<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006670</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.9732"
                        y3="1.0912"
                        z3="-0.0777"/>
                  <atom elementType="O" id="a2" x3="1.8319" y3="1.8592" z3="1.3532"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.2585"
                        y3="0.4202"
                        z3="-0.0869"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.5912"
                        y3="2.0072"
                        z3="-1.1339"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.5133"
                        y3="-1.8387"
                        z3="-0.0344"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6372"
                        y3="0.1663"
                        z3="-0.0190"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7288"
                        y3="-0.1597"
                        z3="-0.0356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.5963"
                        y3="-0.8738"
                        z3="0.0150"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1433"
                        y3="-1.4918"
                        z3="-0.0185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1613"
                        y3="-2.2091"
                        z3="0.0313"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0724"
                        y3="1.5014"
                        z3="-0.0356"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2000"
                        y3="-2.5147"
                        z3="0.0146"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9623"
                        y3="-0.5482"
                        z3="0.0314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.4337"
                        y3="1.8067"
                        z3="-0.0187"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.3769"
                        y3="0.7839"
                        z3="0.0148"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.8811"
                        y3="-3.0246"
                        z3="0.0573"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.4075"
                        y3="2.3558"
                        z3="-0.0210"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5080"
                        y3="-3.5572"
                        z3="0.0281"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7170"
                        y3="-1.3314"
                        z3="0.0580"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.7581"
                        y3="2.8434"
                        z3="-0.0225"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.4364"
                        y3="1.0222"
                        z3="0.0302"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7543"
                        y3="-2.8224"
                        z3="-0.0598"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.2176"
                        y3="-1.2042"
                        z3="0.3072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.9945"
                        y3="1.3030"
                        z3="2.1510"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.17689999999988</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/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/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-19618.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=000006670.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006670</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="24">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 3 4 7 24 9 22 23 7 8 11 9 10 13 12 12 16 14 17 18 15 19 15 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.6301 1.4499 1.4493 1.765 0.986 1.4133 1.0131 1.0076 1.4045 1.4152 1.4043 1.3952 1.4045 1.4044 1.3918 1.3953 1.088 1.3952 1.0827 1.0871 1.3952 1.088 1.3917 1.0863 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 2 3 3 4 1 9 9 22 7 7 8 1 1 6 6 6 10 5 5 7 8 8 12 6 6 14 9 9 10 8 8 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 4 7 4 7 7 24 22 23 23 8 11 11 6 9 9 10 13 13 7 12 12 12 16 16 14 17 17 10 18 18 15 19 19 15 20 20 14 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">107.4839 108.6075 104.5876 121.4332 107.2873 106.2297 115.4782 117.9821 121.2764 116.9777 119.2643 121.4628 119.273 121.4345 117.8731 120.6924 119.283 119.28 121.437 121.4794 118.4791 120.0415 120.6827 120.5293 118.788 120.6805 124.0381 115.2349 120.0362 120.8663 119.0976 120.681 120.5381 118.7809 120.0481 120.0109 119.9386 120.0374 119.9472 120.0152</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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 4 7 2 2 3 3 4 4 22 22 23 23 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 6 6 13 13 6 6 10 10 5 5 7 7 8 8 16 16 6 6 17 17 8 8 19 19 11 11 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 2 2 7 7 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">24 24 24 6 9 6 9 6 9 7 12 7 12 1 9 1 9 10 13 10 13 14 17 14 17 5 12 5 12 12 16 12 16 15 19 15 19 10 18 10 18 9 18 9 18 15 20 15 20 14 21 14 21 13 21 13 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-51.8976 175.026 61.9252 66.0352 -113.9349 179.9971 0.027 -48.7458 131.2841 -177.4974 2.485 25.0165 -155.0011 -179.9894 -0.0202 0.0205 179.9898 -0.0046 -179.9903 179.9857 -0.0001 -179.9996 -2.5986 0.0104 177.4114 -0.0111 -179.9932 -179.9814 0.0365 0.0133 -179.9921 179.9987 -0.0067 -0.0133 -179.9712 -179.9988 0.0433 179.9898 0.0087 -0.0275 179.9913 0.0027 179.9842 -179.992 -0.0105 -0.0074 179.433 -177.6266 1.8138 0.0165 -179.8521 179.9751 0.1066 -0.0061 179.8624 -179.4469 0.4216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 32219 LenC2= 5883 LenP2D= 19929.</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= 176 RedAO= T EigKep= 2.91D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 25 out of a maximum of 132</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="66">0.00184 0.00614 0.01403 0.01573 0.01742 0.01873 0.01987 0.01998 0.02048 0.02081 0.02094 0.02102 0.02120 0.02148 0.02168 0.02170 0.02181 0.02196 0.04774 0.08476 0.10579 0.11067 0.13953 0.15904 0.15958 0.15998 0.16001 0.16010 0.16061 0.16241 0.16371 0.18072 0.19295 0.21924 0.22272 0.22524 0.22750 0.24500 0.24696 0.26467 0.27338 0.29149 0.35045 0.35059 0.35152 0.35253 0.35296 0.35986 0.38669 0.41427 0.42648 0.43621 0.44868 0.44884 0.45457 0.45516 0.45754 0.45828 0.46013 0.46621 0.47094 0.49779 0.50584 0.68453 0.79158 0.95473</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07161567D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00106413 0.00000078</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">3.53255 3.08735 3.05938 3.51388 1.89419 2.59831 1.92149 1.94774 2.73250 2.74095 2.70864 2.69107 2.71316 2.70003 2.73795 2.60942 2.07153 2.64516 2.06367 2.07116 2.63996 2.07194 2.69374 2.07013 2.06866 1.88154 1.86028 1.70632 2.03160 1.93304 2.01489 1.86050 2.08389 2.09102 2.10767 2.04390 2.18275 2.05654 2.06038 2.06201 2.16000 2.07922 2.09471 2.10923 2.19139 2.06025 2.03149 2.12805 2.06768 2.08745 2.10676 2.09717 2.07915 2.12318 2.05273 2.10725 2.11061 2.06816 2.10441 2.11766 2.07948 2.08605 2.08009 2.10584 2.09726 1.30653 -0.88663 -2.97303 1.27110 -1.82917 -3.04967 0.13325 -0.69374 2.48917 -3.12780 0.00156 -0.02333 3.10603 -3.12819 -0.03042 0.01364 3.11140 0.00838 -3.14054 -3.13343 0.00084 -3.14058 0.01650 0.00124 -3.12486 -0.01825 3.13539 -3.11598 0.03766 0.00404 -3.13803 -3.13016 0.01095 -0.00186 3.14139 3.13227 -0.00766 3.12894 -0.00527 -0.02376 3.12521 0.00391 3.13789 -3.13720 -0.00321 -0.00237 3.14105 3.12389 -0.01587 0.00079 -3.14071 3.14069 -0.00081 0.00134 -3.14034 3.14110 -0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00003 -0.00010 0.00018 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00009 0.00011 -0.00002 -0.00001 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00026 -0.00009 0.00012 -0.00020 0.00005 -0.00010 0.00001 0.00004 0.00007 -0.00006 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00017 -0.00008 0.00017 0.00010 0.00007 -0.00011 0.00004 0.00006 -0.00007 0.00005 0.00004 -0.00007 0.00002 -0.00006 0.00012 -0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00209 0.00211 0.00219 -0.00075 -0.00090 -0.00084 -0.00098 -0.00072 -0.00087 -0.00018 -0.00032 0.00109 0.00094 0.00007 0.00022 -0.00010 0.00005 -0.00020 -0.00016 -0.00004 0.00000 0.00019 0.00029 0.00001 0.00012 -0.00010 0.00004 -0.00025 -0.00011 0.00008 -0.00015 0.00004 -0.00020 -0.00002 0.00007 0.00002 0.00011 0.00011 0.00032 -0.00003 0.00019 0.00004 -0.00018 0.00028 0.00005 0.00000 0.00001 -0.00011 -0.00010 0.00003 0.00002 -0.00006 -0.00007 -0.00002 -0.00001 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00003 -0.00010 0.00020 -0.00005 -0.00005 0.00006 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00014 -0.00005 -0.00010 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00003 0.00001 0.00004 -0.00004 0.00000 -0.00014 0.00015 0.00001 -0.00003 0.00000 0.00003 0.00009 -0.00003 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00005 0.00003 -0.00008 -0.00002 0.00007 -0.00005 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00037 -0.00046 -0.00038 -0.00049 -0.00085 -0.00038 -0.00074 -0.00036 -0.00072 -0.00009 0.00022 -0.00025 0.00006 -0.00014 0.00025 -0.00002 0.00036 -0.00009 -0.00008 -0.00020 -0.00019 0.00004 0.00012 0.00016 0.00024 0.00041 0.00010 0.00002 -0.00028 -0.00002 0.00013 -0.00002 0.00013 0.00008 -0.00003 0.00008 -0.00002 -0.00012 -0.00026 0.00016 0.00003 -0.00002 0.00012 -0.00017 -0.00003 -0.00001 -0.00001 -0.00009 -0.00009 0.00007 0.00002 0.00018 0.00013 -0.00011 -0.00005 -0.00011 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">0.00028 -0.00019 0.00033 -0.00024 0.00000 -0.00004 0.00000 0.00006 0.00005 -0.00003 -0.00003 0.00008 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00013 0.00007 0.00014 0.00006 -0.00014 0.00004 0.00002 -0.00004 0.00006 0.00008 -0.00011 0.00003 -0.00020 0.00026 -0.00004 -0.00005 0.00000 0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00004 0.00000 0.00005 -0.00004 0.00005 0.00003 -0.00007 -0.00003 0.00008 -0.00005 -0.00003 0.00005 -0.00002 0.00004 -0.00002 -0.00001 0.00172 0.00165 0.00181 -0.00124 -0.00174 -0.00122 -0.00172 -0.00108 -0.00159 -0.00027 -0.00010 0.00084 0.00100 -0.00007 0.00047 -0.00013 0.00042 -0.00029 -0.00024 -0.00024 -0.00019 0.00023 0.00041 0.00017 0.00036 0.00030 0.00014 -0.00023 -0.00039 0.00006 -0.00002 0.00001 -0.00007 0.00006 0.00004 0.00010 0.00008 -0.00002 0.00007 0.00014 0.00022 0.00002 -0.00006 0.00010 0.00002 -0.00002 -0.00001 -0.00020 -0.00019 0.00010 0.00005 0.00012 0.00006 -0.00012 -0.00007 -0.00013 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">3.53283 3.08716 3.05971 3.51364 1.89419 2.59827 1.92149 1.94779 2.73255 2.74092 2.70862 2.69115 2.71316 2.70002 2.73796 2.60942 2.07154 2.64518 2.06365 2.07116 2.63997 2.07194 2.69374 2.07013 2.06866 1.88151 1.86015 1.70640 2.03173 1.93311 2.01475 1.86054 2.08390 2.09098 2.10773 2.04398 2.18264 2.05657 2.06018 2.06228 2.15995 2.07918 2.09471 2.10927 2.19144 2.06024 2.03146 2.12806 2.06770 2.08742 2.10676 2.09722 2.07911 2.12323 2.05275 2.10718 2.11058 2.06824 2.10436 2.11762 2.07953 2.08602 2.08013 2.10581 2.09725 1.30826 -0.88498 -2.97121 1.26986 -1.83092 -3.05088 0.13153 -0.69483 2.48758 -3.12807 0.00146 -0.02249 3.10704 -3.12826 -0.02995 0.01351 3.11182 0.00809 -3.14078 -3.13366 0.00065 -3.14035 0.01692 0.00142 -3.12450 -0.01795 3.13553 -3.11621 0.03727 0.00410 -3.13806 -3.13015 0.01088 -0.00181 3.14142 3.13238 -0.00758 3.12892 -0.00520 -0.02362 3.12543 0.00393 3.13783 -3.13709 -0.00319 -0.00239 3.14105 3.12369 -0.01606 0.00089 -3.14067 3.14081 -0.00075 0.00122 -3.14041 3.14096 -0.00067</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">0.000177 0.000026 0.006036 0.001064</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.187838e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">2 3 4 7 24 9 22 23 7 8 11 9 10 13 12 12 16 14 17 18 15 19 15 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8693 1.6338 1.619 1.8595 1.0024 1.375 1.0168 1.0307 1.446 1.4504 1.4334 1.4241 1.4357 1.4288 1.4489 1.3808 1.0962 1.3998 1.092 1.096 1.397 1.0964 1.4255 1.0955 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">2 2 2 3 3 4 1 9 9 22 7 7 8 1 1 6 6 6 10 5 5 7 8 8 12 6 6 14 9 9 10 8 8 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 4 7 4 7 7 24 22 23 23 8 11 11 6 9 9 10 13 13 7 12 12 12 16 16 14 17 17 10 18 18 15 19 19 15 20 20 14 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">107.8043 106.5863 97.765 116.4019 110.7553 115.4445 106.599 119.3978 119.8067 120.7607 117.1067 125.0623 117.831 118.0509 118.1446 123.7587 119.1308 120.018 120.8498 125.5573 118.0434 116.3959 121.9283 118.4694 119.6023 120.7085 120.159 119.1266 121.6494 117.6125 120.7367 120.9292 118.497 120.5738 121.3327 119.1455 119.5217 119.1804 120.6556 120.1639</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 4 7 2 2 3 3 4 4 22 22 23 23 8 8 11 11 7 7 11 11 7 7 8 8 1 1 6 6 6 6 13 13 6 6 10 10 5 5 7 7 8 8 16 16 6 6 17 17 8 8 19 19 11 11 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">2 2 2 7 7 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">24 24 24 6 9 6 9 6 9 7 12 7 12 1 9 1 9 10 13 10 13 14 17 14 17 5 12 5 12 12 16 12 16 15 19 15 19 10 18 10 18 9 18 9 18 15 20 15 20 14 21 14 21 13 21 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">74.8589 -50.8004 -170.3419 72.8286 -104.8038 -174.733 7.6346 -39.7486 142.619 -179.2099 0.0893 -1.3366 177.9626 -179.2319 -1.743 0.7814 178.2703 0.4801 -179.9397 -179.5322 0.048 -179.9422 0.9455 0.0712 -179.0411 -1.0458 179.6446 -178.5325 2.158 0.2317 -179.7961 -179.3449 0.6272 -0.1068 179.9881 179.4661 -0.439 179.2751 -0.302 -1.3614 179.0616 0.2238 179.7877 -179.7481 -0.1841 -0.1359 179.9692 178.9855 -0.9095 0.045 -179.9497 179.9481 -0.0466 0.0769 -179.9284 179.9715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.9732"
                                 y3="1.0912"
                                 z3="-0.0777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.8319" y3="1.8592" z3="1.3532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.2585"
                                 y3="0.4202"
                                 z3="-0.0869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.5912"
                                 y3="2.0072"
                                 z3="-1.1339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.5133"
                                 y3="-1.8387"
                                 z3="-0.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.6372"
                                 y3="0.1663"
                                 z3="-0.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7288"
                                 y3="-0.1597"
                                 z3="-0.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.5963"
                                 y3="-0.8738"
                                 z3="0.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.1433"
                                 y3="-1.4918"
                                 z3="-0.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1613"
                                 y3="-2.2091"
                                 z3="0.0313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0724"
                                 y3="1.5014"
                                 z3="-0.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.2000"
                                 y3="-2.5147"
                                 z3="0.0146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9623"
                                 y3="-0.5482"
                                 z3="0.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.4337"
                                 y3="1.8067"
                                 z3="-0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3769"
                                 y3="0.7839"
                                 z3="0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.8811"
                                 y3="-3.0246"
                                 z3="0.0573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.4075"
                                 y3="2.3558"
                                 z3="-0.0210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5080"
                                 y3="-3.5572"
                                 z3="0.0281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.7170"
                                 y3="-1.3314"
                                 z3="0.0580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.7581"
                                 y3="2.8434"
                                 z3="-0.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.4364"
                                 y3="1.0222"
                                 z3="0.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.7543"
                                 y3="-2.8224"
                                 z3="-0.0598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.2176"
                                 y3="-1.2042"
                                 z3="0.3072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.9945"
                                 y3="1.3030"
                                 z3="2.1510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.17689999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.630112 0.000000 1.449939 2.485920 0.000000 1.449323 2.503099 2.528768 0.000000 2.979580 4.008017 2.379224 4.104889 0.000000 2.770031 3.293220 3.904556 3.098012 3.734423 0.000000 1.764952 2.687295 2.595823 2.577877 2.450201 1.404460 0.000000 4.075678 4.583953 5.025326 4.447504 4.221645 1.415216 2.432815 0.000000 2.713693 3.685774 2.852103 3.699694 1.413327 2.432997 1.395204 2.808639 0.000000 4.552906 5.220894 5.144106 5.168281 3.693805 2.433051 2.788726 1.404463 2.414162 0.000000 3.073388 3.239096 4.464115 2.925211 4.900359 1.404338 2.450219 2.432819 3.724093 3.712168 0.000000 4.019362 4.856537 4.240090 4.868477 2.410546 2.808878 2.414161 2.432950 1.391846 1.395281 4.213144 0.000000 5.201797 5.525132 6.296836 5.349986 5.626003 2.432928 3.712094 1.404365 4.212935 2.449937 2.788740 3.723915 0.000000 4.464996 4.481095 5.859025 4.181350 6.145079 2.432761 3.724033 2.808461 4.865699 4.212855 1.395217 5.060828 2.414018 0.000000 5.359716 5.484449 6.646138 5.243853 6.447861 2.808652 4.213039 2.432798 5.060843 3.723870 2.414139 4.865694 1.395227 1.391714 0.000000 5.640360 6.270345 6.188936 6.228550 4.552529 3.425632 3.876578 2.169986 3.391492 1.088039 4.598620 2.143082 2.702262 4.863394 4.091931 0.000000 2.696324 2.673939 4.146136 2.314059 5.111270 2.201517 2.760277 3.441636 4.148375 4.627014 1.082730 4.908370 3.868199 2.099286 3.359983 5.579098 0.000000 4.875000 5.731142 4.837167 5.786719 2.641662 3.895915 3.405263 3.410115 2.161401 2.145681 5.300109 1.087130 4.593155 6.117778 5.825614 2.447920 5.983654 0.000000 6.185934 6.530525 7.193518 6.383092 6.251602 3.425522 4.598563 2.169934 4.863548 2.702346 3.876522 4.092062 1.087971 3.391226 2.142902 2.497490 4.955247 