<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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="-2.0197"
                        y3="1.4796"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.8418"
                        y3="-1.0935"
                        z3="0.0000"/>
                  <atom elementType="C" id="a3" x3="1.9628" y3="0.6557" z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8817"
                        y3="-0.7325"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4381"
                        y3="0.7930"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5449"
                        y3="-0.6011"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a7" x3="0.8074" y3="1.4413" z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6383"
                        y3="-1.3713"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6918"
                        y3="-0.0933"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.2910"
                        y3="1.3420"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1179"
                        y3="-1.5722"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1628"
                        y3="-0.2478"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.8621"
                        y3="2.5261"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.5672"
                        y3="-2.4557"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.1848"
                        y3="2.4326"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.8638"
                        y3="1.0747"
                        z3="0.8940"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8636"
                        y3="1.0749"
                        z3="-0.8941"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.7185"
                        y3="-1.3752"
                        z3="-0.8939"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.7184"
                        y3="-1.3754"
                        z3="0.8940"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8822"
                        y3="-2.6422"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.6064"
                        y3="0.2112"
                        z3="0.8897"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.6066"
                        y3="0.2110"
                        z3="-0.8893"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.4378"
                        y3="-1.3076"
                        z3="0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.17869999999994</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/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8683.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=000079765.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">000079765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 9 6 9 4 7 10 8 11 6 7 8 13 14 12 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7242 1.7105 1.3872 1.3126 1.3906 1.3972 1.495 1.3979 1.4944 1.3982 1.4041 1.4118 1.0862 1.0867 1.4791 1.0958 1.0949 1.0948 1.0948 1.0948 1.0957 1.0948 1.0948 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 6 4 4 7 3 3 8 1 1 6 2 2 5 3 3 5 4 4 6 1 1 2 3 3 3 15 15 16 4 4 4 18 18 19 9 9 9 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 9 7 10 10 8 11 11 6 7 7 5 8 8 5 13 13 6 14 14 2 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">89.6705 109.5684 120.8698 120.6695 118.4607 120.5354 120.8432 118.6214 109.0857 129.0359 121.8784 115.1713 126.1475 118.6812 118.2891 121.3266 120.3842 119.7461 120.9432 119.3107 116.5041 119.1328 124.3631 111.7643 110.6496 110.6529 107.0745 107.0726 109.4903 110.6523 110.6541 111.7639 109.4809 107.0777 107.075 111.0557 111.0546 110.5423 108.6719 107.6957 107.6912</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 9 5 5 9 9 6 6 7 7 10 10 4 4 10 10 4 4 4 7 7 7 3 3 11 11 3 3 3 8 8 8 1 1 7 7 1 1 6 6 2 2 5 5 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 5 9 9 6 6 9 9 4 4 4 4 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">6 7 2 12 5 8 1 12 8 11 8 11 5 13 5 13 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 2 8 2 8 3 13 3 13 4 14 4 14 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">0.0033 -179.9914 -0.0017 179.993 0.0034 179.9985 -0.0006 -179.995 -0.0049 179.9952 -179.9908 0.0094 0.0048 -179.9952 179.991 -0.0091 -179.9999 -60.7698 60.7701 0.0139 119.244 -119.216 0.0 179.9987 179.9999 -0.0015 -60.7634 60.7673 -179.9992 119.2368 -119.2325 0.001 -0.0046 180.0 179.9906 -0.0048 179.9942 -0.0057 0.0001 -179.9999 -179.9902 0.0112 0.0047 -179.994 -60.519 60.5316 -179.9968 119.4752 -119.4742 -0.0026</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 24155 LenC2= 4522 LenP2D= 15451.</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= 150 RedAO= T EigKep= 3.57D-04 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 6 out of a maximum of 125</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="63">0.00832 0.00840 0.01043 0.01501 0.01612 0.01640 0.01826 0.01917 0.02010 0.02027 0.02057 0.02080 0.02170 0.02261 0.07090 0.07157 0.07180 0.07195 0.07330 0.07588 0.09305 0.14986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16098 0.16129 0.16274 0.20746 0.23260 0.24085 0.25004 0.25023 0.25140 0.25258 0.27097 0.30501 0.32941 0.33700 0.34161 0.34212 0.34252 0.34257 0.34260 0.34261 0.34264 0.34265 0.34862 0.35218 0.35418 0.36033 0.40788 0.41374 0.45003 0.45354 0.46453 0.48390 0.50419 0.65929</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.75442136D-06.</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">0.00088051 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.42680 3.54151 2.66937 2.48099 2.71620 2.67566 2.86830 2.66513 2.86909 2.70121 2.65880 2.67047 2.06868 2.06861 2.83174 2.08415 2.09220 2.09220 2.09203 2.09203 2.08395 2.08865 2.08865 2.08150 1.51614 1.96785 2.09482 2.10094 2.08743 2.09005 2.09874 2.09440 1.92530 2.24626 2.11163 2.01483 2.18603 2.08232 2.08539 2.08576 2.11204 2.10217 2.10935 2.07167 2.00066 2.08122 2.20131 1.94328 1.94737 1.94737 1.88094 1.88094 1.86003 1.94768 1.94768 1.94105 1.86178 1.88093 1.88093 1.94314 1.94314 1.90150 1.87571 1.89971 1.89971 0.00001 -3.14159 -0.00002 3.14159 0.00000 3.14159 0.00002 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14157 -1.03924 1.03928 0.00002 2.10235 -2.10231 0.00000 -3.14159 3.14159 0.00000 -1.04056 1.04061 -3.14157 2.10104 -2.10098 0.00003 -0.00001 3.14159 3.14159 0.00000 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -1.04633 1.04638 -3.14157 2.09527 -2.09520 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">-0.00066 0.00000 -0.00002 0.00024 0.00013 0.00002 0.00017 0.00008 0.00016 0.00042 0.00016 0.00000 0.00003 0.00002 -0.00002 0.00006 0.00002 0.00002 0.00002 0.00002 0.00006 0.00004 0.00004 0.00006 0.00012 -0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00012 0.00003 -0.00015 -0.00014 0.00008 0.00007 0.00005 0.00003 -0.00007 -0.00002 0.00000 0.00002 -0.00007 -0.00008 0.00015 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00229 -0.00006 -0.00008 -0.00001 -0.00057 -0.00016 0.00012 0.00008 0.00007 