<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273642</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</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="-0.75308"
                        y3="1.73289"
                        z3="0.78243"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.09331"
                        y3="1.14186"
                        z3="-1.78243"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.24995"
                        y3="-0.84832"
                        z3="0.97516"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.23773"
                        y3="-1.73624"
                        z3="-1.6641"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.02952"
                        y3="-0.67261"
                        z3="-0.21982"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.09823"
                        y3="2.99577"
                        z3="0.15947"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.95839"
                        y3="-1.72064"
                        z3="1.4797"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.04336"
                        y3="1.36177"
                        z3="1.70194"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.64211"
                        y3="0.73922"
                        z3="-0.75067"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8719"
                        y3="-0.67452"
                        z3="-0.2257"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66305"
                        y3="-0.73303"
                        z3="-0.35626"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.87397"
                        y3="0.78409"
                        z3="-0.6901"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.59143"
                        y3="-1.10962"
                        z3="0.45922"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.61617"
                        y3="1.12695"
                        z3="-1.50593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.90454"
                        y3="-1.10075"
                        z3="0.44447"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.97681"
                        y3="1.67848"
                        z3="0.53832"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.92305"
                        y3="3.00231"
                        z3="0.18781"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.9520"
                        y3="2.30834"
                        z3="-0.66695"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.32997"
                        y3="-1.9773"
                        z3="0.02596"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.48193"
                        y3="-2.82275"
                        z3="-0.88791"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.32642"
                        y3="-1.06265"
                        z3="0.34574"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.60255"
                        y3="-2.52266"
                        z3="0.05213"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.68525"
                        y3="-1.3624"
                        z3="-1.29328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.77951"
                        y3="0.99286"
                        z3="-1.32792"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.5264"
                        y3="-0.65582"
                        z3="1.48299"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.58774"
                        y3="-2.20358"
                        z3="0.66091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.62115"
                        y3="2.21458"
                        z3="-1.75026"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.66078"
                        y3="0.61228"
                        z3="-2.49181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.37314"
                        y3="3.7899"
                        z3="-0.36415"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3707"
                        y3="3.48165"
                        z3="1.08186"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.68772"
                        y3="1.7418"
                        z3="-0.05937"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.51925"
                        y3="3.01494"
                        z3="-1.30432"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.88766"
                        y3="-2.58909"
                        z3="0.76376"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.07908"
                        y3="-1.38014"
                        z3="-0.53026"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.07147"
                        y3="-3.28552"
                        z3="-1.70486"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.97183"
                        y3="-3.64582"
                        z3="-0.34867"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.16883"
                        y3="3.60663"
                        z3="0.94107"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.31779"
                        y3="-0.84101"
                        z3="1.42748"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.00215"
                        y3="-0.37777"
                        z3="-0.19637"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.62996"
                        y3="-2.79865"
                        z3="0.31548"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.4540"
                        y3="-2.75416"
                        z3="-1.01042"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.92809"
                        y3="-3.17668"
                        z3="0.62578"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
               </bondArray>
               <formula concise="C14H20O4S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.4073999999998</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/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/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-21452.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=000273642.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">000273642</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 17 9 18 10 19 10 20 15 21 16 37 15 16 11 14 12 13 13 15 23 14 16 24 25 26 27 28 18 29 30 31 32 20 33 34 35 36 22 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8303 1.8259 1.8255 1.8282 1.8361 1.8281 1.8248 1.8251 1.3748 1.4676 1.3761 0.9945 1.2078 1.2078 1.5243 1.5179 1.5308 1.5159 1.5429 1.5224 1.129 1.5379 1.523 1.1271 1.1217 1.1124 1.1147 1.113 1.507 1.1079 1.1088 1.1097 1.1078 1.5064 1.1089 1.1078 1.1086 1.1083 1.5146 1.1043 1.1043 1.0959 1.0976 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 10 10 15 16 1 1 1 2 2 11 3 3 3 4 4 12 9 9 9 13 13 15 10 10 10 14 14 16 10 10 10 11 11 25 9 9 9 12 12 27 5 5 7 6 6 8 1 1 1 18 18 29 2 2 2 17 17 31 3 3 3 20 20 33 4 4 4 19 19 35 5 5 5 22 22 38 21 21 21 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 18 19 20 21 37 2 11 14 11 14 14 4 12 13 12 13 13 13 15 23 15 23 23 14 16 24 16 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 11 11 8 12 12 18 29 30 29 30 30 17 31 32 31 32 32 20 33 34 33 34 34 19 35 36 35 36 36 22 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">98.2511 99.7446 99.3387 98.4999 117.0086 112.2038 107.7862 107.8659 109.1687 110.3862 108.7487 112.7583 108.0584 106.7141 108.1367 108.3603 111.0069 114.3119 111.1821 112.3703 108.9015 109.0318 108.5776 106.6095 111.8549 108.3591 110.4418 110.621 108.3965 107.0619 112.2051 110.1953 111.5296 109.6637 109.4607 103.4253 110.9207 111.2218 110.8445 109.2765 109.5129 104.8827 122.5118 109.7507 127.6711 120.7576 110.2474 128.8156 107.5818 109.7816 107.2568 112.564 112.381 107.1449 108.615 108.6466 107.2429 112.1627 112.4711 107.5275 109.2089 106.9999 109.1057 112.156 112.2496 106.941 107.9189 107.3147 109.5877 112.4548 112.3792 107.054 110.0339 108.4966 100.7617 112.6316 113.0234 111.1731 111.5349 111.4878 111.1001 107.8418 107.4306 107.2335</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="124">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">17 17 17 9 9 9 18 18 18 9 9 9 19 19 19 10 10 10 20 20 20 10 10 10 21 21 15 15 15 37 37 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 11 11 11 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 12 12 12 9 9 9 15 15 15 23 23 23 9 9 13 13 23 23 10 10 10 16 16 16 24 24 24 10 10 14 14 24 24 1 1 1 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 5 5 5 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">9 9 9 17 17 17 9 9 9 18 18 18 10 10 10 19 19 19 10 10 10 20 20 20 15 15 21 21 21 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">2 11 14 18 29 30 1 11 14 17 31 32 4 12 13 20 33 34 3 12 13 19 35 36 7 11 22 38 39 8 12 13 15 23 13 15 23 13 15 23 12 27 28 12 27 28 12 27 28 14 16 24 14 16 24 14 16 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 5 7 5 7 5 7 9 27 28 9 27 28 9 27 28 6 8 6 8 6 8 2 31 32 2 31 32 2 31 32 4 35 36 4 35 36 4 35 36 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">-19.0739 -138.2681 98.888 39.5863 -83.2148 160.6961 -2.403 115.1737 -120.635 29.1384 -93.1226 150.9306 2.41 -113.9387 122.6463 -28.4125 -150.0222 94.614 18.4512 133.7243 -99.9685 -38.4128 -159.8313 84.2563 -3.1789 174.067 -75.2636 48.3701 165.1948 -4.3846 -179.9293 -65.2352 57.2899 175.1718 177.2373 -60.2376 57.6443 55.3842 177.9094 -64.2087 63.6961 -58.146 -174.4206 -178.9482 59.2096 -57.065 -56.1749 -178.0171 65.7083 -169.7802 -47.5778 69.3976 74.0725 -163.7252 -46.7497 -50.2881 71.9143 -171.1103 168.2383 45.7308 -68.5403 -73.3893 164.1032 49.8321 49.5488 -72.9587 172.7701 -51.0855 71.7227 -175.4622 -175.5186 -52.7104 60.1048 68.7002 -168.4916 -55.6765 51.3847 -131.5496 175.1162 -7.8181 -67.8459 109.2198 52.4474 175.4202 -70.2109 -68.4511 54.5217 168.8906 174.4503 -62.5769 51.792 174.8209 -0.2642 -62.2262 122.6887 55.6918 -119.3933 -44.6882 75.411 -163.2305 76.3838 -163.517 -42.1585 -162.5294 -42.4302 78.9283 43.5892 161.7595 -77.3534 162.0243 -79.8055 41.0817 -77.5439 40.6263 161.5135 -170.6052 -49.9859 69.5639 68.2051 -171.1756 -51.6258 -58.8336 61.7857 -178.6645</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">252</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17766 NPrTT= 85596 LenC2= 15385 LenP2D= 46025.</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= 292 RedAO= T EigKep= 1.24D-03 NBF= 292</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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 14 out of a maximum of 252</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="120">0.00109 0.00360 0.00462 0.00534 0.00551 0.00623 0.00769 0.00826 0.00901 0.01042 0.01171 0.02007 0.02036 0.02214 0.02643 0.03745 0.03896 0.04123 0.04259 0.04352 0.04431 0.04583 0.04735 0.04860 0.04959 0.05027 0.05117 0.05333 0.05507 0.05568 0.05615 0.05678 0.05712 0.05741 0.05817 0.05909 0.06094 0.06249 0.06347 0.07782 0.08031 0.08428 0.08460 0.08610 0.08827 0.09294 0.09703 0.10451 0.10840 0.11029 0.11056 0.11153 0.11595 0.11600 0.11891 0.12259 0.12487 0.13732 0.13893 0.15587 0.15844 0.15903 0.15999 0.16012 0.16136 0.18055 0.19140 0.19947 0.20390 0.20698 0.21364 0.21927 0.22732 0.22886 0.23413 0.23931 0.24041 0.24162 0.24241 0.24777 0.24937 0.25327 0.25794 0.26139 0.26945 0.28637 0.28694 0.29241 0.29740 0.30211 0.30544 0.30674 0.30738 0.30899 0.31100 0.31698 0.32130 0.32156 0.32310 0.32533 0.32697 0.32720 0.32739 0.32766 0.32803 0.32832 0.32836 0.33206 0.33216 0.33566 0.33947 0.34054 0.34545 0.36707 0.44282 0.48688 0.49531 0.50153 0.97647 1.01358</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.95843908D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00153506 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000133 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="252">3.64282 3.57230 3.64062 3.55228 3.65178 3.58495 3.63014 3.56356 2.63531 2.83234 2.64990 1.88055 2.36658 2.35915 2.95431 2.93114 2.91999 2.90269 2.93955 2.90171 2.09606 2.94834 2.89062 2.09034 2.08885 2.08515 2.08217 2.09552 2.88925 2.08200 2.08725 2.07963 2.08705 2.88645 2.08672 2.08113 2.08565 2.08295 2.89298 2.08655 2.08318 2.08995 2.08569 2.08375 1.68742 1.69192 1.70475 1.64403 2.02644 1.89848 1.87822 1.90488 1.95065 1.97379 1.80677 1.94762 1.86645 1.93325 1.90604 1.86579 1.93911 1.95127 1.95946 2.00543 1.84911 1.88156 1.89367 1.86982 1.92676 1.96886 1.90018 1.94502 1.87137 1.84686 1.96890 1.90052 1.91614 1.92227 1.89774 1.85484 2.01593 1.90126 1.88732 1.91101 1.87294 1.86986 2.14284 1.95551 2.18316 2.12721 1.91523 2.24026 1.88068 1.91069 1.84430 1.94795 1.95707 1.91945 1.87376 1.89973 1.85405 1.95367 1.95061 1.92779 1.89785 1.85204 1.90256 1.94535 1.94191 1.92137 1.87054 1.85541 1.90462 1.96074 1.95370 1.91496 1.93063 1.89562 1.80603 1.94506 1.95307 1.92801 1.91587 1.93414 1.93233 1.88949 1.88765 1.90324 -0.19301 -2.34108 1.77937 0.68244 -1.43918 2.77762 -0.23094 1.87429 -2.29834 0.70596 -1.41202 2.79522 -0.12109 -2.14808 1.97872 -0.45192 -2.54649 1.66795 0.51963 2.59101 -1.55888 -0.86551 -2.96566 1.25341 0.00961 3.09190 -1.49328 0.64658 2.69550 -0.05718 3.11527 -1.32722 0.83122 2.89180 2.86597 -1.25877 0.80181 0.83730 2.99574 -1.22686 1.29412 -0.86446 -2.89099 -2.97255 1.15206 -0.87447 -0.84440 -3.00297 1.25368 -3.07190 -0.88309 1.16147 1.18388 -2.91049 -0.86593 -0.94176 1.24705 -2.99158 3.13271 0.99305 -1.03100 -1.09585 3.04767 1.02362 0.98703 -1.15264 3.10650 -0.92877 1.19867 -3.05863 3.12829 -1.02745 0.99842 1.10886 -3.04688 -1.02100 1.15271 -2.04982 -2.93120 0.14946 -0.89616 2.18450 0.89388 3.04733 -1.21202 -1.30837 0.84508 2.86891 2.96139 -1.16835 0.85549 2.95193 -0.15626 -1.15236 2.02264 0.87610 -2.23208 -0.92385 1.15991 -2.95032 1.17442 -3.02500 -0.85205 -2.94624 -0.86248 1.31047 0.87654 2.90825 -1.21118 2.91218 -1.33930 0.82446 -1.21910 0.81261 2.97636 -3.05627 -0.97007 1.14414 1.11615 -3.08084 -0.96663 -1.05242 1.03378 -3.13520</array>
