<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255127</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-Feb-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="0.8996"
                        y3="-1.82748"
                        z3="0.01106"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.8373"
                        y3="1.6964"
                        z3="-0.00535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.85515"
                        y3="-0.4717"
                        z3="0.00293"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.19898"
                        y3="0.26944"
                        z3="-0.00053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68599"
                        y3="0.48935"
                        z3="-0.00057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65243"
                        y3="-0.11127"
                        z3="0.00201"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.86417"
                        y3="0.54512"
                        z3="-0.0019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.37845"
                        y3="-0.69692"
                        z3="0.00332"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.99322"
                        y3="-0.36726"
                        z3="0.00251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.0273"
                        y3="2.01362"
                        z3="-0.00968"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.63007"
                        y3="-1.67813"
                        z3="0.00958"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.79613"
                        y3="-1.13598"
                        z3="0.89024"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.79544"
                        y3="-1.14311"
                        z3="-0.87896"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.25077"
                        y3="0.9382"
                        z3="-0.88414"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.25116"
                        y3="0.94567"
                        z3="0.87736"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.37291"
                        y3="-1.34982"
                        z3="-0.87678"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.33064"
                        y3="-0.15292"
                        z3="-0.00082"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.37502"
                        y3="-1.34013"
                        z3="0.89054"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.01271"
                        y3="-0.00514"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.07145"
                        y3="2.34341"
                        z3="-0.01174"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.52044"
                        y3="2.46283"
                        z3="-0.8841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.52097"
                        y3="2.47192"
                        z3="0.86035"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.26658"
                        y3="-2.54812"
                        z3="0.0140"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C9H12OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.16069999999996</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/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/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-31044.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=000255127.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000255127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 3 4 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 11 5 4 5 12 13 8 14 15 6 7 9 10 16 17 18 11 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7339 1.7369 1.2165 1.5347 1.5135 1.11 1.11 1.5248 1.1094 1.1094 1.467 1.3781 1.4516 1.4776 1.0958 1.0966 1.0959 1.3603 1.0819 1.095 1.106 1.1061 1.078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 4 4 4 5 5 12 3 3 3 8 8 14 2 2 3 1 1 5 6 6 9 4 4 4 16 16 17 7 7 11 7 7 7 20 20 21 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">11 5 12 13 12 13 13 8 14 15 14 15 15 3 6 6 5 7 7 9 10 10 16 17 18 17 18 18 11 19 19 20 21 22 21 22 22 9 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">93.2629 111.7023 109.7173 109.7202 109.9252 109.9201 105.6792 111.7939 109.4998 109.4984 110.3618 110.3609 105.109 122.275 121.3136 116.4114 122.364 110.2487 127.3873 112.6139 124.7828 122.6033 111.8179 110.9308 111.815 107.2718 107.4877 107.2737 113.4576 121.5027 125.0397 113.8676 110.9301 110.9244 108.2509 108.2522 104.1115 110.4169 121.2577 128.3253</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">11 11 6 6 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 2 2 3 3 1 1 5 5 6 6 10 10 6 6 6 9 9 9 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">6 6 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">5 7 9 23 8 14 15 8 14 15 8 14 15 2 6 2 6 2 6 16 17 18 16 17 18 16 17 18 1 7 1 7 9 10 9 10 11 19 11 19 20 21 22 20 21 22 1 23 1 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-179.9957 -0.0028 0.0024 179.9984 -179.9865 57.3896 -57.3646 -57.8272 179.5489 64.7947 57.8586 -64.7654 -179.5195 0.0092 -179.9865 -122.0307 57.9736 122.0493 -57.9465 -60.2054 -179.91 60.3851 61.9256 -57.779 -177.4839 177.6659 57.9614 -61.7436 179.9119 -0.0798 -0.0923 179.916 0.0024 -179.9955 179.9949 -0.003 -0.0007 179.9985 179.9973 -0.0035 179.9957 -57.6004 57.5945 -0.002 122.4019 -122.4033 -0.0014 -179.9971 179.9995 0.0038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4465 NPrTT= 22002 LenC2= 4183 LenP2D= 14080.</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= 142 RedAO= T EigKep= 1.12D-03 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 4 out of a maximum of 123</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="63">0.00307 0.00438 0.00588 0.00830 0.01063 0.01202 0.01459 0.01586 0.01790 0.01924 0.02097 0.02270 0.03553 0.03915 0.04839 0.05328 0.05521 0.05541 0.07347 0.07511 0.08285 0.09706 0.12166 0.12957 0.13845 0.16000 0.16000 0.16000 0.16000 0.16003 0.16038 0.16245 0.18633 0.21880 0.22022 0.22948 0.24964 0.25012 0.25058 0.27047 0.28067 0.29271 0.30119 0.31298 0.31554 0.32601 0.32621 0.32668 0.32686 0.33023 0.33089 0.34066 0.34145 0.34184 0.34265 0.35167 0.35772 0.36300 0.36534 0.38697 0.47342 0.52663 0.87008</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.83266291D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00097913 0.00000201 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000102 0.00000043 0.00000043</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">3.44598 3.37107 2.40648 2.91082 2.90037 2.09873 2.09873 2.91612 2.08953 2.08953 2.78664 2.66181 2.72423 2.85397 2.09192 2.08860 2.09192 2.62192 2.06608 2.08646 2.08597 2.08597 2.05776 1.57210 1.98077 1.92400 1.92398 1.89358 1.89355 1.84246 1.95659 1.90412 1.90413 1.92487 1.92492 1.84576 2.11848 2.09808 2.06663 2.11312 1.93904 2.23103 1.96041 2.18125 2.14153 1.94258 1.93853 1.94263 1.87971 1.87772 1.87972 1.99867 2.14060 2.14391 1.92972 1.93967 1.93966 1.90657 1.90655 1.83928 1.95456 2.08133 2.24729 -3.14157 -0.00003 0.00004 3.14158 3.14120 1.00394 -1.00466 -1.01395 3.13197 1.12338 1.01323 -1.12404 -3.13263 -0.00030 3.14148 -2.14518 0.99661 2.14452 -0.99688 -1.04708 -3.14138 1.04746 1.07836 -1.01595 -3.11029 3.11064 1.01633 -1.07802 3.14140 -0.00013 -0.00038 3.14127 0.00001 -3.14155 3.14155 -0.00001 0.00002 -3.14158 3.14158 -0.00003 -3.14144 -1.02105 1.02138 0.00020 2.12059 -2.12017 -0.00005 -3.14158 3.14156 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00043 -0.00054 -0.00029 -0.00001 -0.00016 -0.00001 -0.00001 -0.00008 0.00003 0.00003 -0.00032 -0.00070 0.00041 -0.00007 -0.00013 -0.00009 -0.00013 -0.00031 -0.00015 -0.00023 0.00010 0.00010 -0.00008 0.00025 -0.00001 -0.00012 -0.00012 0.00014 0.00014 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00031 -0.00010 0.00041 -0.00022 -0.00038 0.00060 0.00026 -0.00036 0.00010 0.00002 0.00003 0.00002 -0.00004 -0.00001 -0.00004 -0.00005 -0.00008 0.00013 0.00027 -0.00001 -0.00001 -0.00009 -0.00009 -0.00009 -0.00008 -0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00009 0.00007 0.00010 -0.00009 -0.00010 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00127 0.00043 0.00060 -0.00014 -0.00041 0.00000 0.00000 0.00010 -0.00005 -0.00005 -0.00100 -0.00023 -0.00049 0.00027 -0.00010 -0.00009 -0.00010 -0.00029 -0.00002 -0.00002 -0.00013 -0.00013 -0.00010 -0.00038 0.00002 0.00016 0.00016 -0.00015 -0.00015 -0.00005 -0.00010 0.00002 0.00002 -0.00003 -0.00003 0.00013 -0.00012 -0.00028 0.00040 -0.00058 -0.00019 0.00076 0.00027 -0.00023 -0.00004 -0.00007 0.00000 -0.00006 0.00006 0.00001 0.00006 0.00014 0.00035 -0.00048 -0.00002 -0.00032 -0.00032 0.00019 0.00019 0.00030 0.00017 -0.00041 0.00025 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00012 -0.00010 0.00000 -0.00019 0.00003 0.00013 -0.00006 -0.00002 -0.00001 -0.00013 -0.00012 0.00008 0.00010 -0.00002 -0.00005 -0.00009 -0.00008 -0.00012 -0.00015 0.00004 0.00001 -0.00003 0.00004 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00142 -0.00171 -0.00029 0.00003 -0.00032 -0.00002 -0.00001 -0.00024 0.00009 0.00009 -0.00055 -0.00132 0.00129 -0.00017 -0.00031 -0.00019 -0.00030 -0.00040 -0.00038 -0.00065 0.00035 0.00036 -0.00013 0.00113 0.00031 -0.00140 -0.00141 0.00172 0.00168 -0.00089 0.00044 0.00019 0.00021 -0.00003 -0.00004 -0.00084 -0.00132 -0.00037 0.00170 -0.00073 -0.00157 0.00230 0.00100 -0.00145 0.00045 0.00019 0.00008 0.00020 -0.00031 0.00013 -0.00032 -0.00022 -0.00065 0.00087 0.00184 -0.00009 -0.00009 -0.00032 -0.00034 -0.00116 -0.00034 -0.00011 0.00045 0.00008 0.00004 -0.00009 0.00000 -0.00009 -0.00048 0.00030 0.00132 0.00092 0.00171 -0.00144 -0.00183 -0.00105 0.00027 -0.00045 0.00061 -0.00012 -0.00010 -0.00082 -0.00025 -0.00004 0.00018 0.00028 0.00049 0.00071 -0.00079 -0.00057 -0.00035 -0.00042 -0.00038 0.00029 0.00034 0.00002 -0.00001 -0.00002 -0.00005 -0.00010 -0.00002 -0.00007 0.00000 0.00000 0.00078 -0.00077 -0.00003 0.00075 -0.00080 0.00013 0.00002 0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00270 -0.00128 0.00031 -0.00011 -0.00073 -0.00002 -0.00001 -0.00014 0.00004 0.00005 -0.00155 -0.00155 0.00080 0.00010 -0.00041 -0.00028 -0.00040 -0.00069 -0.00040 -0.00068 0.00022 0.00022 -0.00023 0.00074 0.00033 -0.00124 -0.00126 0.00157 0.00153 -0.00095 0.00033 0.00022 0.00023 -0.00006 -0.00007 -0.00071 -0.00144 -0.00066 0.00209 -0.00131 -0.00176 0.00306 0.00127 -0.00168 0.00041 0.00013 0.00008 0.00014 -0.00025 0.00015 -0.00026 -0.00009 -0.00030 0.00039 0.00182 -0.00042 -0.00041 -0.00013 -0.00015 -0.00085 -0.00017 -0.00052 0.00070 0.00008 0.00004 -0.00009 0.00000 -0.00012 -0.00042 0.00018 0.00122 0.00092 0.00152 -0.00140 -0.00170 -0.00111 0.00025 -0.00046 0.00048 -0.00023 -0.00002 -0.00073 -0.00027 -0.00009 0.00009 0.00020 0.00037 0.00056 -0.00074 -0.00056 -0.00038 -0.00038 -0.00034 0.00032 0.00036 0.00002 -0.00001 -0.00002 -0.00005 -0.00009 -0.00002 -0.00006 0.00000 0.00000 0.00080 -0.00078 -0.00003 0.00077 -0.00081 0.00012 0.00002 0.00005 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">3.44867 3.36979 2.40679 2.91070 2.89964 2.09872 2.09871 2.91598 2.08958 2.08958 2.78509 2.66027 2.72503 2.85407 2.09151 2.08832 2.09151 2.62122 2.06568 2.08578 2.08618 2.08619 2.05753 1.57284 1.98110 1.92275 1.92272 1.89514 1.89508 1.84151 1.95693 1.90434 1.90436 1.92481 1.92485 1.84505 2.11704 2.09742 2.06872 2.11182 1.93728 2.23409 1.96168 2.17956 2.14194 1.94270 1.93861 1.94276 1.87947 1.87786 1.87947 1.99858 2.14030 2.14430 1.93154 1.93926 1.93925 1.90645 1.90641 1.83843 1.95438 2.08081 2.24799 -3.14150 0.00001 -0.00004 3.14158 3.14108 1.00352 -1.00448 -1.01273 3.13289 1.12490 1.01182 -1.12574 -3.13374 -0.00005 3.14102 -2.14470 0.99637 2.14451 -0.99760 -1.04735 -3.14147 1.04755 1.07855 -1.01557 -3.10974 3.10989 1.01577 -1.07840 3.14102 -0.00047 -0.00006 -3.14155 0.00003 -3.14155 3.14152 -0.00005 -0.00006 3.14158 3.14152 -0.00002 -3.14144 -1.02025 1.02060 0.00017 2.12136 -2.12098 0.00007 -3.14156 -3.14157 -0.00002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000699 0.000163 0.003978 0.000979</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">-6.196074e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 3 3 3 3 4 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">6 11 5 4 5 12 13 8 14 15 6 7 9 10 16 17 18 11 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8235 1.7839 1.2735 1.5403 1.5348 1.1106 1.1106 1.5431 1.1057 1.1057 1.4746 1.4086 1.4416 1.5103 1.107 1.1052 1.107 1.3875 1.0933 1.1041 1.1038 1.1038 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0007|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 4 4 4 5 5 12 3 3 3 8 8 14 2 2 3 1 1 5 6 6 9 4 4 4 16 16 17 7 7 11 7 7 7 20 20 21 1 1 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">11 5 12 13 12 13 13 8 14 15 14 15 15 3 6 6 5 7 7 9 10 10 16 17 18 17 18 18 11 19 19 20 21 22 21 22 22 9 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">90.0747 113.4897 110.2369 110.2358 108.494 108.4923 105.565 112.1045 109.0982 109.0985 110.2871 110.2896 105.754 121.3798 120.211 118.4092 121.0729 111.0987 127.8283 112.3232 124.9764 122.7004 111.3015 111.0698 111.3045 107.6997 107.5852 107.7001 114.5154 122.6474 122.8372 110.565 111.1349 111.1346 109.2386 109.2375 105.383 111.988 119.2516 128.7604</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0002|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0006|-DE/DX =    0.0003|-DE/DX =   -0.0004|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 11 6 6 5 5 5 12 12 12 13 13 13 4 4 12 12 13 13 3 3 3 14 14 14 15 15 15 2 2 3 3 1 1 5 5 6 6 10 10 6 6 6 9 9 9 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">6 6 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">5 7 9 23 8 14 15 8 14 15 8 14 15 2 6 2 6 2 6 16 17 18 16 17 18 16 17 18 1 7 1 7 9 10 9 10 11 19 11 19 20 21 22 20 21 22 1 23 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-179.9988 -0.0016 0.0024 179.9992 179.9778 57.5215 -57.5625 -58.095 179.4487 64.3647 58.0536 -64.4027 -179.4867 -0.0174 179.9936 -122.9096 57.1014 122.8722 -57.1169 -59.9931 -179.9879 60.0148 61.7853 -58.2095 -178.2068 178.2263 58.2315 -61.7658 179.9892 -0.0075 -0.0216 -180.0184 0.0005 -179.9973 179.9974 -0.0003 0.0014 180.0005 179.9992 -0.0017 -179.9912 -58.5017 58.5209 0.0112 121.5008 -121.4766 -0.0026 -179.9991 -180.0018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.899604"
                                 y3="-1.827476"
                                 z3="0.011063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.837299"
                                 y3="1.696403"
                                 z3="-0.005348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.855147"
                                 y3="-0.471695"
                                 z3="0.002929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.198977"
                                 y3="0.269444"
                                 z3="-0.000532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.685985"
                                 y3="0.489348"
                                 z3="-0.000569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.652427"
                                 y3="-0.111267"
                                 z3="0.002012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.864169"
                                 y3="0.545119"
                                 z3="-0.001903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.37845"
                                 y3="-0.696918"
                                 z3="0.003318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.99322"
                                 y3="-0.367261"
                                 z3="0.002506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.027295"
                                 y3="2.013617"
                                 z3="-0.009683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.630066"
                                 y3="-1.678134"
                                 z3="0.009584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.796127"
                                 y3="-1.135976"
                                 z3="0.890235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.795441"
                                 y3="-1.143112"
                                 z3="-0.878958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.250769"
                                 y3="0.938195"
                                 z3="-0.884142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.251158"
                                 y3="0.945667"
                                 z3="0.877357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.372915"
                                 y3="-1.349822"
                                 z3="-0.876779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.33064"
                                 y3="-0.152915"
                                 z3="-0.000824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.375024"
                                 y3="-1.340126"