0.00018 0.00038 0.00005 -0.00004 -0.00007 -0.00017 0.00017 -0.00007 -0.00007 -0.00007 -0.00007 0.00017 0.00001 0.00001 0.00010 0.00064 0.00051 0.00017 -0.00009 -0.00008 0.00016 0.00000 -0.00016 0.00023 -0.00002 -0.00020 -0.00047 0.00038 0.00009 -0.00005 0.00043 -0.00038 -0.00016 0.00008 0.00008 -0.00091 -0.00060 0.00152 -0.00016 0.00003 0.00003 -0.00021 -0.00020 0.00052 0.00006 0.00006 -0.00013 0.00045 -0.00021 -0.00021 -0.00001 -0.00001 0.00076 0.00028 -0.00053 -0.00053 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00035 0.00035 -0.00001 -0.00035 0.00034 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00032 0.00000 -0.00033 0.00032 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00018 0.00016 -0.00001 -0.00017 0.00018 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00107 0.00044 -0.00015 0.00011 0.00055 0.00009 0.00038 0.00005 0.00037 0.00082 0.00011 -0.00007 0.00009 0.00008 -0.00016 -0.00001 0.00005 0.00005 0.00007 0.00007 -0.00001 0.00006 0.00006 0.00009 -0.00028 -0.00030 0.00000 0.00008 -0.00008 -0.00010 0.00020 -0.00010 0.00052 0.00004 -0.00055 -0.00029 -0.00006 0.00035 0.00031 -0.00005 -0.00026 -0.00002 -0.00006 0.00008 0.00036 -0.00020 -0.00015 -0.00001 0.00004 0.00004 0.00005 0.00005 -0.00019 0.00007 0.00007 -0.00001 -0.00021 0.00003 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00002 0.00006 0.00002 0.00002 0.00003 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00008 -0.00010 0.00000 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00008 -0.00009 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">-0.00336 0.00038 -0.00023 0.00010 -0.00003 -0.00007 0.00051 0.00013 0.00044 0.00100 0.00049 -0.00002 0.00005 0.00001 -0.00033 0.00017 -0.00002 -0.00002 0.00000 0.00000 0.00016 0.00007 0.00007 0.00019 0.00036 0.00021 0.00017 -0.00001 -0.00017 0.00006 0.00020 -0.00026 0.00074 0.00001 -0.00076 -0.00076 0.00032 0.00045 0.00026 0.00038 -0.00064 -0.00018 0.00003 0.00016 -0.00056 -0.00081 0.00136 -0.00016 0.00007 0.00007 -0.00015 -0.00015 0.00033 0.00013 0.00013 -0.00013 0.00024 -0.00018 -0.00018 -0.00001 -0.00001 0.00079 0.00030 -0.00056 -0.00056 -0.00003 -0.00001 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00026 0.00025 0.00000 -0.00026 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00023 -0.00001 -0.00024 0.00023 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00020 0.00001 -0.00021 0.00017 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.42344 3.54189 2.66914 2.48109 2.71617 2.67559 2.86881 2.66526 2.86954 2.70221 2.65929 2.67044 2.06873 2.06862 2.83141 2.08431 2.09217 2.09217 2.09203 2.09203 2.08410 2.08872 2.08872 2.08169 1.51650 1.96806 2.09499 2.10093 2.08726 2.09010 2.09894 2.09414 1.92604 2.24628 2.11087 2.01407 2.18635 2.08277 2.08565 2.08613 2.11140 2.10199 2.10937 2.07182 2.00010 2.08041 2.20267 1.94311 1.94744 1.94744 1.88079 1.88079 1.86035 1.94781 1.94781 1.94092 1.86202 1.88075 1.88075 1.94313 1.94313 1.90228 1.87601 1.89916 1.89915 -0.00002 3.14158 0.00003 -3.14158 0.00001 -3.14158 -0.00003 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -3.14158 -1.03950 1.03953 0.00002 2.10209 -2.10206 0.00000 3.14159 3.14159 0.00000 -1.04080 1.04084 -3.14157 2.10079 -2.10075 0.00002 0.00001 -3.14158 -3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -1.04651 1.04658 -3.14156 2.09507 -2.09503 0.00002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000658 0.000090 0.004028 0.000880</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">-1.780558e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 9 6 9 4 7 10 8 11 6 7 8 13 14 12 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8134 1.8741 1.4126 1.3129 1.4374 1.4159 1.5178 1.4103 1.5183 1.4294 1.407 1.4131 1.0947 1.0947 1.4985 1.1029 1.1071 1.1071 1.1071 1.1071 1.1028 1.1053 1.1053 1.1015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0007|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 6 4 4 7 3 3 8 1 1 6 2 2 5 3 3 5 4 4 6 1 1 2 3 3 3 15 15 16 4 4 4 18 18 19 9 9 9 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">9 9 7 10 10 8 11 11 6 7 7 5 8 8 5 13 13 6 14 14 2 12 12 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">86.8684 112.7496 120.0242 120.375 119.6008 119.7509 120.2489 120.0003 110.3113 128.7014 120.9873 115.4414 125.2504 119.3082 119.4841 119.505 121.0109 120.4453 120.8568 118.6979 114.6294 119.245 126.1257 111.3416 111.576 111.5759 107.7699 107.7697 106.5717 111.5939 111.5939 111.2142 106.6723 107.7693 107.7692 111.3339 111.3339 108.9477 107.47 108.8454 108.8454</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">9 9 5 5 9 9 6 6 7 7 10 10 4 4 10 10 4 4 4 7 7 7 3 3 11 11 3 3 3 8 8 8 1 1 7 7 1 1 6 6 2 2 5 5 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 5 9 9 6 6 9 9 4 4 4 4 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">6 7 2 12 5 8 1 12 8 11 8 11 5 13 5 13 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 2 8 2 8 3 13 3 13 4 14 4 14 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">0.0007 180.0004 -0.0009 -180.0002 -0.0003 -180.0004 0.0009 180.0001 0.0 -179.9999 -180.0 0.0001 -0.0001 180.0 179.9999 0.0 -179.9988 -59.544 59.5465 0.0012 120.456 -120.4535 0.0 180.0 179.9999 -0.0001 -59.6197 59.6227 -179.9985 120.3805 -120.3772 0.0016 -0.0005 -180.0003 -180.0001 0.0 180.0005 0.0004 0.0001 -180.0 180.0001 0.0001 0.0 -180.0 -59.9505 59.953 -179.9988 120.0503 -120.0462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.0197"
                                 y3="1.4796"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.8418"
                                 y3="-1.0935"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.9628" y3="0.6557" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8817"
                                 y3="-0.7325"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4381"
                                 y3="0.7930"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5449"
                                 y3="-0.6011"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.8074" y3="1.4413" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6383"
                                 y3="-1.3713"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6918"
                                 y3="-0.0933"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.2910"
                                 y3="1.3420"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.1179"
                                 y3="-1.5722"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1628"
                                 y3="-0.2478"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.8621"
                                 y3="2.5261"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.5672"
                                 y3="-2.4557"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.1848"
                                 y3="2.4326"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.8638"
                                 y3="1.0747"
                                 z3="0.8940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.8636"
                                 y3="1.0749"