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                     </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">0.000150 0.000031 0.009740 0.001534</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">-8.100993e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 17 9 18 10 19 10 20 15 21 16 37 15 16 11 14 12 13 13 15 23 14 16 24 25 26 27 28 18 29 30 31 32 20 33 34 35 36 22 38 39 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.9277 1.8904 1.9265 1.8798 1.9324 1.8971 1.921 1.8858 1.3945 1.4988 1.4023 0.9951 1.2523 1.2484 1.5634 1.5511 1.5452 1.536 1.5555 1.5355 1.1092 1.5602 1.5296 1.1062 1.1054 1.1034 1.1018 1.1089 1.5289 1.1017 1.1045 1.1005 1.1044 1.5274 1.1042 1.1013 1.1037 1.1022 1.5309 1.1042 1.1024 1.106 1.1037 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 9 10 10 15 16 1 1 1 2 2 11 3 3 3 4 4 12 9 9 9 13 13 15 10 10 10 14 14 16 10 10 10 11 11 25 9 9 9 12 12 27 5 5 7 6 6 8 1 1 1 18 18 29 2 2 2 17 17 31 3 3 3 20 20 33 4 4 4 19 19 35 5 5 5 22 22 38 21 21 21 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">17 18 19 20 21 37 2 11 14 11 14 14 4 12 13 12 13 13 13 15 23 15 23 23 14 16 24 16 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 11 11 8 12 12 18 29 30 29 30 30 17 31 32 31 32 32 20 33 34 33 34 34 19 35 36 35 36 36 22 38 39 38 39 39 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">96.6823 96.9397 97.6749 94.1959 116.1064 108.7747 107.6139 109.1418 111.7638 113.0897 103.5205 111.5904 106.9396 110.7673 109.2078 106.9016 111.1031 111.7998 112.269 114.9027 105.9461 107.8052 108.4995 107.133 110.3951 112.8074 108.8724 111.4412 107.2216 105.8173 112.8097 108.8918 109.7866 110.1379 108.7326 106.2745 115.5043 108.934 108.1354 109.4926 107.3117 107.1352 122.7754 112.0425 125.0861 121.8804 109.7344 128.3574 107.7553 109.4742 105.6704 111.6093 112.132 109.9764 107.3584 108.8467 106.2293 111.937 111.7618 110.4542 108.7387 106.1142 109.0087 111.4604 111.2631 110.0864 107.1739 106.3073 109.1269 112.3423 111.9389 109.7193 110.6169 108.6113 103.4777 111.4435 111.9026 110.4667 109.7713 110.8183 110.7144 108.2596 108.1542 109.0474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">17 17 17 9 9 9 18 18 18 9 9 9 19 19 19 10 10 10 20 20 20 10 10 10 21 21 15 15 15 37 37 1 1 1 2 2 2 14 14 14 1 1 1 2 2 2 11 11 11 3 3 3 4 4 4 13 13 13 3 3 3 4 4 4 12 12 12 9 9 9 15 15 15 23 23 23 9 9 13 13 23 23 10 10 10 16 16 16 24 24 24 10 10 14 14 24 24 1 1 1 29 29 29 30 30 30 3 3 3 33 33 33 34 34 34 5 5 5 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">9 9 9 17 17 17 9 9 9 18 18 18 10 10 10 19 19 19 10 10 10 20 20 20 15 15 21 21 21 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">2 11 14 18 29 30 1 11 14 17 31 32 4 12 13 20 33 34 3 12 13 19 35 36 7 11 22 38 39 8 12 13 15 23 13 15 23 13 15 23 12 27 28 12 27 28 12 27 28 14 16 24 14 16 24 14 16 24 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 10 25 26 5 7 5 7 5 7 9 27 28 9 27 28 9 27 28 6 8 6 8 6 8 2 31 32 2 31 32 2 31 32 4 35 36 4 35 36 4 35 36 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-11.0587 -134.134 101.9502 39.1011 -82.4587 159.1462 -13.2317 107.3888 -131.6854 40.4484 -80.9028 160.1543 -6.9378 -123.0757 113.372 -25.8934 -145.9028 95.5666 29.7727 148.4539 -89.3175 -49.5902 -169.9197 71.8148 0.5507 177.1531 -85.5588 37.0461 154.4407 -3.2759 178.4916 -76.0443 47.6253 165.6877 164.208 -72.1223 45.94 47.9738 171.6434 -70.2942 74.1474 -49.5299 -165.6414 -170.3144 66.0083 -50.1032 -48.3804 -172.0577 71.8308 -176.007 -50.5974 66.5471 67.8316 -166.7588 -49.6143 -53.959 71.4506 -171.4049 179.4911 56.8974 -59.0722 -62.7875 174.6189 58.6493 56.5525 -66.0412 177.9892 -53.2145 68.679 -175.2467 179.2377 -58.8688 57.2055 63.5333 -174.5732 -58.499 66.0454 -117.4458 -167.9452 8.5636 -51.3463 125.1625 51.2157 174.5992 -69.4436 -74.9643 48.4192 164.3765 169.6752 -66.9413 49.016 169.1332 -8.9528 -66.0255 115.8885 50.1969 -127.889 -52.9328 66.4578 -169.0411 67.2895 -173.3198 -48.8188 -168.8073 -49.4167 75.0844 50.222 166.6302 -69.3955 166.8554 -76.7364 47.2378 -69.8493 46.5589 170.5331 -175.1113 -55.5811 65.5543 63.9508 -176.5189 -55.3836 -60.2992 59.231</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.753078"
                                 y3="1.732891"
                                 z3="0.782425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.09331"
                                 y3="1.141862"
                                 z3="-1.782433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.249947"
                                 y3="-0.848323"
                                 z3="0.975159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.23773"
                                 y3="-1.736241"
                                 z3="-1.664098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.029523"
                                 y3="-0.672613"
                                 z3="-0.219816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.098235"
                                 y3="2.995765"
                                 z3="0.159474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.958392"
                                 y3="-1.720639"
                                 z3="1.479704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.043356"
                                 y3="1.36177"
                                 z3="1.701938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.642114"
                                 y3="0.73922"
                                 z3="-0.75067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.871896"
                                 y3="-0.674521"
                                 z3="-0.225702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.663053"
                                 y3="-0.733025"
                                 z3="-0.356259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.873966"
                                 y3="0.784092"
                                 z3="-0.690097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.591429"
                                 y3="-1.109617"
                                 z3="0.459219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.616171"
                                 y3="1.126947"
                                 z3="-1.505932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.904543"
                                 y3="-1.100753"
                                 z3="0.444472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.976812"
                                 y3="1.678477"
                                 z3="0.538318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.923052"
                                 y3="3.002314"
                                 z3="0.187806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.951998"
                                 y3="2.308339"
                                 z3="-0.666952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.32997"
                                 y3="-1.977295"
                                 z3="0.025955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.481928"
                                 y3="-2.82275"
                                 z3="-0.887913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.326421"
                                 y3="-1.062649"
                                 z3="0.345738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.602547"
                                 y3="-2.522664"
                                 z3="0.052127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.685253"
                                 y3="-1.362396"
                                 z3="-1.293284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.779509"
                                 y3="0.992862"
                                 z3="-1.327919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.526396"
                                 y3="-0.655821"
                                 z3="1.482988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.587735"
                                 y3="-2.203581"
                                 z3="0.660907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.62115"
                                 y3="2.214576"
                                 z3="-1.750257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.660775"
                                 y3="0.61228"
                                 z3="-2.491805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.373135"
                                 y3="3.789903"
                                 z3="-0.364148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.370703"
                                 y3="3.481652"
                                 z3="1.08186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.68772"
                                 y3="1.741797"
                                 z3="-0.059365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.51925"
                                 y3="3.014943"
                                 z3="-1.30432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.887664"
                                 y3="-2.589087"
                                 z3="0.763757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.07908"
                                 y3="-1.380139"
                                 z3="-0.530262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.071466"
                                 y3="-3.285516"
                                 z3="-1.704856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.971828"
                                 y3="-3.645819"
                                 z3="-0.348674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.168832"
                                 y3="3.606625"
                                 z3="0.941065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.317788"
                                 y3="-0.841007"
                                 z3="1.427484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.002148"
                                 y3="-0.377767"
                                 z3="-0.196365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.629956"
                                 y3="-2.798648"
                                 z3="0.315478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.454003"
                                 y3="-2.75416"
                                 z3="-1.010425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.928089"
                                 y3="-3.176684"