4.775532 0.000000 5.045637 4.891758 6.486565 4.566273 7.050522 3.415420 4.601875 3.894709 5.832229 5.299096 2.154697 6.120537 3.398169 1.086277 2.150778 5.933711 2.400641 7.185934 4.284265 0.000000 6.410879 6.460842 7.719301 6.217501 7.515800 3.894728 5.299104 3.414852 6.120100 4.600824 3.398597 5.831476 2.153864 2.151427 1.086077 4.786114 4.244190 6.739288 2.461248 2.477143 0.000000 3.990827 4.976421 3.281677 5.082473 1.013110 4.520649 3.345625 4.767636 2.089862 3.964386 5.774034 2.573842 6.153033 6.953100 7.113549 4.641285 6.067309 2.365063 6.641888 7.905013 8.154460 0.000000 2.639231 3.521179 1.672024 3.877504 1.007631 4.104164 2.720775 4.834064 2.119319 4.501190 5.083491 3.302868 6.220737 6.411624 6.893872 5.419691 5.091431 3.599505 6.940242 7.225009 7.976046 1.722761 0.000000 2.238843 0.986044 2.717578 3.383654 3.862047 3.595390 2.919368 4.711136 3.638980 5.175621 3.771798 4.728559 5.699957 4.956840 5.803857 6.175109 3.405228 5.507988 6.628872 5.448315 6.777397 4.741715 3.343894 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9149317 0.5129837 0.3540248</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.97847 -9.93516 -9.93404 -9.92787 -9.92365 -9.92310 -9.91149 -9.90804 -9.90634 -9.90259 -7.95829 -5.97793 -5.97642 -5.97303 -1.12637 -0.99078 -0.98917 -0.86223 -0.81650 -0.76191 -0.74587 -0.68999 -0.68343 -0.64498 -0.60755 -0.57785 -0.57552 -0.53433 -0.50485 -0.49288 -0.47488 -0.45826 -0.44320 -0.43569 -0.41716 -0.40247 -0.39124 -0.38557 -0.37844 -0.37578 -0.36345 -0.33249 -0.32711 -0.31851 -0.31563 -0.30417 -0.28279 -0.28090 -0.27368 -0.26405 -0.25668 -0.21789 -0.19220</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.09005 -0.04365 -0.03880 -0.02082 0.02115 0.03669 0.05033 0.05544 0.07497 0.08339 0.10521 0.10736 0.12907 0.13230 0.14247 0.15158 0.16228 0.17760 0.19587 0.21017 0.21464 0.22614 0.23245 0.24716 0.25242 0.26687 0.28262 0.28749 0.30634 0.31929 0.32588 0.34251 0.34598 0.34871 0.35217 0.36059 0.37717 0.38114 0.38520 0.38928 0.39773 0.40438 0.41537 0.41944 0.42621 0.42861 0.43624 0.45456 0.47870 0.48478 0.49358 0.51981 0.53773 0.55638 0.56327 0.57644 0.57907 0.59618 0.60635 0.62584 0.63821 0.65362 0.67049 0.68048 0.68877 0.71133 0.72763 0.75156 0.77151 0.79265 0.80332 0.82154 0.84317 0.85661 0.87156 0.89969 0.91819 0.92223 0.94602 0.96977 0.99010 1.00283 1.02200 1.03956 1.04254 1.09757 1.12736 1.14396 1.15788 1.19166 1.21901 1.27050 1.32243 1.37840 1.41421 1.45985 1.48857 1.52004 1.69849 5.02380 5.05131 5.17432 7.36467 22.24919 22.46898 22.57185 22.58563 22.59355 22.67110 22.69374 22.73607 22.77968 22.82463 31.50139 41.40576 41.50779 41.53947 191.62402</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
                            size="176">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="176">0.74092 1.22755 0.97513 1.00622 1.15828 0.38038 1.80053 1.80009 1.79793 0.20776 0.20763 0.20846 0.75671 0.75568 0.72265 0.35830 0.34709 0.37005 1.13232 0.85944 0.93802 0.94282 1.32608 1.17364 0.97123 0.54458 0.45862 0.22980 1.13247 0.85909 0.95107 1.01186 1.03553 1.17466 1.22458 0.30843 0.42242 0.46905 1.13258 0.85899 0.96404 1.02307 1.22117 1.14333 1.03281 0.43743 0.37017 0.32030 1.15910 0.83124 0.81981 0.77546 0.96024 1.00827 1.17359 0.19068 0.21418 0.53307 1.17426 0.81369 0.75677 0.40229 0.91572 0.95029 0.78441 -0.23026 -0.15864 0.18981 1.17406 0.81380 0.72201 0.62822 0.89702 0.87232 0.94123 0.09751 0.08096 0.29649 1.17424 0.81380 0.75809 0.37058 0.93619 0.92473 0.80282 -0.19910 -0.25156 0.20315 1.17438 0.81388 0.76751 0.31816 0.85795 0.94686 0.77771 -0.03843 -0.26608 0.17985 1.17438 0.81394 0.75717 0.55560 0.94162 0.94179 0.73412 0.20450 0.10354 0.23433 1.17430 0.81397 0.75146 0.54805 0.94710 0.93606 0.76417 0.09315 0.08908 0.23086 1.17428 0.81406 0.74688 0.54105 0.92552 0.92970 0.80105 0.11058 0.13103 0.25762 1.17434 0.81398 0.75273 0.54672 0.92741 0.94417 0.75977 0.08508 0.18823 0.24647 1.17438 0.81405 0.75656 0.52803 0.93101 0.94859 0.74362 0.00796 0.13958 0.24015 1.17436 0.81412 0.75426 0.51309 0.94693 0.92320 0.76204 0.14839 -0.03253 0.24302 0.51852 0.23270 0.51644 0.19750 0.51702 0.24232 0.51988 0.23286 0.51992 0.24026 0.52026 0.24317 0.50166 0.20344 0.48021 0.15950 0.46993 0.13037</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0383 -4.6450 3.5023</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1642</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.0336 -87.6471 -96.4619</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7347 8.1187 2.7549</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6806 4.0671 -4.7477 -9.7347 8.1187 2.7549</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-99.1793 -71.9976 14.7394 -26.7568 -33.0691 18.8704 -0.8412 -6.3252 2.0952 4.6453</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2396.0671 -1261.6396 -188.6370 -121.8778 43.0994 -135.7936 -0.8086 32.5300 18.6745 -562.6222 -458.2966 -305.8083 2.5561 4.0782 -3.5551</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.03696"
                                 y3="1.079815"
                                 z3="0.000918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.818451"
                                 y3="1.61519"
                                 z3="1.778577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.530943"
                                 y3="0.435297"
                                 z3="-0.146647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.718671"
                                 y3="2.376483"
                                 z3="-0.914704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.477211"
                                 y3="-2.033301"
                                 z3="0.036503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.649045"
                                 y3="0.151223"
                                 z3="-0.017837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.739554"
                                 y3="-0.252043"
                                 z3="-0.021637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.643802"
                                 y3="-0.90436"
                                 z3="-0.018345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.169529"
                                 y3="-1.609258"
                                 z3="0.010235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.210444"
                                 y3="-2.273126"
                                 z3="-0.01201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.112576"
                                 y3="1.507549"
                                 z3="-0.013904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.127218"
                                 y3="-2.615567"
                                 z3="-0.000695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.034372"
                                 y3="-0.576087"
                                 z3="-0.016024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.482548"
                                 y3="1.79475"
                                 z3="-0.009182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.457861"
                                 y3="0.755176"
                                 z3="-0.011014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.971392"
                                 y3="-3.062186"
                                 z3="-0.015889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.396674"
                                 y3="2.332061"
                                 z3="-0.029194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.436206"
                                 y3="-3.667091"
                                 z3="0.007473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.764886"
                                 y3="-1.393704"
                                 z3="-0.016668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.808405"
                                 y3="2.840625"
                                 z3="-0.005731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.524448"
                                 y3="1.001594"
                                 z3="-0.008425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.67865"
                                 y3="-3.029908"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.240755"
                                 y3="-1.341356"
                                 z3="0.013045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.356704"
                                 y3="2.452924"