                                 z3="0.890538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.012712"
                                 y3="-0.005135"
                                 z3="0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.071451"
                                 y3="2.343414"
                                 z3="-0.011743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.520435"
                                 y3="2.462828"
                                 z3="-0.884097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.520971"
                                 y3="2.471918"
                                 z3="0.860349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.266581"
                                 y3="-2.548115"
                                 z3="0.013996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.16069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7757375 0.5826527 0.4435167</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.92675 -9.91406 -9.89851 -9.88748 -9.88731 -9.87635 -7.72762 -5.74933 -5.74369 -5.73931 -0.97627 -0.83747 -0.72445 -0.71222 -0.69248 -0.64032 -0.61719 -0.56486 -0.52985 -0.50486 -0.45918 -0.44854 -0.42574 -0.41328 -0.38654 -0.38398 -0.37942 -0.36018 -0.35567 -0.35176 -0.33299 -0.32670 -0.31959 -0.31268 -0.30362 -0.29133 -0.28181 -0.23264 -0.21986 -0.20185</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08736 -0.01232 0.01368 0.04158 0.06283 0.08631 0.10678 0.11199 0.12188 0.13660 0.13964 0.15240 0.15994 0.16235 0.17763 0.17900 0.18302 0.18588 0.21186 0.22846 0.23207 0.23288 0.24550 0.24801 0.26651 0.27933 0.28079 0.29329 0.29412 0.29697 0.30245 0.32350 0.33291 0.33750 0.33871 0.35234 0.37770 0.37998 0.39328 0.39547 0.42056 0.44877 0.46254 0.47981 0.48384 0.50130 0.51294 0.52929 0.54033 0.55541 0.57732 0.58293 0.62327 0.64887 0.71109 0.75609 0.76084 0.79543 0.80405 0.86229 0.87967 0.91267 0.92663 0.94281 0.95250 0.96657 0.98964 1.04770 1.07479 1.07584 1.09484 1.10636 1.12420 1.13235 1.14633 1.15838 1.19785 1.27231 1.33733 1.35072 1.44484 1.68625 5.08825 5.14498 5.28614 7.48980 22.33750 22.47558 22.54761 22.58219 22.64818 22.65202 22.67774 22.68823 22.76982 41.55700 191.76641</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                     <matrix cols="142"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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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">3   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">10  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">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  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="142">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">0.74102 1.22738 0.97742 1.00698 1.08871 0.83994 1.79463 1.79730 1.80599 0.21032 0.21017 0.20944 0.66556 0.69667 0.80003 0.37512 0.43058 0.82641 1.13244 0.85922 0.97253 0.84809 1.34740 1.09167 0.96834 0.42457 0.19029 0.34818 1.17423 0.81413 0.72456 0.64704 0.87935 0.89886 0.91720 0.07094 0.15563 0.23075 1.17426 0.81428 0.72311 0.60707 0.84491 0.89024 0.93036 0.04523 0.10720 0.22019 1.17452 0.81372 0.79110 0.26901 0.93978 0.88116 0.68933 0.05845 0.01599 0.14031 1.17426 0.81372 0.73576 0.73890 0.95256 0.83295 0.87260 0.07521 -0.05483 0.33294 1.17440 0.81392 0.76291 0.32777 0.90293 0.92842 0.75470 -0.15104 -0.16932 0.17725 1.17422 0.81434 0.72540 0.67685 0.89763 0.90238 0.92142 0.17816 0.19044 0.22025 1.17437 0.81409 0.75560 0.46797 0.93975 0.90000 0.79447 0.18462 0.01319 0.23868 1.17414 0.81431 0.72460 0.71291 0.94281 0.87638 0.93572 0.22387 0.14584 0.23971 1.17435 0.81412 0.76100 0.61867 0.85167 0.97359 0.81515 0.07148 0.14529 0.29739 0.50695 0.25154 0.50695 0.25150 0.51140 0.27080 0.51139 0.27078 0.51511 0.27534 0.51483 0.26003 0.51511 0.27531 0.51656 0.22273 0.51485 0.26612 0.50363 0.24548 0.50361 0.24539 0.51061 0.21191</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5070 -1.7852 0.0055</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3363</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.2683 -75.0587 -74.6605</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5630 -0.0058 -0.0087</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.0609 -3.7295 -3.3313 1.5630 -0.0058 -0.0087</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.6358 28.0107 -0.5016 19.3570 7.8359 -0.1211 -8.5590 16.5549 -0.0740 -0.1304</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2366.7290 -815.1806 -106.9316 -24.5131 0.0110 -3.0211 1.7777 -0.3245 1.8370 -516.3290 -452.2428 -153.4955 0.2913 0.1485 12.8444</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="0.903847"
                                 y3="-1.920755"
                                 z3="0.010863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.832642"
                                 y3="1.741917"
                                 z3="-0.007735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.894772"
                                 y3="-0.468182"
                                 z3="0.003021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.248483"
                                 y3="0.266731"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.685541"
                                 y3="0.477004"
                                 z3="-0.001421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.66598"
                                 y3="-0.112828"
                                 z3="0.001544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.902753"
                                 y3="0.561304"
                                 z3="-0.001947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.440954"
                                 y3="-0.712706"
                                 z3="0.003566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.021773"
                                 y3="-0.347532"
                                 z3="0.002716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.07064"
                                 y3="2.062179"
                                 z3="-0.00963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6728"
                                 y3="-1.690369"
                                 z3="0.009605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.820104"
                                 y3="-1.131591"
                                 z3="0.890575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.820062"
                                 y3="-1.139904"
                                 z3="-0.878248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.298713"
                                 y3="0.928268"
                                 z3="-0.88507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.299059"
                                 y3="0.936051"
                                 z3="0.878206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.424151"
                                 y3="-1.37044"
                                 z3="-0.886681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.402604"
                                 y3="-0.16793"
                                 z3="0.000758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.424784"
                                 y3="-1.362367"
                                 z3="0.899733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.059985"
                                 y3="-0.00479"
                                 z3="0.000943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.141092"
                                 y3="2.332694"
                                 z3="-0.011209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.580252"
                                 y3="2.513025"
                                 z3="-0.889822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.580603"
                                 y3="2.521967"
                                 z3="0.866119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.32314"
                                 y3="-2.563744"