                                 z3="0.625778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O4S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.4073999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 2.953648 0.000000 4.766972 6.333683 0.000000 5.192811 5.201479 2.962880 0.000000 3.460222 2.571106 6.394574 5.564280 0.000000 3.180079 4.977651 4.094972 5.073140 6.316230 0.000000 3.723688 4.342079 5.304931 5.243203 2.265844 6.359536 0.000000 2.967032 5.413059 2.620798 4.578826 5.793613 2.247698 5.056147 0.000000 1.830321 1.825548 4.543888 3.905862 2.823969 3.664679 3.571843 3.689797 0.000000 3.701681 4.630930 1.836110 1.824847 4.901423 3.697376 4.321328 2.809213 2.931638 0.000000 2.717618 2.755868 4.134917 3.336379 2.371170 4.668465 2.454393 3.993619 1.524304 2.538983 0.000000 3.157515 4.130433 2.707615 2.726368 5.136863 2.379825 5.066427 2.466624 2.517209 1.530758 2.974821 0.000000 3.161015 4.159565 2.720696 2.758884 3.709900 4.383432 2.813596 3.124131 2.530545 1.515923 1.542903 2.559680 0.000000 2.734701 2.723594 4.122412 3.294285 4.264223 2.909050 4.863244 3.518868 1.517904 2.541874 2.533310 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6.897916 1.467625 7.601422 2.706731 6.949183 4.245346 6.236691 3.744558 6.551962 4.919383 5.714213 2.424189 6.876162 4.724939 3.778643 8.710450 8.098775 0.000000 5.784591 4.805271 8.081898 7.096004 2.443572 8.681305 3.110109 7.872657 5.193207 6.738786 4.346171 7.309634 5.398130 6.556083 3.074897 7.821377 6.141945 5.155577 8.949188 8.144474 1.514628 0.000000 3.727462 2.914309 4.571204 2.970032 2.669033 5.371394 3.072244 4.882391 2.170963 2.855156 1.128989 3.394237 2.182907 2.817047 2.138907 4.437146 4.772470 4.359440 5.222160 4.434226 4.004291 4.301342 0.000000 4.180953 4.896238 2.985874 2.802596 6.143822 2.586135 6.139507 3.139753 3.479232 2.195179 3.971655 1.127125 3.521644 2.174787 5.428161 2.144115 5.333798 5.917561 3.613687 3.904599 7.584227 8.292056 4.189632 0.000000 2.798890 4.556040 2.777171 3.741674 3.942637 4.190041 2.703335 2.533729 2.881108 2.174935 2.191707 2.934552 1.121723 3.481374 2.680661 2.906038 4.589035 5.050516 4.282104 4.364851 5.000868 5.642563 3.110471 3.961802 0.000000 4.160331 4.934562 3.003806 2.889038 4.025431 5.437485 2.717798 3.989274 3.487858 2.184758 2.182116 3.522186 1.112407 3.973464 2.733957 4.124917 5.799071 5.886454 3.802459 3.340444 5.054699 5.235595 2.479305 4.356208 1.753608 0.000000 2.921472 2.918911 4.870299 4.269626 4.899543 2.537540 5.707241 3.829830 2.184419 3.497930 3.504391 2.177102 3.991607 1.114745 4.710347 2.713447 3.293871 3.734933 5.872142 5.856820 6.293795 7.278533 3.835393 2.515843 4.324584 5.033383 0.000000 3.738359 2.892862 4.566948 2.947446 4.520087 3.844031 5.298625 4.478922 2.178344 2.873655 2.850074 2.178877 3.417350 1.113022 4.258763 3.471365 4.423657 4.388489 5.148593 4.725548 5.977388 6.633402 2.673498 2.447143 4.174340 4.227765 1.766017 0.000000 2.435241 3.089062 6.684293 6.728037 4.762195 3.599340 5.840239 4.673002 3.160769 5.520913 4.578336 4.436756 5.342541 3.514590 4.985457 4.061368 1.107862 2.186214 8.120232 8.220289 5.724779 7.102879 5.280403 5.098700 5.175383 6.388865 2.894845 4.331397 0.000000 2.400945 3.708873 7.095898 7.483605 4.402990 4.588931 5.233747 4.935819 3.723858 6.081376 4.769461 5.332342 5.499242 4.600296 4.649947 4.737907 1.108823 2.184699 8.707127 8.824895 5.001738 6.487934 5.652155 6.206915 5.066830 6.422728 4.310169 5.494928 1.783564 0.000000 3.053001 2.423021 7.477311 7.055698 2.507657 5.924323 4.165066 6.007649 3.280058 6.064288 3.919375 5.678677 5.168231 4.581929 3.393179 5.696328 2.182670 1.109693 8.838681 8.539639 2.904645 4.362908 4.491478 6.632887 5.087848 5.862108 4.652848 5.109010 3.105629 2.462524 0.000000 3.694573 2.402151 8.120522 7.473019 3.874797 5.805101 5.710762 6.535530 3.709900 6.621179 4.806656 5.868624 6.084385 4.550482 4.754420 5.948794 2.185051 1.107837 9.396932 9.125160 4.472245 5.803324 5.214668 6.615416 6.132768 6.925492 4.240561 4.965432 2.467853 2.689021 1.788630 0.000000 7.106181 8.314870 2.399389 3.693775 8.205007 6.271893 6.937958 4.957776 6.629447 3.706676 5.959015 4.751253 4.554032 6.099676 6.960687 5.170685 8.830704 9.353716 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5.297677 8.612137 9.021636 8.570863 9.349497 2.454509 3.099482 1.782765 0.000000 3.474709 5.626576 4.584379 5.944564 6.832453 0.994494 6.760462 2.373615 4.357223 4.447216 5.341833 3.273275 4.996330 3.814099 6.244870 1.979099 4.204296 5.522152 6.057071 6.812213 8.021524 9.176599 6.150552 3.514679 4.599970 6.028005 3.402401 4.798430 3.779246 4.543437 6.227170 6.143787 6.768333 5.958369 7.623813 7.409870 0.000000 4.443896 4.379913 7.581244 7.303023 2.097994 7.582481 2.518577 6.737337 4.555442 6.408817 4.068229 6.742619 5.010998 6.068091 2.618689 6.838158 4.694963 4.021247 8.833977 8.374004 1.104253 2.191042 4.568341 7.831152 4.848040 5.148631 6.620252 6.500689 5.772890 4.753523 3.046077 4.792574 9.393437 9.613769 9.282605 8.010007 7.879992 0.000000 4.844327 3.645027 8.348111 7.511027 1.994676 7.869103 3.725180 7.501245 4.534844 6.880509 4.356549 6.991039 5.679216 5.961932 3.244771 7.312577 4.588395 3.411705 9.470815 8.856395 1.104331 2.195908 4.561612 7.982056 5.784664 5.942668 6.384066 6.190148 5.528776 4.842879 2.497807 3.864846 10.179398 10.136439 9.646814 8.619029 8.282034 1.822039 0.000000 6.673592 5.695324 9.115461 8.182170 3.401296 9.660460 3.999738 8.838047 6.207395 7.815534 5.421084 8.375921 6.448187 7.598811 4.096119 8.829339 6.885390 5.849611 9.997928 9.191037 2.171131 1.095943 5.394536 9.369920 6.622345 6.255646 8.275023 7.686909 7.873463 7.117039 4.952618 6.393486 10.529255 10.835631 9.921511 8.668880 10.111379 2.605897 2.552801 0.000000 6.086443 4.620374 8.180807 6.800201 2.643302 8.795574 3.673824 8.155579 5.177033 6.705049 4.345598 7.257068 5.506429 6.404310 3.369010 7.962553 6.401442 5.291776 8.878952 7.937173 2.171788 1.097576 4.027467 8.152587 5.951849 5.340001 7.140929 6.299870 7.261830 6.899503 4.658898 5.851725 9.510085 9.643555 8.570192 7.508391 9.387750 3.101952 2.571070 1.772812 0.000000 5.848860 5.274062 7.554306 6.733181 2.791563 8.639048 2.594024 7.577192 5.294010 6.373826 4.194797 7.147245 4.972580 6.611787 2.904669 7.645135 6.510915 5.719212 8.366233 7.571320 2.169386 1.100778 4.182156 8.135964 5.189605 4.619614 7.443575 6.718128 7.486059 6.853240 4.971786 6.498359 8.836391 9.257057 8.332861 6.984161 9.126069 2.499997 3.108610 1.770748 1.769823 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3389615 0.1759526 0.1424655</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  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="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5962</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.5633 -140.8715 -173.4988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3526 -5.1744 6.5201</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7479 9.4397 -23.1876 -10.3526 -5.1744 6.5201</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.1296 42.8396 67.6873 2.4866 -29.3354 18.0005 -11.2310 8.5385 34.6416 0.7657</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5781.8837 -2757.4040 -1269.2111 199.7553 -98.4287 258.8136 74.3916 -55.7688 -12.1644 -1348.0689 -1320.1955 -710.7876 15.8267 26.9048 101.0179</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.0441"
                                 y3="2.059681"
                                 z3="0.839662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.825392"
                                 y3="1.4153"
                                 z3="-2.101341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.451705"
                                 y3="-1.08086"
                                 z3="0.972697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.174148"
                                 y3="-1.476988"
                                 z3="-1.819904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.000385"
                                 y3="-0.891792"
                                 z3="-0.290154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.523625"
                                 y3="3.14249"
                                 z3="0.414133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.839602"
                                 y3="-1.41091"
                                 z3="1.655887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="1.473186"
                                 z3="1.980988">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.578233"
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                                 z3="-0.695591">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.973098"
                                 y3="-0.546959"
                                 z3="-0.151128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.59802"
                                 y3="-0.519652"
                                 z3="-0.293729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.043097"
                                 y3="0.963863"
                                 z3="-0.467567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.652976"
                                 y3="-0.925041"
                                 z3="0.537167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.793107"
                                 y3="1.405576"
                                 z3="-1.290134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.843829"
                                 y3="-0.965143"
                                 z3="0.485578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.221109"
                                 y3="1.824301"
                                 z3="0.784546">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.271078"
                                 y3="3.193127"
                                 z3="-0.045415">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.066199"
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                                 z3="-1.033076">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.16087"
                                 y3="-2.424697"
                                 z3="-0.163116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.037178"
                                 y3="-2.964302"
                                 z3="-1.045857">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="-4.26289"
                                 y3="-1.369383"
                                 z3="0.361324">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.414676"
                                 y3="-2.883862"
                                 z3="0.197103">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.587521"
                                 y3="-1.088436"
                                 z3="-1.245922">
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                              </property>
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                                 y3="1.157099"
                                 z3="-1.095237">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.619215"
                                 y3="-0.44745"
                                 z3="1.533467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.622798"
                                 y3="-2.013627"
                                 z3="0.714903">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.808826"
                                 y3="2.499118"
                                 z3="-1.424163">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="0.88389"
                                 y3="0.951581"
                                 z3="-2.297762">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-1.722497"
                                 y3="4.000094"
                                 z3="-0.556994">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.911911"
                                 y3="3.616723"
                                 z3="0.748235">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a31"
                                 x3="-3.707713"
                                 y3="1.606635"
                                 z3="-0.51974">
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                              </property>
                           </atom>
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                                 id="a32"
                                 x3="-3.664882"
                                 y3="2.960127"
                                 z3="-1.722448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.562957"
                                 y3="-3.208216"
                                 z3="0.503051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.971612"
                                 y3="-1.990934"
                                 z3="-0.769237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.417752"
                                 y3="-3.572763"
                                 z3="-1.884337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.302421"
                                 y3="-3.547214"
                                 z3="-0.466807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.612087"
                                 y3="3.694281"
                                 z3="1.237548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.241494"
                                 y3="-1.07898"
                                 z3="1.426388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.052819"
                                 y3="-0.816583"
                                 z3="-0.173141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.390323"
                                 y3="-3.208409"
                                 z3="0.604424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.372584"
                                 y3="-3.169071"
                                 z3="-0.868279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.619478"
                                 y3="-3.417125"