                                 z3="1.893555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.17689999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.869344 0.000000 1.633758 2.833949 0.000000 1.618957 2.800587 2.764497 0.000000 3.144292 4.096373 2.690329 4.574535 0.000000 2.842051 3.385090 4.191609 3.370791 3.814258 0.000000 1.859466 2.809154 2.877484 2.943703 2.489118 1.445976 0.000000 4.181546 4.643733 5.346880 4.782637 4.273203 1.450447 2.471015 0.000000 2.825532 3.734326 3.127474 4.128341 1.374966 2.531263 1.424053 2.900437 0.000000 4.667763 5.243987 5.462091 5.568971 3.695763 2.488508 2.808445 1.435745 2.470928 0.000000 3.178483 3.437367 4.767559 3.095553 5.042492 1.433351 2.554723 2.469721 3.863039 3.781942 0.000000 4.159684 4.891358 4.573229 5.318713 2.421340 2.873675 2.441648 2.462733 1.448859 1.380844 4.305502 0.000000 5.334858 5.618913 6.644045 5.667162 5.701208 2.493746 3.787817 1.428795 4.329079 2.491320 2.834580 3.762362 0.000000 4.575717 4.661214 6.166773 4.336892 6.265402 2.462314 3.817259 2.826442 4.992526 4.262145 1.399761 5.124632 2.434220 0.000000 5.504415 5.637528 6.997435 5.499252 6.557662 2.873022 4.316584 2.458642 5.196512 3.771141 2.463013 4.920854 1.397007 1.425465 0.000000 5.763969 6.281788 6.521133 6.633518 4.566335 3.474853 3.904634 2.182553 3.460790 1.096208 4.649736 2.145661 2.703815 4.883764 4.096568 0.000000 2.737079 2.947663 4.363220 2.293641 5.226845 2.195421 2.822882 3.468409 4.241290 4.676566 1.092048 4.975369 3.926188 2.154060 3.443509 5.619414 0.000000 5.009548 5.740201 5.141084 6.246593 2.614539 3.969627 3.428619 3.458293 2.184594 2.157539 5.401489 1.096013 4.647556 6.192828 5.892415 2.482537 6.056803 0.000000 6.307140 6.591661 7.522716 6.714922 6.275004 3.477825 4.646870 2.176800 4.939194 2.701588 3.930906 4.079421 1.096425 3.436667 2.170710 2.449582 5.022582 4.776824 0.000000 5.155391 5.108154 6.781798 4.640698 7.189900 3.449039 4.706683 3.921909 5.968725 5.357609 2.157080 6.195801 3.424192 1.095468 2.184243 5.961868 2.464880 7.271730 4.341027 0.000000 6.561880 6.618326 8.076454 6.456639 7.631240 3.967615 5.411238 3.454110 6.264046 4.659016 3.449186 5.892529 2.170129 2.190536 1.094685 4.799214 4.336944 6.812119 2.512857 2.515323 0.000000 4.159763 5.031735 3.573682 5.574385 1.016807 4.604045 3.388394 4.817229 2.072915 3.962467 5.913164 2.585280 6.218015 7.065292 7.210193 4.650567 6.181747 2.331533 6.648327 8.035771 8.254731 0.000000 2.703948 3.725750 1.807265 4.123080 1.030698 4.166448 2.728335 4.904167 2.088482 4.547746 5.202738 3.364212 6.321686 6.526244 7.019080 5.488950 5.169784 3.643429 7.005900 7.354023 8.110996 1.779962 0.000000 2.360030 1.002365 3.100335 2.880842 4.856889 4.240963 3.687815 5.561543 4.632234 6.220231 4.070386 5.852213 6.471870 5.241371 6.349716 7.266005 3.360456 6.685821 7.477925 5.516879 7.285200 5.794668 4.326017 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8328223 0.4758585 0.3290399</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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 6328 NPrTT= 32219 LenC2= 5832 LenP2D= 19509.</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= 176 RedAO= T EigKep= 2.92D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24.</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">-1063.24002167406</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.21237185677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027649817288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.59896786647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.386596009698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.67959234548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080624479016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.77859121692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098998871436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78644243255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007851215628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78925585284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002813420290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78955599325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300140415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78959636359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040370335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78959750278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001139191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950962093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000087881849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950969612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950970432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950989794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950990411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950990489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950990498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950990498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.78950990498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1063.78950990</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.061797866211e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.796466692382e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522883239266e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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">-8.01943748e-01 -1.82747230e+00 1.37791519e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.091705547 -0.053313539 0.026750558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011580503 0.053980044 0.074444299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.167283953 -0.053695986 0.001266449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031022887 0.120456881 -0.115941142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026542191 -0.031661297 0.006556493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006391554 0.017462256 -0.001980857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008326857 -0.029616344 0.011369939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011145249 -0.003283515 -0.000767522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.062296478 0.002669313 0.001091965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019425224 -0.021192265 -0.000868112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017988362 0.024594148 0.004756056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039196457 -0.020659376 -0.002544223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018740519 0.007023616 0.000462797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013872382 0.010690689 0.000327431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018715499 -0.016872674 -0.000217105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004959048 -0.002469755 0.000377486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008864683 0.000182422 -0.002357461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004126079 -0.004234281 0.000265148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724191 -0.005963273 0.000179248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000818542 0.005943016 -0.000231519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006406802 0.000744033 -0.000042119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003060654 -0.007006733 -0.000433855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008001525 0.008134339 -0.007036815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671428 -0.001911718 0.004572861</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.167283953</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035971391</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">-1063.89019148327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020134638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009863107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020011026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001236120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020158812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001477857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020158199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020159767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020159878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020159881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020159883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020159884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1063.89020160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.059668964705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.695912728751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.474380633080e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199842.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113638 IEndB=      113638 NGot=   939524096 MDV=   818096783</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096783 LenY=   818065366</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=  15576 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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-88.322704 -18.798665 -18.784657 -18.783761 -14.028860 -9.996233 -9.966366 -9.948255 -9.935118 -9.933463 -9.933408 -9.919304 -9.916965 -9.914865 -9.912178 -7.912728 -5.932360 -5.931201 -5.930121 -1.002892 -0.914700 -0.900485 -0.872120 -0.810470 -0.757949 -0.738817 -0.685998 -0.683071 -0.642911 -0.589004 -0.578664 -0.553646 -0.507976 -0.496655 -0.490542 -0.474320 -0.455233 -0.446784 -0.426168 -0.417478 -0.401091 -0.391728 -0.384138 -0.380190 -0.368535 -0.358241 -0.336444 -0.324362 -0.318239 -0.285418 -0.283811 -0.273592 -0.268423 -0.262687 -0.256101 -0.246664 -0.222577 -0.199059 -0.119088 -0.092841 -0.061072 -0.051728 -0.021305 -0.012765 0.008924 0.038819 0.051664 0.055468 0.093771 0.102039 0.119663 0.119959 0.125926 0.144132 0.154133 0.164314 0.179490 0.196022 0.209841 0.221752 0.226387 0.238976 0.250176 0.255683 0.272307 0.284502 0.300273 0.311941 0.319556 0.333036 0.337315 0.342854 0.349082 0.352746 0.360015 0.372008 0.378100 0.380995 0.390137 0.394695 0.400302 0.403668 0.411142 0.419792 0.434912 0.439560 0.458422 0.470109 0.481641 0.507968 0.529407 0.547802 0.549173 0.560701 0.566744 0.587014 0.601969 0.605425 0.622244 0.636372 0.646162 0.678785 0.693939 0.707606 0.738805 0.749789 0.774799 0.782031 0.796858 0.807213 0.831352 0.844177 0.858134 0.870342 0.906423 0.925275 0.945251 0.952124 0.977933 0.987906 1.009698 1.018378 1.048279 1.094058 1.114827 1.153775 1.163410 1.187343 