                                 z3="0.014099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.16069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.053506 0.000000 3.153140 2.452095 0.000000 4.693300 2.830638 1.540339 0.000000 2.876727 1.273453 1.534808 2.571553 0.000000 1.823532 2.384540 2.585290 3.932822 1.474625 0.000000 2.675555 2.979306 3.934597 5.159652 2.589666 1.408572 0.000000 5.479628 4.364082 2.557897 1.543146 3.939360 5.142045 6.470374 0.000000 2.638316 4.384339 4.918025 6.300273 3.797902 2.367457 1.441600 7.471656 0.000000 4.150373 2.920893 4.703974 5.613981 3.179525 2.589180 1.510256 7.078207 2.590659 0.000000 1.783893 4.906018 4.728265 6.236339 3.997009 2.552651 2.379734 7.180623 1.387458 3.800603 0.000000 2.969273 3.168452 1.110602 2.188505 2.161126 2.829994 4.185947 2.798411 4.984658 5.113553 4.612431 0.000000 2.969836 3.168230 1.110598 2.188488 2.161100 2.830074 4.185852 2.798065 4.984708 5.113256 4.612710 1.768842 0.000000 5.155690 2.741030 2.170215 1.105734 2.795200 4.193894 5.288650 2.187964 6.508792 5.557166 6.581540 3.095516 2.542399 0.000000 5.155389 2.741810 2.170217 1.105732 2.795522 4.194069 5.289041 2.187994 6.508993 5.557885 6.581462 2.542165 3.095505 1.763294 0.000000 5.431021 4.833037 2.829028 2.201788 4.263090 5.317890 6.674136 1.106994 7.568299 7.398270 7.160474 3.161763 2.614287 2.559428 3.114572 0.000000 6.545518 4.952993 3.520659 2.197537 4.760948 6.068833 7.341663 1.105242 8.426291 7.798901 8.217666 3.815065 3.814707 2.532331 2.532506 1.786323 0.000000 5.431039 4.833586 2.829244 2.201825 4.263484 5.318267 6.674673 1.106994 7.568734 7.398986 7.160699 2.614899 3.161531 3.114573 2.559383 1.786432 1.786327 0.000000 3.692185 5.195081 5.972760 7.313510 4.769922 3.395725 2.230274 8.530364 1.093325 2.868792 2.183011 6.052815 6.052802 7.470345 7.470630 8.639065 9.463995 8.639569 0.000000 4.805995 4.017412 5.762381 6.715280 4.252858 3.479501 2.161341 8.170808 2.682917 1.104106 4.050280 6.117839 6.117495 6.648845 6.649603 8.468327 8.902135 8.469107 2.511642 0.000000 4.574622 2.682302 4.664821 5.399393 3.173083 2.919851 2.168304 6.889006 3.325266 1.103847 4.435217 5.292963 4.990607 5.129891 5.424062 7.150816 7.532658 7.367607 3.644438 1.800195 0.000000 4.574630 2.682509 4.665207 5.399737 3.173312 2.919961 2.168299 6.889576 3.325126 1.103846 4.435119 4.991382 5.293074 5.423492 5.130924 7.367511 7.533231 7.152192 3.644223 1.800182 1.755963 0.000000 2.503283 5.984122 5.622998 7.155280 5.031492 3.614920 3.432736 7.981705 2.236637 4.792544 1.088920 5.410382 5.410742 7.539999 7.539812 7.890241 9.048685 7.890373 2.662960 4.899886 5.443189 5.443053 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6765104 0.5662360 0.4277943</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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4465 NPrTT= 22002 LenC2= 4163 LenP2D= 13956.</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= 142 RedAO= T EigKep= 1.27D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23.</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">-822.406117077396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.335721725961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070395351435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.648173925571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312452199610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.659063432018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010889506447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.760360224675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101296792657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.770487862304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010127637629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771616890558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001129028254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771750509866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133619308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771765441398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014931533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853599552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088158154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853730423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853751136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853797161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853804089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853804689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853804700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.771853804723</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">-822.771853805</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.202974903720e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.298694210581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.735729558404e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80792 IEndB=       80792 NGot=   939524096 MDV=   887896524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896524 LenY=   887875919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.92911679e-01 -7.02346667e-01 2.14738111e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023567317 -0.051200579 0.000275148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009859580 0.076710990 -0.000315627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012219097 -0.003083434 0.000005246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691232 0.005954848 -0.000020810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011887797 -0.068801476 0.000281740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006632416 0.015025458 -0.000077098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028987646 0.001129587 -0.000010451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005289619 0.000896138 -0.000006500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001565692 0.029792833 -0.000164210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006647930 0.021329825 -0.000086442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007907672 -0.012388427 0.000065560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195604 0.000025191 -0.000163040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001189422 0.000034625 0.000174989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000623085 -0.001517585 0.001264120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617198 -0.001526664 -0.001260060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692326 -0.004152323 -0.005748934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005365463 0.002572381 -0.000014523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000677586 -0.004097907 0.005787925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007256237 0.001001122 -0.000007328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006089902 -0.001970780 0.000007485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000555403 0.000545296 0.000241514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000569874 0.000537547 -0.000265341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002206129 -0.006816666 0.000036635</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076710990</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015820447</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784421969091</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784454179859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032210767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784434952683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019227175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784495163841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060211158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497483958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002320117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497591407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497643791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497645823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497646064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497646159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784497646151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-822.784497646</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.195387468703e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.271913742672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.606773650755e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089605.