                                 z3="0.744081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O4S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.4073999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.110489 0.000000 5.485705 6.597597 0.000000 5.471603 4.943770 3.096399 0.000000 3.716817 3.159696 6.577233 5.427557 0.000000 3.752627 5.312696 4.360048 5.143212 6.876491 0.000000 3.652951 4.701535 5.345428 5.309960 2.324646 6.427531 0.000000 3.451275 5.705276 3.034622 4.811498 6.113777 2.318192 4.941515 0.000000 1.927699 1.926534 4.828702 3.864046 3.094554 3.934684 3.590248 3.859161 0.000000 4.108494 4.699183 1.932437 1.920986 4.987361 3.772881 4.306785 2.943085 3.028395 0.000000 2.852459 2.918551 4.280077 3.306148 2.431020 4.863848 2.477271 4.092808 1.563356 2.575214 0.000000 3.527102 4.223532 2.870440 2.793518 5.376955 2.398899 5.022346 2.503686 2.631370 1.545191 3.034227 0.000000 3.446757 4.310595 2.836697 2.859090 3.746013 4.478758 2.774986 3.179072 2.589777 1.536040 1.555545 2.551448 0.000000 2.887769 2.741293 4.286131 3.239924 4.546255 2.985982 4.852091 3.545779 1.551094 2.549923 2.575763 1.560194 2.964868 0.000000 3.148730 3.515536 5.319150 4.660620 1.394546 5.996033 1.252338 4.920407 2.612194 3.892199 1.535521 4.442719 2.497661 3.965715 0.000000 3.274145 4.986962 3.160653 4.205219 5.982987 1.402264 5.264522 1.248407 3.274360 2.561224 3.821554 1.529649 3.174762 2.553197 4.939038 0.000000 1.890380 2.754294 7.214830 6.687214 4.156724 4.816942 4.927247 5.166895 2.852654 5.657955 4.079891 4.874417 5.084172 3.759507 4.213752 4.768885 0.000000 2.770184 1.879786 7.628898 6.529960 3.315542 5.829794 4.774431 6.094623 2.849605 5.873653 3.848264 5.321192 5.191378 3.978841 3.836191 5.614628 1.528925 0.000000 6.943120 7.371406 1.897072 2.755024 7.324582 5.831583 6.351551 4.878025 5.865995 2.883121 5.127698 4.007491 3.878748 5.223312 6.213495 4.765996 8.540712 8.699310 0.000000 6.741841 6.628692 2.791729 1.885755 6.427951 6.299859 5.787524 5.442698 5.370161 2.788612 4.444848 4.093055 3.514110 4.918472 5.492374 5.191056 8.190996 8.085418 1.527445 0.000000 4.727356 4.445287 7.744159 6.797411 1.498812 8.149636 2.747716 7.207906 4.501708 6.310827 3.818692 6.774701 4.939038 5.999234 2.455749 7.240233 4.994923 4.138459 8.505789 7.603612 0.000000 6.017664 5.519966 8.107546 7.032796 2.491181 9.192608 3.305850 8.086363 5.525403 6.810730 4.516334 7.546496 5.443686 6.908846 3.220862 8.157543 6.448536 5.532418 8.595381 7.555233 1.530899 0.000000 3.803783 2.921089 4.608435 2.847323 2.602705 5.507790 3.176821 4.952009 2.151088 2.836995 1.109187 3.426065 2.178288 2.850997 2.142803 4.527166 4.754720 4.234963 5.050275 4.086239 4.021257 4.466877 0.000000 4.514132 4.870636 3.090900 2.835439 6.328784 2.527395 6.078073 3.187677 3.537999 2.171853 3.990414 1.106159 3.492773 2.163265 5.461032 2.117974 5.686126 6.114980 3.899396 4.123008 7.764558 8.484737 4.178588 0.000000 3.087667 4.760018 2.956124 3.837038 4.077319 4.215134 2.643676 2.502476 2.910643 2.163507 2.196707 2.832557 1.105372 3.381814 2.726292 2.878853 4.909222 5.285116 4.396728 4.339816 5.104785 5.749959 3.097108 3.852165 0.000000 4.402948 5.067781 2.989854 3.019920 3.923787 5.503558 2.704095 4.015355 3.529874 2.173577 2.177084 3.504416 1.103413 3.967383 2.690011 4.158021 6.005239 5.967203 3.668494 3.135808 4.940649 5.138245 2.483080 4.320655 1.767193 0.000000 2.958266 2.927855 5.054304 4.222575 5.224397 2.594956 5.638191 3.804288 2.174635 3.500676 3.517110 2.189865 3.949173 1.101837 4.762855 2.707086 3.445055 3.898009 6.088546 5.912498 6.623863 7.673978 3.853841 2.534199 4.179209 4.997507 0.000000 3.845576 2.755690 4.628217 2.791247 4.745114 3.852685 5.350711 4.495287 2.169403 2.835495 2.894258 2.166454 3.407617 1.108903 4.342956 3.471370 4.477882 4.373436 5.166678 4.640911 6.240750 7.000698 2.726369 2.384945 4.087255 4.235183 1.778674 0.000000 2.485170 3.012765 7.411371 6.839387 5.063077 4.439384 5.847180 5.281905 3.222257 5.873486 4.664961 4.838016 5.576470 3.687449 5.074963 4.699557 1.101748 2.189103 8.720498 8.449634 6.010673 7.430029 5.258890 5.481590 5.443738 6.578979 3.067981 4.372295 0.000000 2.433404 3.761232 7.912855 7.642593 4.627395 5.466404 5.220227 5.642362 3.798011 6.481390 4.852770 5.750474 5.777594 4.771926 4.712035 5.437094 1.104527 2.197732 9.346312 9.050984 5.180357 6.694747 5.614086 6.604047 5.440858 6.648016 4.451094 5.548800 1.807014 0.000000 3.024575 2.466009 7.791486 6.767233 2.606753 6.485409 4.162784 6.379549 3.194295 6.086498 3.773906 5.786855 5.151897 4.570701 3.331481 6.074493 2.192227 1.100491 8.848356 8.164791 3.152964 4.601980 4.186447 6.680941 5.211259 5.777886 4.691868 4.967220 3.109841 2.506294 0.000000 3.774084 2.431825 8.616217 7.334287 4.162968 6.549493 5.818141 7.060655 3.802517 6.823161 4.853426 6.175826 6.232519 4.741012 4.857917 6.497693 2.193038 1.104417 9.626539 8.970744 4.841939 6.196699 5.107650 6.868695 6.369148 7.004507 4.507279 5.005655 2.492523 2.665024 1.811155 0.000000 7.700853 8.304865 2.445628 3.754954 7.949789 6.670701 6.749230 5.465821 6.745543 3.770625 5.873578 4.969712 4.527914 6.222087 6.788122 5.557852 9.379875 9.556820 1.104245 2.187833 9.016484 8.988699 5.837792 4.926116 4.923078 4.122715 7.097980 6.219646 9.622389 10.124898 9.624598 10.521343 0.000000 7.428649 7.718562 2.484489 3.032135 8.061660 5.809048 7.253295 5.241220 6.300665 3.384997 5.780274 4.171094 4.636101 5.409946 7.005501 4.953334 8.936160 9.133585 1.101288 2.183117 9.324190 9.478055 5.652052 3.764507 5.160246 4.595146 6.157782 5.263482 8.986020 9.792776 9.398692 10.000532 1.807621 0.000000 7.684576 7.240057 3.791223 2.437821 7.135930 7.153813 6.696758 6.479574 6.181369 3.774457 5.289418 4.947513 4.529690 5.659125 6.332489 6.138663 9.028936 8.815471 2.198381 1.103679 8.300008 8.133505 4.756224 4.819653 5.411171 4.122950 6.624650 5.202025 9.248360 9.933970 8.914064 9.636834 2.672828 2.481957 0.000000 6.659079 6.658610 3.078299 2.476522 5.933145 6.751083 5.121130 5.587170 5.380174 3.034738 4.196265 4.518525 3.256443 5.242712 4.976497 5.515946 8.156388 7.986713 2.192284 1.102249 6.966495 6.782345 3.873548 4.787835 4.054974 2.563096 6.301229 5.060018 8.553944 8.943577 7.917491 8.918006 2.483057 3.104522 1.803887 0.000000 4.024665 6.002762 4.855624 6.023440 7.407143 0.995144 6.786421 2.385492 4.606806 4.508309 5.514238 3.268998 5.066240 3.864717 6.490830 1.963391 5.073701 6.263869 6.465484 7.052048 8.583342 9.681419 6.267336 3.461545 4.605761 6.067178 3.429996 4.796611 4.701332 5.546169 6.883762 6.978602 7.210399 6.474273 7.950169 7.445802 0.000000 4.518714 4.950137 7.706565 7.201201 2.126478 8.038178 2.435557 6.913548 4.712460 6.433721 4.067746 6.874327 4.976972 6.236964 2.578154 7.113806 4.929467 4.371650 8.656628 7.914892 1.104153 2.190601 4.526903 7.926844 4.902733 5.004110 6.814261 6.652972 6.006342 4.927201 3.359295 5.153837 9.105195 9.514923 8.708841 7.245633 8.354116 0.000000 5.036715 4.372132 8.585436 7.441573 2.057142 8.568644 3.744774 7.867946 4.854110 7.031123 4.466312 7.321797 5.750861 6.352992 3.279267 7.797529 4.881821 3.826542 9.352978 8.415603 1.102374 2.194982 4.600396 8.277810 5.934707 5.868063 6.849657 6.548659 5.868455 5.008655 2.793104 4.311643 9.931782 10.110571 9.070572 7.851250 9.004927 1.812621 0.000000 6.833577 6.434951 9.101843 8.129970 3.446563 10.148927 4.116334 8.989771 6.517795 7.866013 5.567968 8.591436 6.460632 7.944370 4.198094 9.126583 7.150640 6.233314 9.613980 8.591030 2.170765 1.105952 5.566415 9.551310 6.678366 6.131667 8.667207 8.068083 8.170946 7.262619 5.222986 6.814861 9.953797 10.523255 9.160179 7.774358 10.587094 2.555368 2.537587 0.000000 6.429286 5.387494 8.304776 6.828502 2.720875 9.435999 3.984789 8.505313 5.633246 6.903438 4.647243 7.642165 5.680423 6.913011 3.617296 8.434594 6.750630 5.663052 8.594834 7.414717 2.182392 1.103701 4.335707 8.493627 6.172006 5.366130 7.699635 6.830352 7.649626 7.126968 4.834346 6.228765 9.040242 9.418695 7.866681 6.697750 10.016273 3.106632 2.545611 1.790585 0.000000 6.052860 5.887912 7.450639 6.626029 2.798254 8.993061 2.832711 7.671026 5.545608 6.349501 4.312959 7.261261 4.950471 6.845976 3.038416 7.847716 6.792417 6.049362 7.895678 6.907966 2.180305 1.102676 4.309950 8.200255 5.235325 4.468508 7.701499 6.972713 7.765724 7.069348 5.181042 6.837776 8.188650 8.839173 7.513682 6.045830 9.468264 2.513836 3.107825 1.788563 1.796775 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2899527 0.1698918 0.1358919</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= 281 281 281 282 282 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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= 17766 NPrTT= 85596 LenC2= 15230 LenP2D= 45125.</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= 292 RedAO= T EigKep= 1.38D-03 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 283 283 283 283 284 MxSgAt= 42 MxSgA2= 42.</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">-2436.73577399455</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2436.69503406194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040739932609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.02306982574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328035763798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2436.91002029954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113049526205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.19395035891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283930059376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20462343598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010673077073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20514159730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000518161314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20520999911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068401807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20521822495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008225841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562144732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000403222371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562343291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001985596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562232232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001110590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562400684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001684518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562408575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562408794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562408814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562408817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.20562408819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-2437.20562409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.430565082361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.135472333011e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.689796440151e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277930 IEndB=      277930 NGot=   402653184 MDV=   402477451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477451 LenY=   402391746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.39404886e-01 4.90158586e-01 -7.15593120e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 16 16 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002990909 0.004754153 0.042155680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006298296 0.018287569 -0.056219253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022622765 -0.003995296 0.038175876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009743244 -0.003883935 -0.043867048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005602408 -0.007925770 -0.000469935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005343178 0.024497393 -0.016234943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004525157 -0.034529243 0.058315091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002678399 -0.017692621 0.064155400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000785666 -0.003901167 -0.006050676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001039878 0.004880512 0.002847551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008010355 -0.020480233 -0.001458094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005021680 0.006469655 -0.007709272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013272250 -0.004126344 0.019108765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009928143 0.008575347 -0.018678631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643510 0.024233741 -0.045455049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176802 0.022122020 -0.043610519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002027489 0.024664122 0.000658217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025283805 0.001899894 0.001729475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025195499 -0.004728756 -0.002643937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005495727 -0.027269890 0.001209711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005793366 0.006567420 