                                 z3="-0.8941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.7185"
                                 y3="-1.3752"
                                 z3="-0.8939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.7184"
                                 y3="-1.3754"
                                 z3="0.8940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8822"
                                 y3="-2.6422"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.6064"
                                 y3="0.2112"
                                 z3="0.8897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.6066"
                                 y3="0.2110"
                                 z3="-0.8893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.4378"
                                 y3="-1.3076"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.17869999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0950483 0.5220582 0.4212745</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.90960 -9.90740 -9.90696 -9.89905 -9.89841 -9.88917 -9.88699 -7.72044 -5.74165 -5.73690 -5.73161 -0.90837 -0.79105 -0.75547 -0.72046 -0.69438 -0.66881 -0.62954 -0.60146 -0.55117 -0.52517 -0.50529 -0.44941 -0.43488 -0.41091 -0.40815 -0.39541 -0.39255 -0.37613 -0.36177 -0.35782 -0.35043 -0.34524 -0.34219 -0.32941 -0.30792 -0.29862 -0.28627 -0.26981 -0.22067 -0.20827 -0.20250</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.05433 -0.02897 0.00649 0.01230 0.07945 0.08763 0.11057 0.11354 0.11452 0.11851 0.13443 0.14170 0.15145 0.15172 0.16728 0.17000 0.17657 0.18501 0.18508 0.20042 0.20736 0.23436 0.23579 0.24569 0.25270 0.25430 0.27492 0.28494 0.28869 0.28939 0.32389 0.34335 0.34392 0.34884 0.36463 0.37381 0.38005 0.39231 0.39802 0.40371 0.40585 0.41541 0.42640 0.43818 0.44749 0.46382 0.47027 0.48997 0.50088 0.51468 0.53552 0.54174 0.54752 0.58406 0.59135 0.63341 0.63656 0.66082 0.66311 0.70190 0.73513 0.74196 0.75749 0.86168 0.87160 0.87416 0.90976 0.92500 0.94967 1.00075 1.01288 1.02489 1.03631 1.06222 1.06938 1.07434 1.11451 1.12575 1.12821 1.17333 1.21558 1.22526 1.28746 1.32856 1.37144 1.40968 1.45509 5.09063 5.13773 5.25137 7.51729 22.31182 22.46233 22.53713 22.61423 22.62988 22.63967 22.65893 22.71607 22.71724 22.82746 31.55161 191.80281</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-88.11376 -13.99528 -9.95780 -9.92886 -9.92852 -9.90960 -9.90740 -9.90696 -9.89905 -9.89841 -9.88917 -9.88699 -7.72044 -5.74165 -5.73690 -5.73161 -0.90837 -0.79105 -0.75547 -0.72046 -0.69438 -0.66881 -0.62954 -0.60146 -0.55117 -0.52517 -0.50529 -0.44941 -0.43488 -0.41091 -0.40815 -0.39541 -0.39255 -0.37613 -0.36177 -0.35782 -0.35043 -0.34524 -0.34219 -0.32941 -0.30792 -0.29862 -0.28627 -0.26981 -0.22067 -0.20827 -0.20250 -0.05433 -0.02897 0.00649 0.01230 0.07945 0.08763 0.11057 0.11354 0.11452 0.11851 0.13443 0.14170 0.15145 0.15172 0.16728 0.17000 0.17657 0.18501 0.18508 0.20042 0.20736 0.23436 0.23579 0.24569 0.25270 0.25430 0.27492 0.28494 0.28869 0.28939 0.32389 0.34335 0.34392 0.34884 0.36463 0.37381 0.38005 0.39231 0.39802 0.40371 0.40585 0.41541 0.42640 0.43818 0.44749 0.46382 0.47027 0.48997 0.50088 0.51468 0.53552 0.54174 0.54752 0.58406 0.59135 0.63341 0.63656 0.66082 0.66311 0.70190 0.73513 0.74196 0.75749 0.86168 0.87160 0.87416 0.90976 0.92500 0.94967 1.00075 1.01288 1.02489 1.03631 1.06222 1.06938 1.07434 1.11451 1.12575 1.12821 1.17333 1.21558 1.22526 1.28746 1.32856 1.37144 1.40968 1.45509 5.09063 5.13773 5.25137 7.51729 22.31182 22.46233 22.53713 22.61423 22.62988 22.63967 22.65893 22.71607 22.71724 22.82746 31.55161 191.80281</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="150">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="150">0.74101 1.22738 0.97732 1.00682 1.08428 0.83262 1.79285 1.79970 1.80666 0.21083 0.20930 0.20905 0.64064 0.73301 0.81223 0.27822 0.46124 0.82993 1.15975 0.83028 0.88972 0.73304 0.93691 1.12260 0.87644 -0.05647 0.23298 0.27523 1.17433 0.81389 0.75691 0.36610 0.91291 0.92528 0.77731 -0.06928 -0.23569 0.20367 1.17433 0.81390 0.75608 0.36075 0.91884 0.92034 0.77790 -0.07908 -0.23557 0.21123 1.17426 0.81381 0.74316 0.67096 0.89781 0.91858 0.84605 0.06006 0.04314 0.28985 1.17430 0.81389 0.76839 0.29035 0.89419 0.90543 0.82808 -0.05684 -0.17724 0.20255 1.17432 0.81400 0.74699 0.54208 0.90544 0.94464 0.79040 0.14279 0.22097 0.23273 1.17434 0.81396 0.75096 0.55581 0.91643 0.94596 0.77008 0.15513 0.24836 0.24047 1.17439 0.81398 0.77967 0.45706 0.94946 0.84848 0.80551 -0.02895 0.10638 0.27624 1.17414 0.81427 0.72429 0.72142 0.90193 0.92508 0.92860 0.17426 0.23218 0.22605 1.17415 0.81427 0.72437 0.72087 0.90814 0.91954 0.92781 0.18470 0.22253 0.22275 1.17413 0.81432 0.72562 0.69172 0.86947 0.95766 0.93630 0.13957 0.24570 0.18264 0.51967 0.22691 0.51766 0.21873 0.51587 0.24926 0.51283 0.25929 0.51285 0.25922 0.51306 0.26078 0.51306 0.26077 0.51533 0.24610 0.50997 0.24938 0.50997 0.24938 0.50757 0.22732</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0438 1.1692 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5674</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.1599 -77.6021 -80.4684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0130 -0.0007 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.2502 -3.1920 -6.0583 -2.0130 -0.0007 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.4626 -25.7420 0.0034 25.9333 -7.6111 0.0020 10.1798 -9.9157 0.0003 -0.0015</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2539.3077 -712.3217 -107.7696 62.3583 0.0014 60.8270 0.0051 0.0053 0.0022 -596.1307 -461.3596 -152.5300 -0.0026 0.0006 17.0022</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="-2.077495"
                                 y3="1.623826"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.870934"
                                 y3="-1.067637"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.998457"
                                 y3="0.685888"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.893812"
                                 y3="-0.747648"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.433771"
                                 y3="0.857973"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.550168"
                                 y3="-0.566699"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.827383"
                                 y3="1.481728"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.621676"
                                 y3="-1.356492"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.775001"
                                 y3="-0.115622"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.360353"
                                 y3="1.356021"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.146189"
                                 y3="-1.605936"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.261029"
                                 y3="-0.308479"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.916973"
                                 y3="2.572756"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.520922"