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80792 IEndB=       80792 NGot=   939524096 MDV=   887896524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896524 LenY=   887875919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="142">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-88.128506 -18.748129 -9.989592 -9.946341 -9.940121 -9.937035 -9.922058 -9.903285 -9.893673 -9.889202 -9.881064 -7.730078 -5.751871 -5.747094 -5.741885 -0.941554 -0.817604 -0.719437 -0.707727 -0.684640 -0.637394 -0.617540 -0.563203 -0.529699 -0.503302 -0.457122 -0.443394 -0.420348 -0.401761 -0.384446 -0.381398 -0.375452 -0.357057 -0.351840 -0.346004 -0.332408 -0.329143 -0.314763 -0.309295 -0.303841 -0.292249 -0.282768 -0.233938 -0.219322 -0.199294 -0.097911 -0.021726 -0.010943 0.034189 0.040370 0.085386 0.102398 0.109153 0.114812 0.133634 0.134715 0.148952 0.155692 0.163299 0.170948 0.177740 0.178199 0.181115 0.204530 0.221678 0.229085 0.229947 0.238178 0.245624 0.263120 0.273763 0.279766 0.287571 0.294067 0.296495 0.298311 0.318726 0.321481 0.329540 0.331788 0.347502 0.370928 0.377033 0.378052 0.390892 0.413930 0.451737 0.452590 0.467452 0.470181 0.494231 0.503669 0.517212 0.525026 0.535201 0.554517 0.577690 0.608345 0.633494 0.703500 0.743060 0.759332 0.785488 0.797009 0.859756 0.874474 0.908201 0.914476 0.937380 0.950524 0.962624 0.987870 1.044416 1.069310 1.078260 1.086988 1.102602 1.122979 1.128677 1.130833 1.149998 1.189186 1.258963 1.323395 1.331620 1.434890 1.678694 5.083636 5.129271 5.257607 7.457980 22.325555 22.472812 22.545182 22.570824 22.631100 22.640052 22.667360 22.677274 22.744384 41.552072 191.723194</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">121.095865 29.117077 15.956221 15.955292 15.952758 15.955939 15.955046 15.955814 15.955892 15.958560 15.957687 18.392062 17.453992 17.460216 17.469932 2.602830 1.705978 1.455162 1.788062 1.633925 1.642059 1.563419 1.553093 1.457261 1.441889 1.490073 1.381925 0.897545 1.503977 1.445223 0.969819 1.312892 1.054003 1.388215 1.799866 1.362111 1.169122 1.677012 1.568710 1.561078 1.294108 1.077984 1.590670 1.428503 2.360507 1.824333 1.705560 1.993356 1.675808 2.342536 1.038799 1.146263 1.067093 1.209214 1.239903 1.160647 1.023295 1.062051 1.274381 1.292437 0.892372 1.365577 0.893170 1.454842 1.502628 1.002623 1.515408 1.493271 1.388708 1.316442 1.548192 1.291173 1.455687 1.275143 1.301410 1.738782 1.589188 1.966951 1.572909 1.303302 1.496055 1.786884 2.362869 1.291499 1.440484 2.477066 1.514458 2.579975 2.777280 2.641053 1.487867 2.394824 2.541135 2.525279 2.152086 2.316594 2.604614 2.576637 2.599925 2.257329 2.544402 2.265634 2.630416 2.393983 3.028253 2.913575 2.870218 2.905287 3.041659 2.887253 3.121006 3.069401 2.492368 2.876656 2.535273 2.621617 2.575343 2.761223 2.630648 2.734443 2.653217 3.078315 2.679959 2.766373 2.802626 2.779449 5.191683 13.838740 13.883800 13.875583 29.808438 57.411633 57.405535 57.416978 57.408652 57.392905 57.393617 57.388273 57.376459 57.389413 105.844558 495.319817</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.195387468703D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT438.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T16:10:29.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.296331 -0.182724 -0.512688 -0.356851 0.226627 -0.474049 0.478063 -0.701068 -0.282720 -0.790286 -0.522712 0.241510 0.241553 0.217802 0.217829 0.209553 0.225139 0.209588 0.260714 0.219024 0.250891 0.250997 0.277475</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-9.93703 -9.92206 -9.90329 -9.89367 -9.88920 -9.88106 -7.73008 -5.75187 -5.74709 -5.74188 -0.94155 -0.81760 -0.71944 -0.70773 -0.68464 -0.63739 -0.61754 -0.56320 -0.52970 -0.50330 -0.45712 -0.44339 -0.42035 -0.40176 -0.38445 -0.38140 -0.37545 -0.35706 -0.35184 -0.34600 -0.33241 -0.32914 -0.31476 -0.30930 -0.30384 -0.29225 -0.28277 -0.23394 -0.21932 -0.19929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.09791 -0.02173 -0.01094 0.03419 0.04037 0.08539 0.10240 0.10915 0.11481 0.13363 0.13472 0.14895 0.15569 0.16330 0.17095 0.17774 0.17820 0.18112 0.20453 0.22168 0.22908 0.22995 0.23818 0.24562 0.26312 0.27376 0.27977 0.28757 0.29407 0.29649 0.29831 0.31873 0.32148 0.32954 0.33179 0.34750 0.37093 0.37703 0.37805 0.39089 0.41393 0.45174 0.45259 0.46745 0.47018 0.49423 0.50367 0.51721 0.52503 0.53520 0.55452 0.57769 0.60835 0.63349 0.70350 0.74306 0.75933 0.78549 0.79701 0.85976 0.87447 0.90820 0.91448 0.93738 0.95052 0.96262 0.98787 1.04442 1.06931 1.07826 1.08699 1.10260 1.12298 1.12868 1.13083 1.15000 1.18919 1.25896 1.32340 1.33162 1.43489 1.67869 5.08364 5.12927 5.25761 7.45798 22.32556 22.47281 22.54518 22.57082 22.63110 22.64005 22.66736 22.67727 22.74438 41.55207 191.72319</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-88.12851 -18.74813 -9.98959 -9.94634 -9.94012 -9.93703 -9.92206 -9.90329 -9.89367 -9.88920 -9.88106 -7.73008 -5.75187 -5.74709 -5.74188 -0.94155 -0.81760 -0.71944 -0.70773 -0.68464 -0.63739 -0.61754 -0.56320 -0.52970 -0.50330 -0.45712 -0.44339 -0.42035 -0.40176 -0.38445 -0.38140 -0.37545 -0.35706 -0.35184 -0.34600 -0.33241 -0.32914 -0.31476 -0.30930 -0.30384 -0.29225 -0.28277 -0.23394 -0.21932 -0.19929 -0.09791 -0.02173 -0.01094 0.03419 0.04037 0.08539 0.10240 0.10915 0.11481 0.13363 0.13472 0.14895 0.15569 0.16330 0.17095 0.17774 0.17820 0.18112 0.20453 0.22168 0.22908 0.22995 0.23818 0.24562 0.26312 0.27376 0.27977 0.28757 0.29407 0.29649 0.29831 0.31873 0.32148 0.32954 0.33179 0.34750 0.37093 0.37703 0.37805 0.39089 0.41393 0.45174 0.45259 0.46745 0.47018 0.49423 0.50367 0.51721 0.52503 0.53520 0.55452 0.57769 0.60835 0.63349 0.70350 0.74306 0.75933 0.78549 0.79701 0.85976 0.87447 0.90820 0.91448 0.93738 0.95052 0.96262 0.98787 1.04442 1.06931 1.07826 1.08699 1.10260 1.12298 1.12868 1.13083 1.15000 1.18919 1.25896 1.32340 1.33162 1.43489 1.67869 5.08364 5.12927 5.25761 7.45798 22.32556 22.47281 22.54518 22.57082 22.63110 22.64005 22.66736 22.67727 22.74438 41.55207 191.72319</array>
                        <matrix cols="142"
                                dataType="xsd:double"
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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">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">4   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">0.74106 1.22731 0.97832 1.00668 1.09235 0.86361 1.79354 1.79564 1.80611 0.21074 0.21071 0.20972 0.64695 0.67117 0.79647 0.39258 0.46804 0.84671 1.13254 0.85915 0.97559 0.87464 1.34166 1.05325 0.96806 0.44170 0.21419 0.36495 1.17426 0.81415 0.72462 0.65111 0.87004 0.89307 0.91739 0.07088 0.15842 0.21894 1.17428 0.81429 0.72392 0.61019 0.83689 0.88843 0.93406 0.04586 0.10922 0.21903 1.17463 0.81375 0.78886 0.33712 0.92673 0.85979 0.67449 0.05919 0.00095 0.16134 1.17441 0.81375 0.73422 0.76104 0.93407 0.78922 0.85932 0.05658 -0.03142 0.33100 1.17446 0.81395 0.76362 0.35666 0.89625 0.91888 0.74312 -0.14394 -0.18736 0.17719 1.17426 0.81436 0.72393 0.68814 0.89030 0.89522 0.91502 0.17845 0.19051 0.22002 1.17440 0.81412 0.75620 0.48223 0.93641 0.89120 0.78994 0.17075 0.00927 0.24353 1.17418 0.81432 0.72561 0.71724 0.93816 0.85842 0.93923 0.21223 0.14442 0.24255 1.17445 0.81413 0.75990 0.63978 0.83090 0.95857 0.79848 0.08173 0.14253 0.30032 0.50689 0.25577 0.50689 0.25576 0.51238 0.26856 0.51239 0.26858 0.51079 0.28281 0.51118 0.26642 0.51079 0.28281 0.51137 0.23404 0.51163 0.27818 0.50395 0.24186 0.50395 0.24185 0.50683 0.22458</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.242278 -0.225732 -0.492889 -0.356157 0.203156 -0.422197 0.487171 -0.690203 -0.268048 -0.766342 -0.500808 0.237338 0.237352 0.219065 0.219035 0.206400 0.222396 0.206405 0.254595 0.210195 0.254196 0.254202 0.268592</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.80535084e-01 -7.64670187e-01 3.69846025e-03</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">1.7297 -1.9436 0.0094</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6019</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.2714 -75.1455 -75.2026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8440 -0.0071 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9351 -3.9390 -3.9961 1.8440 -0.0071 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">29.2464 29.2719 -0.4623 20.3720 8.4612 -0.0948 -9.0449 17.6762 -0.0328 -0.1465</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2420.9460 -856.0992 -108.2081 -30.4694 0.0555 -5.4943 1.9039 -0.3420 1.9564 -535.0886 -466.1234 -161.0915 0.3428 0.1424 13.1308</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">-822.7844976</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.788E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.156E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.8995575,-2.9285445,-2.971013,1.370969,-0.0052666,-0.0025443</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6805351 -0.7646702 0.0036985</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.90384658"
                        y3="-1.92075541"