0.000513898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000591 -0.010335235 0.001468716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000876324 0.007750584 0.007084722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009214645 -0.004365858 0.008794568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000177042 -0.000371746 -0.009292326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003009845 0.004844909 -0.004352100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547747 -0.006502298 0.004262485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597758 -0.002114226 0.003458349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001779879 -0.003118625 -0.001422925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466527 -0.003071762 -0.001253423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004175148 0.002665405 0.001064501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002935738 -0.000169673 0.000634993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002919612 -0.000394658 -0.001645982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003014708 -0.002473375 -0.001964501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001387360 0.002749078 0.000886823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001832115 0.003328713 0.001378710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000386919 -0.005186216 0.000968308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991087 -0.000745055 0.000938289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004973069 -0.002872336 0.003820895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006300442 -0.000081801 0.001737730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000599980 0.001753166 -0.005065584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000865820 0.000292438 0.002025444</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064155400</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015408261</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">-2437.26438037768</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26450717821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126800533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26450641446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000763749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443408651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000072327953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443308072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001005796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443490502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001824308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443607312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001168095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443629540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000222284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443629648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443629710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443629716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26443629729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-2437.26443630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.428827283381e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.115185551237e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.589351007148e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      277930 IEndB=      277930 NGot=   402653184 MDV=   402477451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402477451 LenY=   402391746</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
                     <array dataType="xsd:string" dictRef="x:label" size="292">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="292">-88.087170 -88.084128 -88.080707 -88.077369 -18.809511 -18.801603 -18.767362 -18.756272 -10.039418 -10.026233 -9.982388 -9.977572 -9.955729 -9.942151 -9.939863 -9.938145 -9.937229 -9.934096 -9.931209 -9.919939 -9.903030 -9.893601 -7.688104 -7.684865 -7.681609 -7.677669 -5.711382 -5.708323 -5.707144 -5.705290 -5.703730 -5.701372 -5.700725 -5.696913 -5.696624 -5.693653 -5.689934 -5.686219 -1.017068 -1.003891 -0.937432 -0.925750 -0.806820 -0.778161 -0.748941 -0.724146 -0.699482 -0.695634 -0.668658 -0.666742 -0.642603 -0.612466 -0.602668 -0.574171 -0.557783 -0.540724 -0.539160 -0.522980 -0.492625 -0.475832 -0.450821 -0.444638 -0.439168 -0.432219 -0.431417 -0.418083 -0.413368 -0.410017 -0.408254 -0.399389 -0.392959 -0.386977 -0.383434 -0.373428 -0.361127 -0.359138 -0.354772 -0.353003 -0.349447 -0.339270 -0.336933 -0.326914 -0.324242 -0.318015 -0.313776 -0.307242 -0.301982 -0.298351 -0.290575 -0.281409 -0.273030 -0.267948 -0.260350 -0.252920 -0.230588 -0.224872 -0.203292 -0.198291 -0.194133 -0.188858 -0.055199 -0.047471 -0.033821 -0.032545 -0.007766 0.007849 0.010482 0.015937 0.027057 0.033102 0.044970 0.054259 0.082325 0.093498 0.098410 0.101128 0.107606 0.114342 0.119146 0.126400 0.129817 0.134301 0.138501 0.144791 0.149552 0.151517 0.154651 0.155861 0.162982 0.165830 0.173334 0.175888 0.180146 0.185011 0.187744 0.193629 0.196049 0.197000 0.201125 0.207821 0.219088 0.223169 0.234643 0.245719 0.258014 0.260776 0.264255 0.267369 0.270539 0.278735 0.281329 0.285188 0.289772 0.292127 0.296337 0.298662 0.302893 0.312415 0.317359 0.333729 0.339935 0.345153 0.351801 0.365792 0.374237 0.390599 0.394201 0.404657 0.410649 0.416116 0.424125 0.431978 0.440314 0.451613 0.454301 0.464001 0.477801 0.479338 0.485576 0.491943 0.497081 0.502156 0.513681 0.521175 0.538315 0.546613 0.548814 0.568588 0.577087 0.593574 0.608375 0.622786 0.631194 0.643612 0.662825 0.677949 0.692259 0.702482 0.709247 0.723560 0.732975 0.747710 0.763144 0.776205 0.785422 0.790562 0.817439 0.836868 0.854187 0.859530 0.864767 0.869636 0.875090 0.885407 0.894130 0.916096 0.926077 0.938474 0.945605 0.951857 0.965884 0.971403 0.995743 1.027846 1.033345 1.035256 1.045009 1.064410 1.079256 1.086773 1.091197 1.101308 1.105719 1.111382 1.128640 1.133796 1.155369 1.160839 1.185115 1.186680 1.197235 1.212527 1.221206 1.240569 1.275941 1.294042 1.343720 1.385706 1.450787 1.521035 1.634501 1.702032 1.745656 1.786764 5.142171 5.145977 5.169833 5.180888 5.191740 5.192728 5.200910 5.241019 5.253931 5.283108 5.295582 5.327313 7.430386 7.459809 7.485473 7.497659 22.390825 22.437348 22.485058 22.494058 22.503736 22.543989 22.584123 22.605497 22.609311 22.620386 22.647015 22.677954 22.692332 22.706870 41.468904 41.524186 41.558091 41.572515 191.667788 191.702738 191.734667 191.745750</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.428827283381D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9917.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T04:22:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S S S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.314934 0.402490 0.399506 0.303885 -0.252675 -0.413220 -0.185539 -0.177247 -0.847057 -0.906698 -0.112308 -0.079191 -0.361736 -0.352264 0.237216 0.152339 -0.623635 -0.647704 -0.650459 -0.637164 -0.252550 -0.695931 0.294625 0.309067 0.295233 0.269879 0.281855 0.257480 0.272470 0.267466 0.272546 0.266197 0.264708 0.266663 0.267467 0.273723 0.375219 0.230119 0.208885 0.222403 0.229693 0.259312</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="292">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292</array>
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                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.249916 0.294741 0.308152 0.213976 -0.259763 -0.418034 -0.221546 -0.214204 -0.700613 -0.709525 -0.074415 -0.093225 -0.364162 -0.359993 0.224114 0.164510 -0.613495 -0.628979 -0.622452 -0.610844 -0.260712 -0.668101 0.285124 0.297422 0.305153 0.246248 0.284199 0.254554 0.274560 0.263672 0.287833 0.263930 0.261819 0.272872 0.266627 0.273017 0.379822 0.237171 0.214628 0.216832 0.227834 0.251338</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">-7.21451349e-01 8.15476672e-02 -9.61938139e-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">-1.8337 0.2073 -2.4450</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0633</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-136.9421 -136.7671 -175.6328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.9059 -4.5508 5.4567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.8386 13.0136 -25.8522 -9.9059 -4.5508 5.4567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.3401 -10.1295 64.6260 -1.4961 -36.5051 16.5294 -16.7873 -3.8233 32.5191 16.0326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5843.2990 -3153.6680 -1503.8756 225.2542 -131.3324 234.8032 111.7522 -89.4857 18.5847 -1344.9368 -1347.3897 -800.5771 27.3035 22.0689 97.5808</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2437.2644363</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.059E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.304E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.5451606,9.6752821,-19.2204426,-7.3647702,-3.3833759,4.0569216</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H20O4S4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7214513 0.0815477 -0.9619381</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.04409981"
                        y3="2.05968104"
                        z3="0.83966162">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000044458 0.000008450 0.000024735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002655 -0.000046488 -0.000029467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002883 -0.000100709 -0.000016496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027491 -0.000065076 -0.000078651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000093456 0.000014147 -0.000081189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000029279 0.000069052 -0.000033336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014669 -0.000007442 0.000117463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000082343 0.000022672 0.000131168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000113378 0.000009502 -0.000001071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000064930 0.000088789 0.000078509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001559 -0.000113846 0.000047390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000071393 0.000043369 -0.000049532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042299 -0.000070768 0.000079146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000126444 -0.000033509 -0.000008434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000121645 0.000063359 -0.000059830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000124785 -0.000062014 -0.000102066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000025630 0.000092590 0.000095694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000090513 -0.000070413 -0.000107145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000086055 0.000072106 0.000069879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000130605 -0.000079212 -0.000068146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018539 0.000066616 -0.000001181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000082725 -0.000043300 0.000018038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002424 0.000043207 -0.000023822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000021983 -0.000000145 -0.000008739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000177 0.000046177 -0.000009594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018686 0.000048565 -0.000038165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000031023 0.000007454 0.000002010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001246 0.000007764 -0.000003984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001322 -0.000020886 -0.000029118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000210 -0.000016598 -0.000011180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001368 -0.000013540 0.000038583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000025716 -0.000002638 0.000024467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003645 0.000026057 0.000019946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000017170 -0.000022457 -0.000026879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000009911 0.000021242 -0.000022511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000037369 0.000033378 0.000012529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000973 0.000009498 0.000009410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003735 -0.000022986 0.000008911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000020272 -0.000021123 0.000016165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000040530 0.000021526 0.000006700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000003670 -0.000003775 0.000009982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000011158 0.000001407 -0.000000193</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.82539241"