                                 y3="-2.446508"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.266947"
                                 y3="2.454942"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.95608"
                                 y3="1.067515"
                                 z3="0.887465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.956028"
                                 y3="1.067572"
                                 z3="-0.887568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.77654"
                                 y3="-1.406829"
                                 z3="-0.888075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.776544"
                                 y3="-1.406889"
                                 z3="0.887976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.894187"
                                 y3="-2.679534"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.726114"
                                 y3="0.151015"
                                 z3="0.89128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.726147"
                                 y3="0.150981"
                                 z3="-0.89105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.481631"
                                 y3="-1.387644"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.17869999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.699378 0.000000 4.182476 4.248180 0.000000 4.625490 3.778320 1.437350 0.000000 1.813383 2.402792 2.438308 2.827659 0.000000 2.670417 1.412572 2.839800 2.450669 1.429419 0.000000 2.908351 3.712166 1.415901 2.471312 1.406976 2.468542 0.000000 4.020923 2.509291 2.463096 1.410326 2.453125 1.413150 2.845665 0.000000 1.874085 1.312886 4.840280 4.711397 2.535595 2.270099 3.940647 3.616237 0.000000 5.444438 5.765456 1.517840 2.564404 3.826674 4.357640 2.536087 3.854618 6.309382 0.000000 6.141517 5.045918 2.563152 1.518258 4.345913 3.839670 3.861416 2.536806 6.105860 2.969690 0.000000 2.915755 2.507763 6.337975 6.170489 4.001064 3.719834 5.394143 4.993910 1.498491 7.801027 7.519991 0.000000 3.141226 4.585289 2.174828 3.461111 2.182886 3.465354 1.094700 3.940328 4.567060 2.729569 4.736124 5.925640 0.000000 4.829016 2.760844 3.463382 2.184251 3.439627 2.163543 3.940172 1.094663 4.036848 4.745692 2.756553 5.238151 5.034865 0.000000 5.408679 6.229476 2.176837 3.484549 4.030586 4.868334 2.626522 4.639449 6.566043 1.102883 4.062673 8.019159 2.352925 5.618261 0.000000 6.123804 6.269009 2.183011 2.887110 4.483551 4.874883 3.278394 4.216831 6.891641 1.107143 2.931034 8.378642 3.505631 4.993625 1.785338 0.000000 6.123784 6.269008 2.183010 2.887126 4.483539 4.874882 3.278379 4.216842 6.891635 1.107143 2.931069 8.378636 3.505607 4.993642 1.785337 1.775033 0.000000 6.651571 5.726934 2.886124 2.183535 4.862592 4.496104 4.222560 3.277860 6.736374 2.931755 1.107053 8.160746 4.980258 3.531095 3.995204 3.050763 2.480902 0.000000 6.651570 5.726912 2.886144 2.183535 4.862590 4.496089 4.222572 3.277841 6.736354 2.931797 1.107053 8.160722 4.980277 3.531064 3.995236 2.480909 3.050857 1.776051 0.000000 6.575449 5.030367 3.482585 2.175531 4.856878 4.040750 4.646265 2.629591 6.222004 4.062391 1.102777 7.537839 5.612123 2.384678 5.147989 3.994465 3.994487 1.785173 1.785172 0.000000 3.158894 3.229778 6.804435 6.739839 4.440530 4.329893 5.779833 5.627240 2.161521 8.224197 8.115079 1.105267 6.205124 5.922240 8.366090 8.730435 8.909769 8.825425 8.644205 8.177747 0.000000 3.158913 3.229756 6.804439 6.739831 4.440538 4.329882 5.779845 5.627224 2.161520 8.224204 8.115067 1.105267 6.205146 5.922215 8.366109 8.909783 8.730425 8.644216 8.825398 8.177721 1.782331 0.000000 3.853418 2.630237 6.803755 6.407485 4.629035 4.016261 6.034810 5.103402 2.128527 8.308093 7.630943 1.101482 6.695498 5.113388 8.649042 8.832334 8.832339 8.305823 8.305786 7.488102 1.794819 1.794819 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9593504 0.5015340 0.4023582</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 4851 NPrTT= 24155 LenC2= 4501 LenP2D= 15294.</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= 150 RedAO= T EigKep= 4.17D-04 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-839.485689552748</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.458398003343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.027291549405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.689063235416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.230665232074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.727078355262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038015119846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.789287782815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062209427553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.791707125064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002419342249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792242630697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000535505633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792292496851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049866154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792295325813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002828963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424286818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128961005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424385963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424418477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424510050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424522182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424522967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424522998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.792424522989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-839.792424523</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.375022271546e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.481150713027e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.049376249148e+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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   939524096 MDV=   875302726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302726 LenY=   875279785</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.10681971e-01 4.60013834e-01 -1.27934886e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014006208 0.074393247 -0.000002362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004269585 -0.018053602 -0.000005853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002939527 0.031157168 -0.000019877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006995663 -0.031546940 0.000002986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031471250 0.011857804 0.000003397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019933560 -0.024553623 0.000004482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012000598 -0.000475286 0.000000701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007861276 0.000276857 -0.000000443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028506033 -0.040222132 0.000008676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003149410 0.005998440 0.000047596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003092973 -0.005969424 -0.000004814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008710563 -0.005576686 -0.000005735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002287689 0.005353843 0.000000265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000935286 -0.004959231 0.000002460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001237705 0.004775108 0.000003393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007740727 -0.002572095 0.003417433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007760403 -0.002589055 -0.003457993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007984490 0.001591559 -0.003521306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007986266 0.001596765 0.003527653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001990164 -0.004426496 -0.000003148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004586148 0.004199078 0.004367303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004589410 0.004203594 -0.004368816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001342344 -0.004458892 0.000004001</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074393247</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014051244</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">-839.810736254709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810749563010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013308301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810744221157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005341853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752138162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007917005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752361795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000223634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752373913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752378403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752378584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752378586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810752378590</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">-839.810752379</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">8.364911451371e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.444494857358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031728813368e+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=65942771.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87896 IEndB=       87896 NGot=   939524096 MDV=   875302726</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302726 LenY=   875279785</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=  11325 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="150">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-88.109333 -14.006056 -9.971967 -9.938414 -9.938005 -9.919002 -9.916060 -9.911889 -9.908444 -9.905008 -9.895970 -9.893885 -7.710651 -5.732369 -5.728516 -5.721857 -0.886336 -0.782414 -0.728652 -0.711654 -0.687664 -0.663789 -0.628780 -0.597917 -0.544835 -0.526379 -0.492133 -0.443612 -0.428413 -0.409744 -0.397833 -0.392969 -0.387728 -0.376819 -0.356111 -0.352804 -0.350712 -0.346995 -0.343776 -0.327482 -0.311765 -0.295748 -0.283719 -0.261224 -0.225127 -0.206019 -0.202958 -0.061803 -0.034018 -0.016020 -0.002052 0.044955 0.079870 0.100966 0.104150 0.110238 0.115435 0.129350 0.141508 0.142835 0.145856 0.155927 0.165199 0.167843 0.174296 0.179229 0.196837 0.197222 0.228257 0.235721 0.238675 0.245676 0.255068 0.270213 0.279727 0.281440 0.289972 0.318477 0.327966 0.341791 0.343538 0.354020 0.367802 0.373785 0.381966 0.385611 0.393929 0.401777 0.401983 0.414419 0.437958 0.441571 0.455304 0.459927 0.481073 0.488054 0.502222 0.534791 0.539191 0.549450 0.565092 0.592240 0.614333 0.626776 0.643250 0.651568 0.698727 0.722069 0.731428 0.748146 0.855810 0.859637 0.866717 0.897366 0.922252 0.949434 0.997568 1.003177 1.003486 1.030441 1.053396 1.057800 1.075640 1.112369 1.119797 1.128677 1.151538 1.194533 1.208277 1.272955 1.326874 1.366879 1.397617 1.443179 5.098263 5.127525 5.225914 7.484708 22.302644 22.446688 22.534324 22.600528 22.620441 22.624268 22.646291 22.684520 22.706978 22.798402 31.537473 191.751899</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">121.095865 22.045642 15.955862 15.953586 15.953253 15.955958 15.955765 15.954330 15.955581 15.953758 15.955855 15.955920 18.392454 17.454909 17.459678 17.470856 1.850006 1.537429 1.963775 1.554515 1.628943 1.540792 1.612995 1.649319 1.442497 1.688006 1.555168 1.270121 1.517002 1.402226 0.980467 1.222765 0.892899 1.346442 0.992992 1.225855 1.071264 1.522335 1.197781 1.483972 1.524358 1.642799 1.205253 1.463500 1.967446 1.385574 1.437805 1.665972 1.496362 1.982626 1.735903 2.408639 1.077669 1.253263 1.796600 1.108564 1.042674 1.112189 1.201592 0.987055 0.953598 1.208669 1.190754 1.183128 1.039966 1.189643 0.775871 1.454640 1.501440 1.519476 1.216982 1.273340 1.217182 1.130738 1.221486 1.821550 1.311153 1.509071 1.934855 1.351028 1.862675 1.897913 2.353235 1.427575 2.307929 2.589334 1.794270 1.532599 1.901349 1.996644 2.065838 2.193844 2.607451 1.485318 2.416545 1.596115 2.553252 2.334426 1.582615 2.518311 2.517115 2.472531 3.197146 2.104788 2.763870 2.280873 1.988413 2.787346 2.229803 2.311828 2.872487 2.522350 3.007988 2.985041 2.701907 2.996128 2.828724 2.972729 2.521840 3.062200 2.528624 2.848702 2.756767 2.740302 2.773266 2.922541 2.554401 2.835919 2.594170 2.586405 2.679151 2.688407 2.968620 4.075727 13.840882 13.889094 13.869884 29.810473 57.411454 57.412123 57.415801 57.407756 57.391057 57.388905 57.402012 57.388251 57.396328 57.384786 80.068161 495.330420</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.364911451371D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT676.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T05:14:34.