                        z3="0.01086332">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000701083 -0.000253322 -0.000000290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053217 -0.000299710 0.000007957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000463684 0.000494579 0.000007153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000043266 -0.000325245 -0.000000255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000130729 -0.000497231 -0.000016017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000048313 0.001840868 -0.000005753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000634476 -0.000579853 0.000006429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000058134 -0.000028155 -0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000457006 -0.000572013 -0.000001770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000393819 -0.000338838 -0.000001887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000372970 0.000103358 0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000196036 -0.000075860 -0.000050203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000195152 -0.000074519 0.000047943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022908 0.000072296 0.000021368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025118 0.000072741 -0.000020672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000036989 0.000088439 0.000094782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000059672 -0.000067758 0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000037668 0.000086315 -0.000095271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000175573 0.000050899 -0.000000307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000263988 0.000111402 0.000000940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000084149 0.000079132 -0.000032627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000084258 0.000081085 0.000034404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000086673 0.000031392 -0.000000806</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.83264207"
                        y3="1.74191687"
                        z3="-0.00773465"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.89477156"
                        y3="-0.46818191"
                        z3="0.00302146"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.24848285"
                        y3="0.26673108"
                        z3="-0.00048398"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68554117"
                        y3="0.4770043"
                        z3="-0.0014208"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66597952"
                        y3="-0.11282814"
                        z3="0.00154355"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90275283"
                        y3="0.5613035"
                        z3="-0.00194703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.44095381"
                        y3="-0.71270611"
                        z3="0.00356588"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.02177322"
                        y3="-0.34753232"
                        z3="0.00271564"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.07063994"
                        y3="2.06217915"
                        z3="-0.00962989"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67279961"
                        y3="-1.69036918"
                        z3="0.00960519"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.82010395"
                        y3="-1.13159057"
                        z3="0.89057501"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.82006161"
                        y3="-1.13990395"
                        z3="-0.87824753"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.29871278"
                        y3="0.92826814"
                        z3="-0.8850705"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.29905903"
                        y3="0.93605073"
                        z3="0.87820591"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.42415059"
                        y3="-1.37044016"
                        z3="-0.88668133"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.40260354"
                        y3="-0.16793015"
                        z3="0.00075833"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.42478386"
                        y3="-1.36236699"
                        z3="0.8997325"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.05998535"
                        y3="-0.00479015"
                        z3="0.00094306"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.14109238"
                        y3="2.33269423"
                        z3="-0.01120873"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.58025249"
                        y3="2.51302481"
                        z3="-0.88982163"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.58060345"
                        y3="2.5219668"
                        z3="0.86611892"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32314043"
                        y3="-2.56374357"
                        z3="0.01409929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.16069999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255127</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-Feb-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.90385"
                        y3="-1.92076"
                        z3="0.01086"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.83264"
                        y3="1.74192"
                        z3="-0.00774"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.89477"
                        y3="-0.46818"
                        z3="0.00302"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.24848"
                        y3="0.26673"
                        z3="-0.00048"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.68554"
                        y3="0.4770"
                        z3="-0.00142"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66598"
                        y3="-0.11283"
                        z3="0.00154"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.90275"
                        y3="0.5613"
                        z3="-0.00195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.44095"
                        y3="-0.71271"
                        z3="0.00357"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.02177"
                        y3="-0.34753"
                        z3="0.00272"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.07064"
                        y3="2.06218"
                        z3="-0.00963"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6728"
                        y3="-1.69037"
                        z3="0.00961"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.8201"
                        y3="-1.13159"
                        z3="0.89058"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.82006"
                        y3="-1.1399"
                        z3="-0.87825"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.29871"
                        y3="0.92827"
                        z3="-0.88507"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.29906"
                        y3="0.93605"
                        z3="0.87821"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.42415"
                        y3="-1.37044"
                        z3="-0.88668"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.4026"
                        y3="-0.16793"
                        z3="0.00076"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.42478"
                        y3="-1.36237"
                        z3="0.89973"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.05999"
                        y3="-0.00479"
                        z3="0.00094"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.14109"
                        y3="2.33269"
                        z3="-0.01121"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.58025"
                        y3="2.51303"
                        z3="-0.88982"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.5806"
                        y3="2.52197"
                        z3="0.86612"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.32314"
                        y3="-2.56374"