                        y3="1.41530029"
                        z3="-2.10134079"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.45170465"
                        y3="-1.08086032"
                        z3="0.97269713"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.17414832"
                        y3="-1.4769882"
                        z3="-1.81990378"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.00038455"
                        y3="-0.891792"
                        z3="-0.29015381"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.52362501"
                        y3="3.14249007"
                        z3="0.41413266"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.83960157"
                        y3="-1.41090977"
                        z3="1.65588748"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.15975699"
                        y3="1.47318583"
                        z3="1.98098797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57823271"
                        y3="0.99104238"
                        z3="-0.69559131"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97309816"
                        y3="-0.54695897"
                        z3="-0.15112849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59801966"
                        y3="-0.5196519"
                        z3="-0.29372942"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04309749"
                        y3="0.96386294"
                        z3="-0.46756716"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.65297616"
                        y3="-0.92504106"
                        z3="0.53716707"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.79310662"
                        y3="1.40557587"
                        z3="-1.2901344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.84382948"
                        y3="-0.96514262"
                        z3="0.48557793"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.22110869"
                        y3="1.82430054"
                        z3="0.78454552"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.27107819"
                        y3="3.19312729"
                        z3="-0.04541506"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06619875"
                        y3="2.33877359"
                        z3="-1.03307567"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.16086992"
                        y3="-2.42469675"
                        z3="-0.16311621"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.03717807"
                        y3="-2.96430241"
                        z3="-1.04585742"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26288991"
                        y3="-1.36938313"
                        z3="0.36132385"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.41467589"
                        y3="-2.88386159"
                        z3="0.19710335"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.58752132"
                        y3="-1.08843561"
                        z3="-1.24592227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.93319791"
                        y3="1.15709872"
                        z3="-1.09523716"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.6192152"
                        y3="-0.44744958"
                        z3="1.53346668"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.62279785"
                        y3="-2.01362715"
                        z3="0.71490296"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.8088255"
                        y3="2.49911773"
                        z3="-1.42416304"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8838903"
                        y3="0.95158079"
                        z3="-2.2977618"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7224973"
                        y3="4.00009376"
                        z3="-0.55699417"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.91191112"
                        y3="3.61672264"
                        z3="0.74823468"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.70771253"
                        y3="1.60663509"
                        z3="-0.51973983"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.66488238"
                        y3="2.96012737"
                        z3="-1.72244762"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.56295749"
                        y3="-3.20821647"
                        z3="0.50305129"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.97161185"
                        y3="-1.99093354"
                        z3="-0.76923706"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41775197"
                        y3="-3.57276271"
                        z3="-1.88433662"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.3024206"
                        y3="-3.5472141"
                        z3="-0.46680716"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.61208651"
                        y3="3.69428132"
                        z3="1.23754769"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.24149429"
                        y3="-1.07898005"
                        z3="1.42638826"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.05281886"
                        y3="-0.81658345"
                        z3="-0.17314143"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.39032347"
                        y3="-3.20840945"
                        z3="0.60442394"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.37258377"
                        y3="-3.16907112"
                        z3="-0.86827896"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.6194783"
                        y3="-3.41712532"
                        z3="0.74408055"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.4073999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000273642</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Mar-2018</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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H20O4S4)]</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="-1.0441"
                        y3="2.05968"
                        z3="0.83966"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.82539"
                        y3="1.4153"
                        z3="-2.10134"/>
                  <atom elementType="S"
                        id="a3"
                        x3="3.45171"
                        y3="-1.08086"
                        z3="0.9727"/>
                  <atom elementType="S"
                        id="a4"
                        x3="2.17415"
                        y3="-1.47699"
                        z3="-1.8199"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.00039"
                        y3="-0.89179"
                        z3="-0.29015"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.52363"
                        y3="3.14249"
                        z3="0.41413"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.8396"
                        y3="-1.41091"
                        z3="1.65589"/>
                  <atom elementType="O"
                        id="a8"
                        x3="2.15976"
                        y3="1.47319"
                        z3="1.98099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.57823"
                        y3="0.99104"
                        z3="-0.69559"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9731"
                        y3="-0.54696"
                        z3="-0.15113"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59802"
                        y3="-0.51965"
                        z3="-0.29373"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0431"
                        y3="0.96386"
                        z3="-0.46757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.65298"
                        y3="-0.92504"
                        z3="0.53717"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.79311"
                        y3="1.40558"
                        z3="-1.29013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.84383"
                        y3="-0.96514"
                        z3="0.48558"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.22111"
                        y3="1.8243"
                        z3="0.78455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.27108"
                        y3="3.19313"
                        z3="-0.04542"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.0662"
                        y3="2.33877"
                        z3="-1.03308"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.16087"
                        y3="-2.4247"
                        z3="-0.16312"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.03718"
                        y3="-2.9643"
                        z3="-1.04586"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.26289"
                        y3="-1.36938"
                        z3="0.36132"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.41468"
                        y3="-2.88386"
                        z3="0.1971"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.58752"
                        y3="-1.08844"
                        z3="-1.24592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9332"
                        y3="1.1571"
                        z3="-1.09524"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.61922"
                        y3="-0.44745"
                        z3="1.53347"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6228"
                        y3="-2.01363"
                        z3="0.7149"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.80883"
                        y3="2.49912"
                        z3="-1.42416"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.88389"
                        y3="0.95158"
                        z3="-2.29776"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7225"
                        y3="4.00009"
                        z3="-0.55699"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.91191"
                        y3="3.61672"
                        z3="0.74824"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.70771"
                        y3="1.60664"
                        z3="-0.51974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.66488"
                        y3="2.96013"
                        z3="-1.72245"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.56296"
                        y3="-3.20822"
                        z3="0.50305"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.97161"
                        y3="-1.99093"
                        z3="-0.76924"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.41775"
                        y3="-3.57276"
                        z3="-1.88434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.30242"
                        y3="-3.54721"
                        z3="-0.46681"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.61209"
                        y3="3.69428"
                        z3="1.23755"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.24149"
                        y3="-1.07898"
                        z3="1.42639"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.05282"
                        y3="-0.81658"
                        z3="-0.17314"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.39032"
                        y3="-3.20841"
                        z3="0.60442"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.37258"
                        y3="-3.16907"
                        z3="-0.86828"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.61948"
                        y3="-3.41712"
                        z3="0.74408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <formula concise="C14H20O4S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.4073999999998</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/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/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-12731.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=000273642-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000273642</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 32 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000424 0.000118 0.106034 0.026432</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.849997e-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">2696.4127465873</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">656</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">100</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</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="-1.0441"
                                 y3="2.059681"