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.346893 -0.000474 0.374569 0.381296 -0.457686 0.356898 -0.514335 -0.571494 -0.182222 -0.822230 -0.819134 -0.737113 0.253420 0.263617 0.234877 0.227884 0.227923 0.226157 0.226169 0.238567 0.240656 0.240656 0.265105</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="42">-9.91900 -9.91606 -9.91189 -9.90844 -9.90501 -9.89597 -9.89389 -7.71065 -5.73237 -5.72852 -5.72186 -0.88634 -0.78241 -0.72865 -0.71165 -0.68766 -0.66379 -0.62878 -0.59792 -0.54484 -0.52638 -0.49213 -0.44361 -0.42841 -0.40974 -0.39783 -0.39297 -0.38773 -0.37682 -0.35611 -0.35280 -0.35071 -0.34700 -0.34378 -0.32748 -0.31177 -0.29575 -0.28372 -0.26122 -0.22513 -0.20602 -0.20296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.06180 -0.03402 -0.01602 -0.00205 0.04496 0.07987 0.10097 0.10415 0.11024 0.11544 0.12935 0.14151 0.14284 0.14586 0.15593 0.16520 0.16784 0.17430 0.17923 0.19684 0.19722 0.22826 0.23572 0.23868 0.24568 0.25507 0.27021 0.27973 0.28144 0.28997 0.31848 0.32797 0.34179 0.34354 0.35402 0.36780 0.37379 0.38197 0.38561 0.39393 0.40178 0.40198 0.41442 0.43796 0.44157 0.45530 0.45993 0.48107 0.48805 0.50222 0.53479 0.53919 0.54945 0.56509 0.59224 0.61433 0.62678 0.64325 0.65157 0.69873 0.72207 0.73143 0.74815 0.85581 0.85964 0.86672 0.89737 0.92225 0.94943 0.99757 1.00318 1.00349 1.03044 1.05340 1.05780 1.07564 1.11237 1.11980 1.12868 1.15154 1.19453 1.20828 1.27296 1.32687 1.36688 1.39762 1.44318 5.09826 5.12753 5.22591 7.48471 22.30264 22.44669 22.53432 22.60053 22.62044 22.62427 22.64629 22.68452 22.70698 22.79840 31.53747 191.75190</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-88.10933 -14.00606 -9.97197 -9.93841 -9.93801 -9.91900 -9.91606 -9.91189 -9.90844 -9.90501 -9.89597 -9.89389 -7.71065 -5.73237 -5.72852 -5.72186 -0.88634 -0.78241 -0.72865 -0.71165 -0.68766 -0.66379 -0.62878 -0.59792 -0.54484 -0.52638 -0.49213 -0.44361 -0.42841 -0.40974 -0.39783 -0.39297 -0.38773 -0.37682 -0.35611 -0.35280 -0.35071 -0.34700 -0.34378 -0.32748 -0.31177 -0.29575 -0.28372 -0.26122 -0.22513 -0.20602 -0.20296 -0.06180 -0.03402 -0.01602 -0.00205 0.04496 0.07987 0.10097 0.10415 0.11024 0.11544 0.12935 0.14151 0.14284 0.14586 0.15593 0.16520 0.16784 0.17430 0.17923 0.19684 0.19722 0.22826 0.23572 0.23868 0.24568 0.25507 0.27021 0.27973 0.28144 0.28997 0.31848 0.32797 0.34179 0.34354 0.35402 0.36780 0.37379 0.38197 0.38561 0.39393 0.40178 0.40198 0.41442 0.43796 0.44157 0.45530 0.45993 0.48107 0.48805 0.50222 0.53479 0.53919 0.54945 0.56509 0.59224 0.61433 0.62678 0.64325 0.65157 0.69873 0.72207 0.73143 0.74815 0.85581 0.85964 0.86672 0.89737 0.92225 0.94943 0.99757 1.00318 1.00349 1.03044 1.05340 1.05780 1.07564 1.11237 1.11980 1.12868 1.15154 1.19453 1.20828 1.27296 1.32687 1.36688 1.39762 1.44318 5.09826 5.12753 5.22591 7.48471 22.30264 22.44669 22.53432 22.60053 22.62044 22.62427 22.64629 22.68452 22.70698 22.79840 31.53747 191.75190</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="150">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00031 -0.00168 0.00000 0.00689 0.00211 0.02037 -0.00449 0.00995 -0.01216 0.00763 -0.00794 0.00286 0.00960 -0.00245 -0.00537 -0.00485 -0.00877 0.00000 0.00237 0.00000 -0.00302 0.00000 -0.00123 0.00000 0.00624 -0.00359 0.00619 0.00022 0.00525 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00000 0.01601 0.00086 -0.00362 0.00000 -0.00061 -0.00203 0.00195 0.00041 0.00000 -0.00286 -0.00427 -0.00145 0.00058 0.00000 -0.00169 0.00000 0.00001 -0.00017 0.00027 0.00000 -0.00366 0.00000 -0.00159 0.00339 0.00000 0.00000 0.00105 -0.00262 0.00000 -0.00586 0.00077 0.00074 0.00000 0.00152 -0.00036 -0.00644 -0.00002 -0.00228 -0.00064 -0.00168 0.00130 0.00188 0.00000 -0.00349 0.00000 0.00973 0.00155 0.00000 0.00223 0.00020 0.00000 -0.00045 0.00000 -0.00057 0.00232 -0.00395 0.00529 0.00622 0.00592 -0.00489 -0.01111 0.00055 0.01038 0.00086 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                               size="150">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">0.74107 1.22729 0.97863 1.00659 1.08366 0.87724 1.79088 1.79678 1.80729 0.21170 0.21062 0.20968 0.60647 0.68353 0.80942 0.34148 0.53162 0.88321 1.15977 0.83029 0.88943 0.73565 0.93243 1.11652 0.87540 -0.04632 0.24259 0.28592 1.17441 0.81395 0.75526 0.41507 0.89937 0.90654 0.76587 -0.06612 -0.22482 0.20992 1.17440 0.81397 0.75395 0.40542 0.90644 0.90122 0.77024 -0.08473 -0.22636 0.21589 1.17440 0.81385 0.73905 0.69980 0.87351 0.89346 0.82375 0.06859 0.02630 0.28188 1.17436 0.81396 0.76740 0.32219 0.87523 0.89365 0.82689 -0.06667 -0.20686 0.20933 1.17434 0.81402 0.74761 0.55251 0.89903 0.94117 0.78703 0.12859 0.20724 0.24081 1.17436 0.81399 0.75050 0.56122 0.91161 0.94193 0.77015 0.15405 0.23786 0.24512 1.17463 0.81397 0.77668 0.50531 0.92613 0.79460 0.77590 -0.04065 0.10929 0.26360 1.17419 0.81430 0.72246 0.73787 0.88987 0.92038 0.92170 0.17584 0.23348 0.22767 1.17419 0.81430 0.72248 0.73702 0.89797 0.91248 0.92087 0.18915 0.22172 0.22520 1.17417 0.81434 0.72493 0.71406 0.85728 0.95131 0.93409 0.14031 0.23177 0.19282 0.51533 0.23623 0.51348 0.22677 0.51231 0.25519 0.50781 0.26493 0.50781 0.26493 0.50818 0.26634 0.50818 0.26634 0.51194 0.25300 0.50495 0.25325 0.50495 0.25325 0.50455 0.23667</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.202833 -0.021698 0.350540 0.369562 -0.394599 0.390521 -0.492340 -0.560794 -0.099430 -0.817734 -0.815379 -0.735071 0.248441 0.259751 0.232491 0.227257 0.227259 0.225475 0.225477 0.235057 0.241799 0.241800 0.258783</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">4.12310855e-01 2.34822893e-01 -2.83353866e-06</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0480 0.5969 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2060</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.6888 -77.6148 -81.5677</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6364 -0.0004 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.2683 -3.6577 -7.6106 -0.6364 -0.0004 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.0011 -34.3779 -0.0068 27.5228 -12.2765 -0.0011 11.3135 -13.0033 -0.0024 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2573.7558 -759.7707 -110.1465 73.4944 0.0227 73.8760 -0.0045 0.0284 -0.0060 -620.7932 -484.2496 -162.8811 -0.0027 0.0098 20.4494</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">-839.8107524</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.644E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.9E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3777393,-2.719427,-5.6583123,-0.4731742,-0.000276,0.0000382</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4123109 0.2348229 -0.0000028</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="-2.07749464"
                        y3="1.62382641"
                        z3="0.00007167">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000622654 -0.000294056 0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000208688 -0.000040706 0.000001118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000156496 0.000038880 0.000000185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000066913 0.000025215 -0.000000023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000932680 0.000750371 -0.000000654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000155571 -0.000500958 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000236505 -0.000040590 -0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000065347 -0.000053686 -0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000258477 0.000067612 -0.000001327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000148785 -0.000009450 0.000000153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000103662 -0.000022004 -0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000131962 0.000146107 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000043774 0.000033666 -0.000000020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002494 -0.000018991 -0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008255 0.000054890 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012580 0.000004015 0.000015987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012741 0.000003813 -0.000016185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000018403 -0.000013527 -0.000017684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018399 -0.000013411 0.000017681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018225 -0.000055470 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000026028 -0.000011622 0.000045933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000026144 -0.000011585 -0.000045993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000070105 -0.000038513 -0.000000041</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.87093384"