                        z3="0.0141"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C9H12OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.16069999999996</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/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/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-27265.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=000255127-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">000255127</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.001826 0.000315 0.005079 0.001585</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.317204e-06</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">668.9131342642</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.903847"
                                 y3="-1.920755"
                                 z3="0.010863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.832642"
                                 y3="1.741917"
                                 z3="-0.007735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.894772"
                                 y3="-0.468182"
                                 z3="0.003021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.248483"
                                 y3="0.266731"
                                 z3="-0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.685541"
                                 y3="0.477004"
                                 z3="-0.001421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.66598"
                                 y3="-0.112828"
                                 z3="0.001544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.902753"
                                 y3="0.561304"
                                 z3="-0.001947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.440954"
                                 y3="-0.712706"
                                 z3="0.003566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.021773"
                                 y3="-0.347532"
                                 z3="0.002716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.07064"
                                 y3="2.062179"
                                 z3="-0.00963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6728"
                                 y3="-1.690369"
                                 z3="0.009605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.820104"
                                 y3="-1.131591"
                                 z3="0.890575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.820062"
                                 y3="-1.139904"
                                 z3="-0.878248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.298713"
                                 y3="0.928268"
                                 z3="-0.88507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.299059"
                                 y3="0.936051"
                                 z3="0.878206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.424151"
                                 y3="-1.37044"
                                 z3="-0.886681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.402604"
                                 y3="-0.16793"
                                 z3="0.000758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.424784"
                                 y3="-1.362367"
                                 z3="0.899733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.059985"
                                 y3="-0.00479"
                                 z3="0.000943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.141092"
                                 y3="2.332694"
                                 z3="-0.011209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.580252"
                                 y3="2.513025"
                                 z3="-0.889822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.580603"
                                 y3="2.521967"
                                 z3="0.866119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.32314"
                                 y3="-2.563744"
                                 z3="0.014099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.16069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.053505 0.000000 3.153141 2.452096 0.000000 4.693300 2.830638 1.540339 0.000000 2.876726 1.273453 1.534808 2.571553 0.000000 1.823532 2.384540 2.585291 3.932822 1.474625 0.000000 2.675555 2.979306 3.934598 5.159652 2.589667 1.408571 0.000000 5.479629 4.364083 2.557897 1.543146 3.939361 5.142046 6.470375 0.000000 2.638315 4.384338 4.918025 6.300273 3.797901 2.367456 1.441600 7.471656 0.000000 4.150372 2.920893 4.703975 5.613981 3.179525 2.589179 1.510255 7.078207 2.590659 0.000000 1.783893 4.906018 4.728266 6.236340 3.997009 2.552651 2.379735 7.180624 1.387458 3.800603 0.000000 2.969273 3.168452 1.110603 2.188506 2.161127 2.829994 4.185947 2.798411 4.984658 5.113553 4.612432 0.000000 2.969836 3.168230 1.110598 2.188488 2.161100 2.830075 4.185853 2.798065 4.984708 5.113257 4.612711 1.768843 0.000000 5.155690 2.741030 2.170214 1.105734 2.795200 4.193895 5.288650 2.187963 6.508792 5.557167 6.581540 3.095516 2.542399 0.000000 5.155390 2.741810 2.170217 1.105732 2.795522 4.194069 5.289041 2.187994 6.508993 5.557885 6.581463 2.542165 3.095505 1.763293 0.000000 5.431021 4.833037 2.829028 2.201788 4.263090 5.317891 6.674137 1.106994 7.568299 7.398270 7.160475 3.161764 2.614287 2.559428 3.114572 0.000000 6.545519 4.952993 3.520659 2.197537 4.760948 6.068834 7.341664 1.105242 8.426292 7.798902 8.217667 3.815065 3.814707 2.532331 2.532507 1.786323 0.000000 5.431040 4.833587 2.829244 2.201825 4.263485 5.318268 6.674673 1.106994 7.568734 7.398986 7.160699 2.614899 3.161532 3.114573 2.559384 1.786432 1.786328 0.000000 3.692185 5.195080 5.972760 7.313510 4.769921 3.395724 2.230274 8.530364 1.093325 2.868792 2.183010 6.052815 6.052802 7.470345 7.470629 8.639065 9.463995 8.639568 0.000000 4.805994 4.017411 5.762381 6.715280 4.252858 3.479500 2.161340 8.170808 2.682917 1.104105 4.050280 6.117839 6.117495 6.648845 6.649603 8.468327 8.902135 8.469107 2.511642 0.000000 4.574622 2.682302 4.664821 5.399393 3.173083 2.919851 2.168304 6.889006 3.325266 1.103848 4.435217 5.292963 4.990607 5.129891 5.424062 7.150816 7.532658 7.367607 3.644438 1.800195 0.000000 4.574630 2.682508 4.665207 5.399737 3.173312 2.919961 2.168299 6.889576 3.325126 1.103847 4.435120 4.991382 5.293075 5.423492 5.130924 7.367510 7.533231 7.152192 3.644224 1.800182 1.755964 0.000000 2.503283 5.984122 5.622998 7.155280 5.031492 3.614920 3.432737 7.981705 2.236637 4.792545 1.088920 5.410382 5.410742 7.539999 7.539812 7.890241 9.048686 7.890373 2.662961 4.899886 5.443190 5.443053 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.967016"
                                 y3="-1.73453"
                                 z3="-0.000188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.840698"
                                 y3="1.893565"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.859447"
                                 y3="-0.336889"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.227258"
                                 y3="0.371445"
                                 z3="-0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.668913"
                                 y3="0.631752"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.693873"
                                 y3="0.068429"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.91724"
                                 y3="0.766604"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.400366"
                                 y3="-0.63111"
                                 z3="0.000478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.053802"
                                 y3="-0.120209"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.055772"
                                 y3="2.270492"
                                 z3="0.00023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.731131"
                                 y3="-1.469625"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.771661"
                                 y3="-1.003199"
                                 z3="-0.884147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.7718"
                                 y3="-1.002551"
                                 z3="0.884695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.290574"
                                 y3="1.036347"
                                 z3="0.880895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.290729"
                                 y3="1.03519"
                                 z3="-0.882398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.37089"
                                 y3="-1.283872"