1.209187 1.257851 1.271601 1.347405 1.374253 1.421158 1.443174 1.477616 1.609680 5.024053 5.065716 5.107643 7.349348 22.240669 22.458837 22.545471 22.567977 22.590999 22.657825 22.676035 22.712227 22.749104 22.775620 31.483866 41.357051 41.412453 41.461677 191.586481</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">121.098427 29.119318 29.118238 29.118318 22.045565 15.956796 15.953010 15.954191 15.953775 15.953790 15.953938 15.954246 15.955511 15.955665 15.953874 18.408745 17.471451 17.476998 17.477809 2.567090 2.757686 2.791397 1.929913 1.562498 1.608935 1.790056 1.687155 1.894366 2.239518 1.577042 1.601822 1.607784 1.389887 1.480022 1.711406 2.036331 1.515740 1.648237 2.025688 1.646019 1.581547 1.491537 1.414934 1.088338 2.032671 1.573541 1.105478 1.477217 1.465438 1.403458 1.967299 2.089685 1.527336 2.287307 2.181620 2.462241 1.247213 1.489364 3.247865 1.985832 2.485818 1.563540 1.927601 2.887598 2.630742 1.839462 1.501165 1.335877 1.348748 1.197651 1.882996 1.353575 1.193634 1.327112 1.665261 1.554277 1.557617 1.607623 0.984959 1.019419 1.267651 1.268482 1.294539 1.584457 1.623028 1.323760 1.581306 1.784612 1.707513 1.951567 1.629706 1.559027 1.636054 2.189794 2.047289 1.435892 2.098737 1.521514 1.605112 1.923579 2.301558 2.135085 2.087393 1.883457 2.418412 2.175658 2.330355 2.140704 1.700559 2.266024 2.199132 2.321369 2.470961 2.112371 1.999166 2.351940 2.356004 2.541270 3.201633 2.574248 2.970726 2.594417 2.884752 2.446408 2.663349 1.979791 2.555536 2.545145 2.333393 2.588442 2.621380 2.805041 2.958221 2.939049 2.955138 2.880043 2.847925 2.933702 2.964210 2.960927 2.907709 2.941695 3.031244 2.896945 2.788653 2.898903 2.824791 3.042399 2.874851 3.443740 3.546025 3.477356 3.040004 4.567370 3.502459 2.993441 4.864381 13.803564 13.883083 13.869889 29.729741 57.412645 57.406938 57.400586 57.399450 57.414081 57.404473 57.403357 57.399217 57.390865 57.376828 80.071523 105.861066 105.854857 105.851598 495.376343</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.059668964705D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4156.399S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T11:35:32.000+02:00</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O O N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.178627 -0.576556 -0.589161 -0.503876 -0.665662 0.401669 -0.523625 0.467078 0.468186 -0.461000 -0.348189 -0.431778 -0.438907 -0.283936 -0.246890 0.248783 0.286054 0.240655 0.247259 0.239816 0.236565 0.294893 0.360296 0.399698</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="53">-9.99623 -9.96637 -9.94825 -9.93512 -9.93346 -9.93341 -9.91930 -9.91697 -9.91486 -9.91218 -7.91273 -5.93236 -5.93120 -5.93012 -1.00289 -0.91470 -0.90048 -0.87212 -0.81047 -0.75795 -0.73882 -0.68600 -0.68307 -0.64291 -0.58900 -0.57866 -0.55365 -0.50798 -0.49665 -0.49054 -0.47432 -0.45523 -0.44678 -0.42617 -0.41748 -0.40109 -0.39173 -0.38414 -0.38019 -0.36854 -0.35824 -0.33644 -0.32436 -0.31824 -0.28542 -0.28381 -0.27359 -0.26842 -0.26269 -0.25610 -0.24666 -0.22258 -0.19906</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.11909 -0.09284 -0.06107 -0.05173 -0.02131 -0.01277 0.00892 0.03882 0.05166 0.05547 0.09377 0.10204 0.11966 0.11996 0.12593 0.14413 0.15413 0.16431 0.17949 0.19602 0.20984 0.22175 0.22639 0.23898 0.25018 0.25568 0.27231 0.28450 0.30027 0.31194 0.31956 0.33304 0.33732 0.34285 0.34908 0.35275 0.36001 0.37201 0.37810 0.38099 0.39014 0.39469 0.40030 0.40367 0.41114 0.41979 0.43491 0.43956 0.45842 0.47011 0.48164 0.50797 0.52941 0.54780 0.54917 0.56070 0.56674 0.58701 0.60197 0.60542 0.62224 0.63637 0.64616 0.67879 0.69394 0.70761 0.73880 0.74979 0.77480 0.78203 0.79686 0.80721 0.83135 0.84418 0.85813 0.87034 0.90642 0.92527 0.94525 0.95212 0.97793 0.98791 1.00970 1.01838 1.04828 1.09406 1.11483 1.15378 1.16341 1.18734 1.20919 1.25785 1.27160 1.34741 1.37425 1.42116 1.44317 1.47762 1.60968 5.02405 5.06572 5.10764 7.34935 22.24067 22.45884 22.54547 22.56798 22.59100 22.65782 22.67603 22.71223 22.74910 22.77562 31.48387 41.35705 41.41245 41.46168 191.58648</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-88.32270 -18.79867 -18.78466 -18.78376 -14.02886 -9.99623 -9.96637 -9.94825 -9.93512 -9.93346 -9.93341 -9.91930 -9.91697 -9.91486 -9.91218 -7.91273 -5.93236 -5.93120 -5.93012 -1.00289 -0.91470 -0.90048 -0.87212 -0.81047 -0.75795 -0.73882 -0.68600 -0.68307 -0.64291 -0.58900 -0.57866 -0.55365 -0.50798 -0.49665 -0.49054 -0.47432 -0.45523 -0.44678 -0.42617 -0.41748 -0.40109 -0.39173 -0.38414 -0.38019 -0.36854 -0.35824 -0.33644 -0.32436 -0.31824 -0.28542 -0.28381 -0.27359 -0.26842 -0.26269 -0.25610 -0.24666 -0.22258 -0.19906 -0.11909 -0.09284 -0.06107 -0.05173 -0.02131 -0.01277 0.00892 0.03882 0.05166 0.05547 0.09377 0.10204 0.11966 0.11996 0.12593 0.14413 0.15413 0.16431 0.17949 0.19602 0.20984 0.22175 0.22639 0.23898 0.25018 0.25568 0.27231 0.28450 0.30027 0.31194 0.31956 0.33304 0.33732 0.34285 0.34908 0.35275 0.36001 0.37201 0.37810 0.38099 0.39014 0.39469 0.40030 0.40367 0.41114 0.41979 0.43491 0.43956 0.45842 0.47011 0.48164 0.50797 0.52941 0.54780 0.54917 0.56070 0.56674 0.58701 0.60197 0.60542 0.62224 0.63637 0.64616 0.67879 0.69394 0.70761 0.73880 0.74979 0.77480 0.78203 0.79686 0.80721 0.83135 0.84418 0.85813 0.87034 0.90642 0.92527 0.94525 0.95212 0.97793 0.98791 1.00970 1.01838 1.04828 1.09406 1.11483 1.15378 1.16341 1.18734 1.20919 1.25785 1.27160 1.34741 1.37425 1.42116 1.44317 1.47762 1.60968 5.02405 5.06572 5.10764 7.34935 22.24067 22.45884 22.54547 22.56798 22.59100 22.65782 22.67603 22.71223 22.74910 22.77562 31.48387 41.35705 41.41245 41.46168 191.58648</array>
                        <matrix cols="176"
                                dataType="xsd:double"
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                                dictRef="g:totaloccup"
                                rows="176">0.74107 1.22732 0.97844 1.00455 1.15280 0.58456 1.79685 1.79729 1.79539 0.20859 0.20866 0.21003 0.70273 0.70617 0.66697 0.39772 0.39448 0.47393 1.13267 0.85918 0.96571 0.96058 1.23491 1.12141 0.97744 0.51470 0.39468 0.39485 1.13282 0.85893 0.97616 1.01014 0.89784 1.17362 1.20425 0.33190 0.45675 0.50113 1.13288 0.85886 0.98261 1.01680 1.23049 0.96010 1.06735 0.48214 0.35756 0.40855 1.15906 0.83131 0.81625 0.77273 0.97216 1.00121 1.17743 0.19324 0.24433 0.52179 1.17436 0.81378 0.75415 0.46768 0.88461 0.93720 0.77803 -0.28550 -0.15476 0.19431 1.17428 0.81386 0.72310 0.71433 0.83804 0.81462 0.95292 0.07650 0.04174 0.30017 1.17432 0.81385 0.75361 0.44217 0.91773 0.90417 0.79617 -0.20433 -0.24516 0.21320 1.17443 0.81397 0.76945 0.32796 0.86792 0.92181 0.76756 -0.04021 -0.31188 0.16737 1.17441 0.81396 0.75793 0.55068 0.94335 0.93078 0.73269 0.19918 0.11139 0.23280 1.17434 0.81400 0.75182 0.55595 0.94254 0.91986 0.76184 0.11146 0.09343 0.23499 1.17432 0.81409 0.74706 0.55357 0.91610 0.91128 0.80478 0.11677 0.12730 0.26307 1.17438 0.81401 0.75343 0.55614 0.91458 0.94212 0.75670 0.08787 0.17919 0.24894 1.17442 0.81410 0.75694 0.53589 0.91939 0.94008 0.74095 -0.00823 0.13275 0.24252 1.17439 0.81416 0.75335 0.53230 0.93854 0.91387 0.75889 0.14079 -0.02221 0.24528 0.51449 0.24233 0.51046 0.21416 0.51340 0.25672 0.51586 0.23894 0.51535 0.25229 0.51549 0.25064 0.49426 0.18963 0.46424 0.15634 0.47523 0.14728</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O O N C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.952447 -0.556114 -0.543532 -0.497352 -0.689522 0.436132 -0.449565 0.434266 0.541627 -0.447173 -0.360225 -0.428351 -0.427343 -0.248818 -0.249370 0.243174 0.275378 0.229883 0.245202 0.232363 0.233874 0.316114 0.379418 0.377487</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">-8.74550712e-01 -1.51622844e+00 4.20732952e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2229 -3.8539 1.0694</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5757</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.9172 -77.6319 -102.9955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8917 4.5175 5.9624</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.2643 12.5496 -12.8140 -6.8917 4.5175 5.9624</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-109.2388 -51.9161 -16.3270 -4.4619 -24.6236 9.9678 -10.5565 -0.3482 16.6741 16.5352</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2554.9863 -1276.1039 -262.2414 -125.9651 12.9821 -111.9160 42.3616 -28.4668 -5.5946 -542.0254 -505.5612 -301.4688 38.0837 42.8697 4.2288</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">-1063.8902016</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.524E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.936E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.1965214,9.3303435,-9.526865,-5.1237942,3.3586426,4.4328889</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H9N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8745507 -1.5162284 0.420733</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.03695984"
                        y3="1.07981461"