                        y3="-1.0676367"
                        z3="0.00004635"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.99845668"
                        y3="0.68588823"
                        z3="-0.00000714"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.89381151"
                        y3="-0.74764751"
                        z3="-0.00002323"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.43377134"
                        y3="0.85797266"
                        z3="0.00004131"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55016827"
                        y3="-0.56669898"
                        z3="0.00002546"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82738309"
                        y3="1.48172796"
                        z3="0.0000259"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.62167609"
                        y3="-1.35649183"
                        z3="-0.00000646"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7750007"
                        y3="-0.11562193"
                        z3="0.00008315"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.36035276"
                        y3="1.35602137"
                        z3="-0.00002511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.1461887"
                        y3="-1.60593644"
                        z3="-0.00005539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.261029"
                        y3="-0.30847929"
                        z3="0.0001154"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.91697259"
                        y3="2.57275552"
                        z3="0.0000382"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.52092224"
                        y3="-2.44650798"
                        z3="-0.00001766"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.26694662"
                        y3="2.45494193"
                        z3="0.00001144"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.95608022"
                        y3="1.06751528"
                        z3="0.88746501"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.95602847"
                        y3="1.06757205"
                        z3="-0.88756819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.77654041"
                        y3="-1.40682879"
                        z3="-0.88807528"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.77654384"
                        y3="-1.40688934"
                        z3="0.88797591"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.89418738"
                        y3="-2.67953394"
                        z3="-0.00009112"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.7261143"
                        y3="0.15101508"
                        z3="0.8912805"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.72614735"
                        y3="0.15098058"
                        z3="-0.8910504"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.48163115"
                        y3="-1.38764434"
                        z3="0.00013969"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.17869999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000079765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jun-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11NS)]</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="-2.07749"
                        y3="1.62383"
                        z3="0.00007"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.87093"
                        y3="-1.06764"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.99846"
                        y3="0.68589"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.89381"
                        y3="-0.74765"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.43377"
                        y3="0.85797"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.55017"
                        y3="-0.5667"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.82738"
                        y3="1.48173"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.62168"
                        y3="-1.35649"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7750"
                        y3="-0.11562"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.36035"
                        y3="1.35602"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.14619"
                        y3="-1.60594"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.26103"
                        y3="-0.30848"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.91697"
                        y3="2.57276"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.52092"
                        y3="-2.44651"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.26695"
                        y3="2.45494"
                        z3="0.00001"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.95608"
                        y3="1.06751"
                        z3="0.88747"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.95603"
                        y3="1.06757"
                        z3="-0.88757"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.77654"
                        y3="-1.40683"
                        z3="-0.88808"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.77654"
                        y3="-1.40689"
                        z3="0.88798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.89419"
                        y3="-2.67953"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.72611"
                        y3="0.15102"
                        z3="0.89128"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.72615"
                        y3="0.15098"
                        z3="-0.89105"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.48163"
                        y3="-1.38764"
                        z3="0.00014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 11 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.17869999999994</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/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16779.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=000079765-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">000079765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000936 0.000192 0.004347 0.001136</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.720013e-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">736.4641320813</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.077495"