                                 z3="0.839662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.825392"
                                 y3="1.4153"
                                 z3="-2.101341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.451705"
                                 y3="-1.08086"
                                 z3="0.972697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.174148"
                                 y3="-1.476988"
                                 z3="-1.819904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.000385"
                                 y3="-0.891792"
                                 z3="-0.290154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.523625"
                                 y3="3.14249"
                                 z3="0.414133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.839602"
                                 y3="-1.41091"
                                 z3="1.655887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.159757"
                                 y3="1.473186"
                                 z3="1.980988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.578233"
                                 y3="0.991042"
                                 z3="-0.695591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.973098"
                                 y3="-0.546959"
                                 z3="-0.151128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.59802"
                                 y3="-0.519652"
                                 z3="-0.293729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.793107"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.843829"
                                 y3="-0.965143"
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                                 id="a16"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.271078"
                                 y3="3.193127"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.066199"
                                 y3="2.338774"
                                 z3="-1.033076">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="4.16087"
                                 y3="-2.424697"
                                 z3="-0.163116">
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                           <atom elementType="C"
                                 id="a20"
                                 x3="3.037178"
                                 y3="-2.964302"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.26289"
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                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.414676"
                                 y3="-2.883862"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
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                           <atom elementType="H"
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                                 id="a36"
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                           <atom elementType="H"
                                 id="a37"
                                 x3="2.612087"
                                 y3="3.694281"
                                 z3="1.237548">
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                                 id="a38"
                                 x3="-4.241494"
                                 y3="-1.07898"
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                           </atom>
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                                 id="a39"
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                                 z3="-0.173141">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.390323"
                                 y3="-3.208409"
                                 z3="0.604424">
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                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.372584"
                                 y3="-3.169071"
                                 z3="-0.868279">
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                           <atom elementType="H"
                                 id="a42"
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                                 y3="-3.417125"
                                 z3="0.744081">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O4S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.4073999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.104244 2.187833 9.016483 8.988699 5.837790 4.926116 4.923077 4.122715 7.097980 6.219646 9.622388 10.124898 9.624597 10.521342 0.000000 7.428649 7.718562 2.484489 3.032136 8.061660 5.809049 7.253295 5.241221 6.300665 3.384998 5.780275 4.171095 4.636101 5.409946 7.005501 4.953335 8.936161 9.133586 1.101288 2.183117 9.324190 9.478055 5.652052 3.764508 5.160247 4.595146 6.157782 5.263483 8.986020 9.792777 9.398693 10.000532 1.807620 0.000000 7.684577 7.240057 3.791224 2.437822 7.135931 7.153814 6.696758 6.479575 6.181370 3.774457 5.289418 4.947513 4.529691 5.659125 6.332489 6.138664 9.028936 8.815471 2.198382 1.103680 8.300008 8.133505 4.756224 4.819654 5.411171 4.122951 6.624650 5.202025 9.248360 9.933971 8.914064 9.636834 2.672828 2.481957 0.000000 6.659079 6.658610 3.078299 2.476522 5.933146 6.751083 5.121131 5.587170 5.380174 3.034738 4.196266 4.518525 3.256443 5.242712 4.976496 5.515947 8.156388 7.986714 2.192283 1.102249 6.966495 6.782345 3.873548 4.787835 4.054974 2.563096 6.301229 5.060018 8.553944 8.943578 7.917492 8.918006 2.483056 3.104521 1.803887 0.000000 4.024666 6.002762 4.855623 6.023440 7.407144 0.995144 6.786422 2.385491 4.606807 4.508308 5.514239 3.268998 5.066240 3.864717 6.490830 1.963390 5.073702 6.263870 6.465484 7.052047 8.583343 9.681420 6.267336 3.461545 4.605762 6.067177 3.429996 4.796612 4.701332 5.546170 6.883763 6.978603 7.210398 6.474273 7.950169 7.445802 0.000000 4.518713 4.950137 7.706565 7.201200 2.126478 8.038178 2.435556 6.913548 4.712459 6.433720 4.067745 6.874326 4.976972 6.236964 2.578154 7.113806 4.929467 4.371650 8.656627 7.914891 1.104153 2.190601 4.526903 7.926843 4.902733 5.004110 6.814261 6.652972 6.006342 4.927201 3.359295 5.153837 9.105194 9.514923 8.708841 7.245632 8.354116 0.000000 5.036714 4.372132 8.585436 7.441573 2.057142 8.568644 3.744774 7.867945 4.854110 7.031123 4.466312 7.321796 5.750861 6.352993 3.279268 7.797529 4.881820 3.826542 9.352978 8.415603 1.102374 2.194983 4.600397 8.277811 5.934706 5.868063 6.849658 6.548659 5.868455 5.008655 2.793103 4.311642 9.931782 10.110571 9.070573 7.851251 9.004928 1.812621 0.000000 6.833576 6.434950 9.101843 8.129970 3.446562 10.148926 4.116333 8.989770 6.517794 7.866012 5.567967 8.591435 6.460631 7.944370 4.198093 9.126583 7.150639 6.233314 9.613980 8.591030 2.170765 1.105951 5.566415 9.551309 6.678365 6.131666 8.667207 8.068082 8.170946 7.262619 5.222985 6.814860 9.953796 10.523255 9.160179 7.774358 10.587093 2.555367 2.537587 0.000000 6.429286 5.387494 8.304777 6.828502 2.720875 9.435999 3.984789 8.505313 5.633246 6.903438 4.647242 7.642164 5.680423 6.913011 3.617296 8.434594 6.750629 5.663052 8.594835 7.414718 2.182392 1.103700 4.335707 8.493627 6.172006 5.366131 7.699635 6.830352 7.649627 7.126969 4.834346 6.228765 9.040242 9.418695 7.866681 6.697751 10.016274 3.106632 2.545611 1.790585 0.000000 6.052860 5.887912 7.450639 6.626028 2.798254 8.993060 2.832710 7.671026 5.545608 6.349501 4.312958 7.261260 4.950471 6.845976 3.038416 7.847716 6.792416 6.049362 7.895678 6.907966 2.180305 1.102676 4.309950 8.200255 5.235324 4.468508 7.701499 6.972713 7.765724 7.069348 5.181042 6.837775 8.188650 8.839173 7.513682 6.045830 9.468263 2.513835 3.107826 1.788563 1.796776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H20O4S4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.445686"
                                 y3="-1.779872"
                                 z3="-0.957328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.184731"
                                 y3="-0.913276"
                                 z3="1.937144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.5438"
                                 y3="0.4993"
                                 z3="-1.015285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.276519"
                                 y3="1.205922"
                                 z3="1.720108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.871406"
                                 y3="1.508389"
                                 z3="0.027249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.854809"
                                 y3="-3.469853"
                                 z3="-0.380349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.579231"
                                 y3="1.749461"
                                 z3="-1.890078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.843679"
                                 y3="-1.81282"
                                 z3="-2.001499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.840646"
                                 y3="-0.763845"
                                 z3="0.565051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.960739"
                                 y3="0.274563"
                                 z3="0.069944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.576393"
                                 y3="0.712498"
                                 z3="0.123847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.748354"
                                 y3="-1.213599"
                                 z3="0.427552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.751102"
                                 y3="0.860883"
                                 z3="-0.67331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.415558"
                                 y3="-1.398147"
                                 z3="1.217361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.698145"
                                 y3="1.348921"
                                 z3="-0.709495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.805505"
                                 y3="-2.131198"
                                 z3="-0.794976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.882178"
                                 y3="-2.646767"
                                 z3="-0.086397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.53938"
                                 y3="-1.633049"
                                 z3="0.850658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.449371"
                                 y3="1.729742"
                                 z3="0.109366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.415565"
                                 y3="2.489456"
                                 z3="0.938323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.007571"
                                 y3="2.183411"
                                 z3="-0.679792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.889132"
                                 y3="3.705024"
                                 z3="-0.560125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.491823"
                                 y3="1.300064"
                                 z3="1.060817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.570232"
                                 y3="-1.543092"
                                 z3="1.090531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.661373"
                                 y3="0.36576"
                                 z3="-1.657509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.922566"
                                 y3="1.931107"
                                 z3="-0.880053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.230276"
                                 y3="-2.472038"
                                 z3="1.380063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.556772"
                                 y3="-0.936075"
                                 z3="2.215467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.503107"
                                 y3="-3.5223"
                                 z3="0.464599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.565066"
                                 y3="-2.973704"
                                 z3="-0.890609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.023239"
                                 y3="-0.814516"
                                 z3="0.296613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.260184"
                                 y3="-2.115054"
                                 z3="1.534651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.005372"
                                 y3="2.407139"