                        z3="0.00091771">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000128551 -0.000196499 0.000045150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020895 0.000026336 0.000001922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000081224 0.000040764 0.000026621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000047261 0.000131728 -0.000099727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000033022 -0.000054292 0.000004401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010441 0.000006283 -0.000013784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002749 0.000032124 0.000039350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016987 -0.000006929 0.000002346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017663 -0.000034052 -0.000022612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000013082 0.000017692 -0.000005407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028369 -0.000006352 0.000008787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012197 0.000003232 0.000006050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005800 -0.000009303 0.000000178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002524 0.000021369 -0.000003895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011177 0.000011368 -0.000006897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005328 0.000000256 0.000002471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001142 -0.000001396 -0.000014968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019838 -0.000002650 0.000005664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010331 0.000018406 -0.000003523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004117 0.000003655 -0.000005923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000121 0.000011153 -0.000003138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016330 -0.000011600 0.000006485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010382 0.000011494 0.000008611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012482 -0.000012786 0.000021838</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.81845077"
                        y3="1.61518975"
                        z3="1.77857705"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.53094306"
                        y3="0.43529727"
                        z3="-0.14664742"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71867096"
                        y3="2.37648312"
                        z3="-0.9147044"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.47721055"
                        y3="-2.03330061"
                        z3="0.03650269"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.64904468"
                        y3="0.15122298"
                        z3="-0.01783677"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7395545"
                        y3="-0.25204265"
                        z3="-0.02163743"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.64380212"
                        y3="-0.9043595"
                        z3="-0.01834537"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16952932"
                        y3="-1.60925792"
                        z3="0.01023549"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21044365"
                        y3="-2.27312642"
                        z3="-0.01200957"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.11257616"
                        y3="1.50754864"
                        z3="-0.01390418"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.12721755"
                        y3="-2.61556749"
                        z3="-0.00069499"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03437238"
                        y3="-0.57608718"
                        z3="-0.01602364"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48254837"
                        y3="1.7947501"
                        z3="-0.00918185"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4578606"
                        y3="0.75517623"
                        z3="-0.01101374"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.9713922"
                        y3="-3.06218593"
                        z3="-0.01588882"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3966744"
                        y3="2.33206088"
                        z3="-0.02919367"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.43620648"
                        y3="-3.66709148"
                        z3="0.0074731"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.7648857"
                        y3="-1.39370375"
                        z3="-0.01666791"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.80840463"
                        y3="2.84062543"
                        z3="-0.00573101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.52444754"
                        y3="1.00159382"
                        z3="-0.00842491"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6786497"
                        y3="-3.02990787"
                        z3="0.04609962"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.24075546"
                        y3="-1.34135578"
                        z3="0.01304524"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.35670425"
                        y3="2.45292375"
                        z3="1.89355478"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.17689999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006670</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H9NO3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.03696"
                        y3="1.07981"
                        z3="0.00092"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.81845"
                        y3="1.61519"
                        z3="1.77858"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.53094"
                        y3="0.4353"
                        z3="-0.14665"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71867"
                        y3="2.37648"
                        z3="-0.9147"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.47721"
                        y3="-2.0333"
                        z3="0.0365"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.64905"
                        y3="0.15122"
                        z3="-0.01784"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.73955"
                        y3="-0.25204"
                        z3="-0.02164"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6438"
                        y3="-0.90436"
                        z3="-0.01835"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16953"
                        y3="-1.60926"
                        z3="0.01024"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.21044"
                        y3="-2.27313"
                        z3="-0.01201"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.11258"
                        y3="1.50755"
                        z3="-0.0139"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.12722"
                        y3="-2.61557"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.03437"
                        y3="-0.57609"
                        z3="-0.01602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.48255"
                        y3="1.79475"
                        z3="-0.00918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.45786"
                        y3="0.75518"
                        z3="-0.01101"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.97139"
                        y3="-3.06219"
                        z3="-0.01589"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.39667"
                        y3="2.33206"
                        z3="-0.02919"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.43621"
                        y3="-3.66709"
                        z3="0.00747"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.76489"
                        y3="-1.3937"
                        z3="-0.01667"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.80841"
                        y3="2.84063"
                        z3="-0.00573"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.52445"
                        y3="1.00159"
                        z3="-0.00843"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.67865"
                        y3="-3.02991"
                        z3="0.0461"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.24076"
                        y3="-1.34136"
                        z3="0.01305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3567"
                        y3="2.45292"
                        z3="1.89356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 9 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.17689999999988</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/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/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-13300.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=000006670-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006670</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="24">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000260 0.000080 0.036384 0.008901</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.156616e-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">1097.9729302493</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.03696"
                                 y3="1.079815"
                                 z3="0.000918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.818451"
                                 y3="1.61519"
                                 z3="1.778577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.530943"
                                 y3="0.435297"
                                 z3="-0.146647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.718671"
                                 y3="2.376483"
                                 z3="-0.914704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.477211"
                                 y3="-2.033301"