                                 z3="0.894049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="5.372476"
                                 y3="-0.105218"
                                 z3="0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.371334"
                                 y3="-1.284862"
                                 z3="-0.892383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.08512"
                                 y3="0.242755"
                                 z3="0.000322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.120735"
                                 y3="2.561873"
                                 z3="0.00054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.5565"
                                 y3="2.716124"
                                 z3="0.878079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.557017"
                                 y3="2.716177"
                                 z3="-0.877884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.39841"
                                 y3="-2.330139"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.16069999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12OS/c1-3-4-8(10)9-7(2)5-6-11-9/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6765107 0.5662360 0.4277943</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= 4465 NPrTT= 22002 LenC2= 4163 LenP2D= 13956.</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= 142 RedAO= T EigKep= 1.27D-03 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23.</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">-822.419929159202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.972050826537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.447878332666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.408101579285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436050752748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.437027807212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028926227927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.759152416517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.322124609305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.775388887516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016236470999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.783839994861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008451107345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784261203913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000421209053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784345253511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084049598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784360344693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015091182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784360798259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000453566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784491885776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131087517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492023004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784491940019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492043704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492047428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492047966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492047999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492048002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.784492048004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-822.784492048</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.195387690926e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.271913797504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.606774020991e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81028 IEndB=       81028 NGot=   402653184 MDV=   351025376</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025376 LenY=   351004771</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652808 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=53015673.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 3.36D+02 1.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 1.45D+02 3.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 1.02D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 9.05D-04 3.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 6.86D-08 3.07D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 3.99D-12 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 6.86D-16 4.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 325 with 72 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 115.74 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">155.420 4.831 127.690 -0.005 0.001 64.110</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.484 27.647 284.793 -0.021 0.002 102.792</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">PT692.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T16:13:28.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-88.12851 -18.74813 -9.98959 -9.94634 -9.94012 -9.93704 -9.92206 -9.90328 -9.89367 -9.88920 -9.88106 -7.73008 -5.75187 -5.74709 -5.74188 -0.94155 -0.81761 -0.71944 -0.70773 -0.68464 -0.63739 -0.61754 -0.56320 -0.52970 -0.50330 -0.45712 -0.44339 -0.42035 -0.40176 -0.38445 -0.38140 -0.37545 -0.35706 -0.35184 -0.34600 -0.33241 -0.32914 -0.31476 -0.30929 -0.30384 -0.29225 -0.28277 -0.23394 -0.21932 -0.19929</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.09791 -0.02173 -0.01094 0.03419 0.04037 0.08539 0.10240 0.10915 0.11481 0.13364 0.13472 0.14895 0.15569 0.16330 0.17095 0.17774 0.17820 0.18112 0.20453 0.22168 0.22909 0.22995 0.23818 0.24563 0.26312 0.27377 0.27977 0.28757 0.29407 0.29650 0.29831 0.31873 0.32148 0.32954 0.33179 0.34751 0.37093 0.37703 0.37806 0.39089 0.41393 0.45173 0.45260 0.46746 0.47018 0.49423 0.50367 0.51722 0.52503 0.53521 0.55452 0.57769 0.60835 0.63350 0.70350 0.74306 0.75933 0.78549 0.79701 0.85976 0.87447 0.90820 0.91448 0.93738 0.95053 0.96262 0.98787 1.04442 1.06931 1.07826 1.08699 1.10260 1.12298 1.12868 1.13084 1.15000 1.18918 1.25896 1.32340 1.33162 1.43489 1.67869 5.08364 5.12927 5.25760 7.45798 22.32556 22.47281 22.54518 22.57083 22.63110 22.64005 22.66736 22.67728 22.74438 41.55208 191.72319</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.242291 -0.225755 -0.492896 -0.356139 0.203221 -0.422237 0.487147 -0.690205 -0.268023 -0.766332 -0.500810 0.237332 0.237346 0.219060 0.219029 0.206399 0.222397 0.206404 0.254591 0.210196 0.254193 0.254198 0.268594</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.242291 -0.225755 -0.018218 0.081951 0.203221 -0.422237 0.487147 -0.055005 -0.013433 -0.047745 -0.232217</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.95356999e-01 -7.51256862e-01 2.33545609e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.55419697e+02 4.83143662e+00 1.27689570e+02 -5.45757052e-03 7.54299716e-04 6.41101033e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0003 0.0019 0.0020 2.0864 9.0860 11.1807 36.4901 45.3645 91.1791</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">36.4467 45.3388 91.1533 98.5191 121.7626 142.8706 224.1228 237.6932 242.0126 258.3643 349.1445 388.5078 424.7244 439.6757 526.1811 546.4691 637.1504 654.0818 732.7437 736.5627 745.3414 774.2538 872.4742 885.9556 894.4528 927.2196 977.6433 1021.5838 1035.9563 1053.4841 1085.2343 1089.3626 1122.3522 1216.8546 1218.1600 1229.5306 1285.3472 1295.1279 1352.0188 1366.2679 1395.2320 1402.8765 1430.2363 1444.8116 1451.0758 1468.8006 1470.4812 1480.7687 1483.6911 1526.5118 1561.8915 2956.7583 2970.4553 2992.0893 3002.3540 3005.3575 3046.0292 3072.5221 3075.6084 3078.9481 3093.6234 3171.3701 3233.2852</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">1.5596 4.1503 2.1875 4.1701 1.3518 3.4066 4.0362 1.1644 3.0854 3.9706 3.9454 5.0065 5.2645 4.3627 5.9848 2.5392 2.7559 7.3892 1.2069 5.6898 1.2709 5.3300 1.4076 2.3151 1.2955 2.7454 3.2461 1.7332 1.5214 2.4851 1.5384 1.2418 2.1152 2.2548 1.3501 1.6332 1.0876 1.9848 1.7900 3.1076 1.2177 1.2074 1.1987 2.6501 1.0453 1.0644 1.4047 1.0419 1.0703 6.6254 7.1341 1.0596 1.0361 1.0361 1.0976 1.0612 1.1001 1.0987 1.1023 1.0961 1.1015 1.0924 1.0994</array>
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               </property>
               <property>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,10,4,3,9,11,7,5,6,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.1/rA:23SO1CCC3C3C3CC3CC3HHHHHHHHHHHH/rB:;;s3;s2s3;s1s5;s6;s4;s7;s7;s1s9;s3;s3;s4;s4;s8;s8;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