                                 z3="-0.56246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.150574"
                                 y3="1.177255"
                                 z3="0.754275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.874501"
                                 y3="3.046188"
                                 z3="1.773511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.815113"
                                 y3="3.175861"
                                 z3="0.319244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.866799"
                                 y3="-4.054348"
                                 z3="-1.185665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.007355"
                                 y3="1.860306"
                                 z3="-1.735612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.899507"
                                 y3="1.79815"
                                 z3="-0.158972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.777996"
                                 y3="4.185928"
                                 z3="-1.009324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.827869"
                                 y3="4.011666"
                                 z3="0.498352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.995162"
                                 y3="4.069734"
                                 z3="-1.092758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a37" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                        </bondArray>
                        <formula concise="C14H20O4S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">360.4073999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2899526 0.1698918 0.1358919</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= 17766 NPrTT= 85596 LenC2= 15230 LenP2D= 45125.</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= 292 RedAO= T EigKep= 1.38D-03 NBF= 292</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292</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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42.</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">-2436.79394347607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2436.66886863898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.125074837084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.02648911366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.357620474679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2436.88848731429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138001799374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.22572591464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337238600352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26303674540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037310830758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26372770134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000690955940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26398056596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252864623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26401997642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039410462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26402510394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005127513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26419790966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000172805728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26419981013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001900471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26419865231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001157829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26420024836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001596050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26420033339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26420033646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26420033692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26420033700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2437.26420033702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-2437.26420034</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.428828158417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.115185696431e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.589351858968e+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">IVT=      278410 IEndB=      278410 NGot=   402653184 MDV=   402476971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402476971 LenY=   402391266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652468 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 3.19D+02 3.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.30D+02 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 4.49D-01 5.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 3.67D-04 1.15D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 5.81D-08 1.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 5.69D-12 1.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 2.01D-15 3.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 607 with 129 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 225.38 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">263.989 26.363 218.725 -8.309 7.977 193.437</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">412.140 58.280 362.608 -33.796 15.114 448.881</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">PT7672S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-13T04:54:19.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="100">-88.08717 -88.08414 -88.08068 -88.07733 -18.80951 -18.80160 -18.76735 -18.75628 -10.03940 -10.02623 -9.98237 -9.97756 -9.95573 -9.94215 -9.93986 -9.93814 -9.93723 -9.93408 -9.93121 -9.91993 -9.90303 -9.89360 -7.68811 -7.68488 -7.68159 -7.67764 -5.71138 -5.70834 -5.70715 -5.70527 -5.70374 -5.70134 -5.70070 -5.69691 -5.69659 -5.69367 -5.68991 -5.68619 -1.01706 -1.00389 -0.93742 -0.92575 -0.80681 -0.77815 -0.74893 -0.72414 -0.69948 -0.69563 -0.66866 -0.66674 -0.64260 -0.61246 -0.60267 -0.57417 -0.55778 -0.54072 -0.53916 -0.52298 -0.49262 -0.47583 -0.45082 -0.44463 -0.43917 -0.43222 -0.43141 -0.41808 -0.41336 -0.41001 -0.40825 -0.39939 -0.39295 -0.38698 -0.38343 -0.37343 -0.36113 -0.35914 -0.35477 -0.35300 -0.34945 -0.33927 -0.33693 -0.32691 -0.32424 -0.31801 -0.31378 -0.30724 -0.30198 -0.29834 -0.29057 -0.28140 -0.27302 -0.26795 -0.26034 -0.25292 -0.23058 -0.22487 -0.20329 -0.19830 -0.19411 -0.18883</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.05518 -0.04747 -0.03381 -0.03254 -0.00776 0.00785 0.01049 0.01594 0.02706 0.03311 0.04497 0.05426 0.08233 0.09350 0.09841 0.10114 0.10762 0.11435 0.11916 0.12641 0.12982 0.13430 0.13851 0.14480 0.14956 0.15151 0.15466 0.15586 0.16296 0.16583 0.17334 0.17590 0.18016 0.18502 0.18775 0.19364 0.19606 0.19701 0.20113 0.20782 0.21910 0.22320 0.23466 0.24572 0.25804 0.26078 0.26430 0.26737 0.27054 0.27873 0.28134 0.28519 0.28978 0.29213 0.29634 0.29868 0.30292 0.31242 0.31739 0.33376 0.33993 0.34516 0.35184 0.36581 0.37426 0.39061 0.39423 0.40469 0.41068 0.41613 0.42413 0.43202 0.44033 0.45164 0.45432 0.46399 0.47780 0.47935 0.48557 0.49196 0.49710 0.50216 0.51371 0.52120 0.53835 0.54663 0.54882 0.56865 0.57708 0.59356 0.60837 0.62278 0.63124 0.64364 0.66286 0.67796 0.69228 0.70248 0.70927 0.72361 0.73300 0.74775 0.76319 0.77626 0.78547 0.79062 0.81748 0.83693 0.85420 0.85955 0.86479 0.86966 0.87513 0.88546 0.89415 0.91611 0.92609 0.93849 0.94562 0.95185 0.96588 0.97142 0.99575 1.02786 1.03334 1.03526 1.04503 1.06444 1.07925 1.08678 1.09120 1.10131 1.10573 1.11140 1.12866 1.13380 1.15538 1.16085 1.18511 1.18669 1.19724 1.21252 1.22121 1.24057 1.27594 1.29406 1.34372 1.38571 1.45078 1.52106 1.63455 1.70205 1.74566 1.78677 5.14219 5.14599 5.16984 5.18089 5.19174 5.19273 5.20092 5.24099 5.25393 5.28313 5.29561 5.32732 7.43041 7.45980 7.48549 7.49766 22.39084 22.43736 22.48506 22.49407 22.50374 22.54400 22.58414 22.60550 22.60932 22.62039 22.64702 22.67796 22.69234 22.70687 41.46891 41.52418 41.55810 41.57252 191.66781 191.70274 191.73468 191.74576</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S S S O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.249551 0.294770 0.308245 0.214029 -0.259849 -0.418101 -0.221606 -0.214263 -0.700322 -0.709607 -0.074425 -0.093239 -0.364230 -0.359848 0.224277 0.164712 -0.613197 -0.629155 -0.622345 -0.610970 -0.260641 -0.668193 0.285096 0.297410 0.305118 0.246233 0.284198 0.254496 0.274509 0.263647 0.287811 0.263944 0.261792 0.272817 0.266642 0.273041 0.379827 0.237150 0.214618 0.216853 0.227841 0.251364</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="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 S S O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.249551 0.294770 0.308245 0.214029 -0.259849 -0.038274 -0.221606 -0.214263 -0.700322 -0.709607 0.210670 0.204172 0.187121 0.178846 0.224277 0.164712 -0.075041 -0.077400 -0.087735 -0.071287 0.191127 0.027865</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.52406232e-01 7.94011228e-02 9.38411136e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.63988966e+02 2.63630939e+01 2.18725358e+02 -8.30919414e+00 7.97686235e+00 1.93437019e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.4491 -9.6755 -7.0517 -0.0010 0.0017 0.0020 20.4561 31.0010 47.1258</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        y3="-2.883862"
                        z3="0.197103"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.587521"
                        y3="-1.088436"
                        z3="-1.245922"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.933198"
                        y3="1.157099"
                        z3="-1.095237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.619215"
                        y3="-0.44745"
                        z3="1.533467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.622798"
                        y3="-2.013627"
                        z3="0.714903"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.808826"
                        y3="2.499118"
                        z3="-1.424163"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.88389"
                        y3="0.951581"
                        z3="-2.297762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.722497"
                        y3="4.000094"
                        z3="-0.556994"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.911911"
                        y3="3.616723"
                        z3="0.748235"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.707713"
                        y3="1.606635"
                        z3="-0.51974"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.664882"
                        y3="2.960127"
                        z3="-1.722448"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.562957"
                        y3="-3.208216"
                        z3="0.503051"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.971612"
                        y3="-1.990934"
                        z3="-0.769237"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.417752"
                        y3="-3.572763"
                        z3="-1.884337"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.302421"
                        y3="-3.547214"
                        z3="-0.466807"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.612087"
                        y3="3.694281"
                        z3="1.237548"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.241494"
                        y3="-1.07898"
                        z3="1.426388"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.052819"
                        y3="-0.816583"
                        z3="-0.173141"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.390323"
                        y3="-3.208409"
                        z3="0.604424"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.372584"
                        y3="-3.169071"
                        z3="-0.868279"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.619478"
                        y3="-3.417125"
                        z3="0.744081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">360.4073999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H20O4S4/c1-2-18-12(17)10-8-13(19-3-4-20-13)9(11(15)16)7-14(10)21-5-6-22-14/h9-10,15H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,19,20,17,18,14,13,12,11,16,15,10,9,6,8,7,5,3,4,1,2/E:(3,4)(5,6)(19,20)(21,22)/CRV:11.3,12.3,16.1,17.1/rA:42SSSSOOO1O1CCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s2;s3s4;s9;s10;s10s11;s9s12;s5s7s11;s6s8s12;s1;s2s17;s3;s4s19;s5;s21;s11;s12;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s6;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