                                 z3="0.036503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.649045"
                                 y3="0.151223"
                                 z3="-0.017837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.739554"
                                 y3="-0.252043"
                                 z3="-0.021637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.643802"
                                 y3="-0.90436"
                                 z3="-0.018345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.169529"
                                 y3="-1.609258"
                                 z3="0.010235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.210444"
                                 y3="-2.273126"
                                 z3="-0.01201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.112576"
                                 y3="1.507549"
                                 z3="-0.013904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.127218"
                                 y3="-2.615567"
                                 z3="-0.000695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.034372"
                                 y3="-0.576087"
                                 z3="-0.016024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.482548"
                                 y3="1.79475"
                                 z3="-0.009182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.457861"
                                 y3="0.755176"
                                 z3="-0.011014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.971392"
                                 y3="-3.062186"
                                 z3="-0.015889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.396674"
                                 y3="2.332061"
                                 z3="-0.029194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.436206"
                                 y3="-3.667091"
                                 z3="0.007473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.764886"
                                 y3="-1.393704"
                                 z3="-0.016668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.808405"
                                 y3="2.840625"
                                 z3="-0.005731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.524448"
                                 y3="1.001594"
                                 z3="-0.008425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.67865"
                                 y3="-3.029908"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.240755"
                                 y3="-1.341356"
                                 z3="0.013045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.356704"
                                 y3="2.452924"
                                 z3="1.893555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.17689999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 1.869343 0.000000 1.633758 2.833948 0.000000 1.618956 2.800587 2.764497 0.000000 3.144293 4.096373 2.690329 4.574535 0.000000 2.842052 3.385091 4.191609 3.370791 3.814259 0.000000 1.859467 2.809154 2.877484 2.943703 2.489119 1.445975 0.000000 4.181546 4.643733 5.346880 4.782637 4.273203 1.450447 2.471015 0.000000 2.825533 3.734327 3.127474 4.128341 1.374967 2.531263 1.424053 2.900436 0.000000 4.667763 5.243988 5.462091 5.568971 3.695764 2.488508 2.808445 1.435744 2.470928 0.000000 3.178483 3.437367 4.767558 3.095553 5.042492 1.433352 2.554723 2.469722 3.863039 3.781942 0.000000 4.159683 4.891358 4.573228 5.318712 2.421339 2.873674 2.441647 2.462733 1.448858 1.380845 4.305502 0.000000 5.334858 5.618913 6.644044 5.667161 5.701209 2.493746 3.787816 1.428794 4.329078 2.491319 2.834580 3.762362 0.000000 4.575717 4.661214 6.166773 4.336891 6.265403 2.462314 3.817258 2.826442 4.992526 4.262144 1.399761 5.124631 2.434220 0.000000 5.504416 5.637529 6.997435 5.499252 6.557663 2.873022 4.316584 2.458643 5.196512 3.771140 2.463013 4.920854 1.397007 1.425466 0.000000 5.763969 6.281788 6.521133 6.633517 4.566335 3.474853 3.904634 2.182552 3.460790 1.096208 4.649736 2.145662 2.703815 4.883764 4.096568 0.000000 2.737079 2.947663 4.363219 2.293640 5.226846 2.195421 2.822882 3.468410 4.241290 4.676565 1.092048 4.975369 3.926188 2.154060 3.443510 5.619414 0.000000 5.009548 5.740201 5.141083 6.246592 2.614539 3.969626 3.428618 3.458292 2.184593 2.157539 5.401489 1.096012 4.647555 6.192827 5.892414 2.482536 6.056803 0.000000 6.307141 6.591661 7.522716 6.714922 6.275005 3.477825 4.646869 2.176800 4.939194 2.701588 3.930906 4.079421 1.096425 3.436668 2.170710 2.449582 5.022582 4.776824 0.000000 5.155391 5.108155 6.781799 4.640698 7.189901 3.449038 4.706683 3.921909 5.968725 5.357608 2.157080 6.195800 3.424192 1.095468 2.184243 5.961868 2.464880 7.271729 4.341027 0.000000 6.561881 6.618326 8.076455 6.456640 7.631241 3.967615 5.411238 3.454111 6.264046 4.659016 3.449187 5.892530 2.170129 2.190537 1.094686 4.799214 4.336945 6.812119 2.512858 2.515322 0.000000 4.159763 5.031735 3.573682 5.574385 1.016806 4.604046 3.388394 4.817229 2.072916 3.962467 5.913164 2.585280 6.218016 7.065292 7.210193 4.650567 6.181747 2.331534 6.648328 8.035771 8.254732 0.000000 2.703949 3.725750 1.807265 4.123080 1.030698 4.166448 2.728335 4.904166 2.088482 4.547746 5.202737 3.364211 6.321685 6.526243 7.019080 5.488950 5.169784 3.643428 7.005900 7.354023 8.110996 1.779961 0.000000 2.360030 1.002364 3.100335 2.880842 4.856890 4.240964 3.687815 5.561543 4.632235 6.220231 4.070385 5.852213 6.471870 5.241370 6.349716 7.266005 3.360456 6.685821 7.477925 5.516879 7.285200 5.794669 4.326017 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H9NO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.846916"
                                 y3="-0.801867"
                                 z3="-0.135896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.735721"
                                 y3="-1.402994"
                                 z3="1.630662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.262478"
                                 y3="-0.003645"
                                 z3="-0.303788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.636135"
                                 y3="-2.100075"
                                 z3="-1.079955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.968241"
                                 y3="2.338016"
                                 z3="-0.021926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.919194"
                                 y3="-0.153975"
                                 z3="-0.057596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.420345"
                                 y3="0.389782"
                                 z3="-0.086046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.016008"
                                 y3="0.793475"
                                 z3="-0.001609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.710412"
                                 y3="1.782697"
                                 z3="-0.026236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.724495"
                                 y3="2.198889"
                                 z3="0.032929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.241681"
                                 y3="-1.550386"
                                 z3="-0.080726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.428965"
                                 y3="2.676536"
                                 z3="0.019157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.365198"
                                 y3="0.324126"
                                 z3="0.027581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.574508"
                                 y3="-1.976841"
                                 z3="-0.048489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.650393"
                                 y3="-1.043278"
                                 z3="0.005205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.561735"
                                 y3="2.905426"
                                 z3="0.071737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.446173"
                                 y3="-2.296304"
                                 z3="-0.138535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.228716"
                                 y3="3.753669"
                                 z3="0.049614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.174994"
                                 y3="1.062101"
                                 z3="0.069651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.79177"
                                 y3="-3.050393"
                                 z3="-0.066732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.685765"
                                 y3="-1.397955"
                                 z3="0.028557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.06719"
                                 y3="3.349455"
                                 z3="0.011185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.797368"
                                 y3="1.729026"
                                 z3="-0.085313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.359702"
                                 y3="-2.183706"
                                 z3="1.707284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 9 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.17689999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H9NO3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)15(12,13)14/h1-6,12H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,13,11,10,12,8,6,9,7,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s7;s8;s6;s9s10;s8;s11;s13s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8328223 0.4758585 0.3290399</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= 6328 NPrTT= 32219 LenC2= 5832 LenP2D= 19509.</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= 176 RedAO= T EigKep= 2.92D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24.</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">-1063.29267965404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.95631980040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.336359853634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.07313964974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116819849341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1062.66825855312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.404881096623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.73527309137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.067014538247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.69880712902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036465962346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.87721754935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178410420325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.88612490314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008907353792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.88940518740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003280284256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89003749184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000632304447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89008304951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045557667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89008849165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005442136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020830438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000119812733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020713763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001166750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020847789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001340265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020849857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020859766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020860638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020860736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020860748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020860746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1063.89020860745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1063.89020861</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.059669051463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.695912893542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.474380703222e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200130.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113926 IEndB=      113926 NGot=   939524096 MDV=   818096495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096495 LenY=   818065078</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=  15576 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523676 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=124093500.</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= 15576 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 6.36D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 1.91D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.06D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 6.99D-04 2.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 2.19D-07 5.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 3.04D-11 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 8.33D-15 9.97D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.73D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 368 with 75 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 157.90 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">210.264 -18.968 187.432 0.946 1.035 76.012</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">464.393 -89.352 463.238 10.221 17.035 166.086</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">PT1223.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T11:40:49.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-88.32271 -18.79867 -18.78468 -18.78375 -14.02885 -9.99623 -9.96637 -9.94825 -9.93512 -9.93345 -9.93340 -9.91930 -9.91696 -9.91486 -9.91217 -7.91273 -5.93236 -5.93120 -5.93012 -1.00289 -0.91470 -0.90049 -0.87212 -0.81047 -0.75794 -0.73882 -0.68600 -0.68307 -0.64291 -0.58900 -0.57866 -0.55364 -0.50797 -0.49665 -0.49054 -0.47432 -0.45523 -0.44678 -0.42617 -0.41748 -0.40109 -0.39173 -0.38414 -0.38018 -0.36854 -0.35824 -0.33644 -0.32436 -0.31824 -0.28542 -0.28382 -0.27359 -0.26842 -0.26269 -0.25610 -0.24666 -0.22258 -0.19906</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.11909 -0.09285 -0.06107 -0.05172 -0.02130 -0.01278 0.00893 0.03882 0.05166 0.05547 0.09378 0.10206 0.11966 0.11996 0.12593 0.14413 0.15414 0.16432 0.17949 0.19602 0.20981 0.22177 0.22642 0.23898 0.25024 0.25569 0.27225 0.28454 0.30026 0.31194 0.31961 0.33304 0.33730 0.34286 0.34909 0.35275 0.36001 0.37201 0.37809 0.38111 0.39013 0.39469 0.40032 0.40369 0.41114 0.41980 0.43489 0.43957 0.45844 0.47011 0.48162 0.50795 0.52939 0.54780 0.54918 0.56070 0.56673 0.58702 0.60197 0.60542 0.62225 0.63637 0.64615 0.67878 0.69394 0.70759 0.73881 0.74971 0.77482 0.78202 0.79686 0.80720 0.83136 0.84416 0.85813 0.87033 0.90644 0.92529 0.94527 0.95212 0.97794 0.98790 1.00970 1.01840 1.04826 1.09406 1.11483 1.15377 1.16341 1.18735 1.20917 1.25784 1.27159 1.34741 1.37425 1.42115 1.44319 1.47762 1.60967 5.02404 5.06572 5.10764 7.34936 22.24067 22.45884 22.54547 22.56798 22.59100 22.65783 22.67604 22.71223 22.74911 22.77562 31.48387 41.35705 41.41245 41.46167 191.58648</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S O O O N C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.952501 -0.556102 -0.543471 -0.497375 -0.689467 0.436194 -0.449712 0.434434 0.541507 -0.447315 -0.360246 -0.428299 -0.427279 -0.248851 -0.249365 0.243193 0.275372 0.229864 0.245176 0.232377 0.233852 0.316112 0.379414 0.377485</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.952501 -0.178617 -0.543471 -0.497375 0.006059 0.436194 -0.449712 0.434434 0.541507 -0.204122 -0.084874 -0.198435 -0.182103 -0.016474 -0.015512</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.01223247e+00 1.40680844e+00 4.87067643e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.10263740e+02 -1.89675390e+01 1.87431985e+02 9.45640606e-01 1.03493962e+00 7.60122299e+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">0.0011 0.0023 0.0028 1.5314 5.7880 11.7134 43.0115 70.5351 118.3007</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">42.9942 70.5140 118.2980 150.5162 175.0609 181.6868 222.1655 254.2686 273.9402 296.0184 314.5159 340.5883 347.4874 407.8397 422.5294 437.4934 465.5750 496.8977 515.1627 524.5211 541.7725 552.4553 633.8711 664.3530 730.9191 754.8632 760.1185 786.7963 792.5155 812.7094 826.1529 878.3264 901.0693 929.3925 953.5816 969.3405 981.1114 992.2886 1038.9584 1042.1897 1099.3435 1127.0701 1170.9934 1183.7002 1237.0380 1271.3928 1323.2594 1359.9908 1395.8157 1415.9289 1438.3257 1491.7677 1511.4859 1562.2925 1612.2979 1627.7549 1649.7570 3125.2277 3127.0011 3140.7917 3150.3538 3163.4529 3181.2371 3336.3257 3468.4780 3639.7822</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">7.8726 5.0226 4.8361 5.5560 2.1319 7.3223 5.1540 2.2843 9.8339 6.1969 4.6360 5.9636 5.0531 3.2481 6.4922 7.7816 1.1459 5.4000 4.5516 4.5171 3.2202 6.6269 6.8035 2.8694 6.1529 1.1795 1.3114 6.0256 3.0579 9.2536 1.5312 1.7510 5.7855 9.1989 1.3810 3.8064 1.4230 1.3602 1.3529 1.8364 1.9532 1.7155 1.1437 1.1387 1.8784 1.7987 2.5403 1.8358 5.2038 2.8782 2.8278 3.0613 4.0393 6.2475 3.2454 1.8885 3.0857 1.0874 1.0867 1.0899 1.0983 1.0971 1.0962 1.0617 1.0660 1.0902</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0086 0.0147 0.0399 0.0742 0.0385 0.1424 0.1499 0.0870 0.4348 0.3199 0.2702 0.4076 0.3595 0.3183 0.6829 0.8775 0.1463 0.7856 0.7117 0.7322 0.5569 1.1917 1.6106 0.7462 1.9367 0.3960 0.4464 2.1977 1.1316 3.6011 0.6158 0.7959 2.7676 4.6815 0.7399 2.1072 0.8070 0.7891 0.8604 1.1752 1.3908 1.2840 0.9240 0.9400 1.6935 1.7130 2.6207 2.0006 5.9734 3.3998 3.4468 4.0138 5.4371 8.9842 4.9706 2.9482 4.9481 6.2575 6.2605 6.3345 6.4220 6.4686 6.5360 6.9628 7.5556 8.5092</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.5040 0.5487 3.9953 7.2836 24.2438 3.7060 0.9829 41.1119 3.0507 19.2908 28.9891 9.9770 2.0327 4.1577 21.1824 40.6806 86.1473 56.2605 74.5987 10.7205 3.1794 73.5264 10.9443 8.1546 1.7985 145.1427 43.9316 10.3130 26.3997 66.4906 81.1648 5.0413 1.0064 81.9152 2.6013 7.1477 1.7174 0.1552 53.1565 28.1233 4.7521 7.5800 14.6526 1.0735 17.0279 6.9127 18.9983 24.1272 19.7212 8.5068 23.1318 7.1289 62.3170 30.9254 8.5656 22.4276 384.9755 1.2533 5.0119 12.3459 22.7571 23.5104 8.2895 134.0301 39.3742 74.9726</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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</module>