                                 y3="1.623826"
                                 z3="0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.870934"
                                 y3="-1.067637"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.998457"
                                 y3="0.685888"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.893812"
                                 y3="-0.747648"
                                 z3="-0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.433771"
                                 y3="0.857973"
                                 z3="0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.550168"
                                 y3="-0.566699"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.827383"
                                 y3="1.481728"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.621676"
                                 y3="-1.356492"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.775001"
                                 y3="-0.115622"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.360353"
                                 y3="1.356021"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.146189"
                                 y3="-1.605936"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.261029"
                                 y3="-0.308479"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.916973"
                                 y3="2.572756"
                                 z3="0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.520922"
                                 y3="-2.446508"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.266947"
                                 y3="2.454942"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.95608"
                                 y3="1.067515"
                                 z3="0.887465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.956028"
                                 y3="1.067572"
                                 z3="-0.887568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.77654"
                                 y3="-1.406829"
                                 z3="-0.888075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.776544"
                                 y3="-1.406889"
                                 z3="0.887976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.894187"
                                 y3="-2.679534"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.726114"
                                 y3="0.151015"
                                 z3="0.89128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.726147"
                                 y3="0.150981"
                                 z3="-0.89105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.481631"
                                 y3="-1.387644"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.17869999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.699378 0.000000 4.182477 4.248180 0.000000 4.625491 3.778320 1.437350 0.000000 1.813383 2.402792 2.438308 2.827660 0.000000 2.670417 1.412573 2.839800 2.450669 1.429419 0.000000 2.908351 3.712166 1.415901 2.471313 1.406975 2.468542 0.000000 4.020923 2.509291 2.463096 1.410327 2.453125 1.413149 2.845665 0.000000 1.874085 1.312886 4.840281 4.711398 2.535596 2.270100 3.940647 3.616237 0.000000 5.444438 5.765456 1.517840 2.564404 3.826673 4.357640 2.536087 3.854618 6.309382 0.000000 6.141517 5.045918 2.563152 1.518258 4.345913 3.839670 3.861416 2.536807 6.105860 2.969689 0.000000 2.915754 2.507763 6.337975 6.170489 4.001064 3.719834 5.394143 4.993910 1.498490 7.801027 7.519992 0.000000 3.141227 4.585290 2.174828 3.461112 2.182886 3.465354 1.094700 3.940329 4.567061 2.729570 4.736124 5.925641 0.000000 4.829015 2.760844 3.463382 2.184251 3.439627 2.163542 3.940172 1.094663 4.036848 4.745692 2.756554 5.238151 5.034865 0.000000 5.408680 6.229477 2.176837 3.484549 4.030586 4.868335 2.626522 4.639449 6.566044 1.102884 4.062673 8.019159 2.352925 5.618262 0.000000 6.123804 6.269009 2.183010 2.887109 4.483550 4.874882 3.278394 4.216831 6.891641 1.107143 2.931033 8.378641 3.505631 4.993625 1.785338 0.000000 6.123783 6.269008 2.183010 2.887126 4.483538 4.874881 3.278379 4.216842 6.891634 1.107142 2.931069 8.378635 3.505607 4.993642 1.785336 1.775033 0.000000 6.651571 5.726934 2.886123 2.183534 4.862592 4.496103 4.222560 3.277860 6.736374 2.931755 1.107053 8.160746 4.980258 3.531094 3.995204 3.050763 2.480902 0.000000 6.651570 5.726912 2.886143 2.183534 4.862590 4.496089 4.222572 3.277841 6.736354 2.931797 1.107053 8.160722 4.980277 3.531064 3.995236 2.480909 3.050857 1.776051 0.000000 6.575449 5.030367 3.482585 2.175531 4.856878 4.040749 4.646265 2.629591 6.222004 4.062390 1.102777 7.537839 5.612123 2.384678 5.147989 3.994465 3.994487 1.785172 1.785173 0.000000 3.158893 3.229778 6.804435 6.739839 4.440530 4.329893 5.779832 5.627240 2.161520 8.224197 8.115079 1.105266 6.205125 5.922240 8.366090 8.730434 8.909768 8.825424 8.644204 8.177746 0.000000 3.158913 3.229756 6.804438 6.739831 4.440537 4.329882 5.779844 5.627224 2.161519 8.224204 8.115066 1.105266 6.205146 5.922214 8.366109 8.909782 8.730425 8.644216 8.825398 8.177721 1.782330 0.000000 3.853417 2.630236 6.803755 6.407485 4.629035 4.016261 6.034809 5.103402 2.128527 8.308093 7.630943 1.101482 6.695498 5.113387 8.649042 8.832334 8.832338 8.305822 8.305786 7.488102 1.794819 1.794819 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11NS</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="-2.009055"
                                 y3="-1.35119"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.644393"
                                 y3="1.323443"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.115047"
                                 y3="-0.65485"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.094983"
                                 y3="0.782361"
                                 z3="0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.323093"
                                 y3="-0.683439"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.355411"
                                 y3="0.745614"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.89915"
                                 y3="-1.380362"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.860899"
                                 y3="1.465045"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.602942"
                                 y3="0.426306"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.435127"
                                 y3="-1.404002"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.395719"
                                 y3="1.565426"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.075038"
                                 y3="0.706318"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.924351"
                                 y3="-2.474773"
                                 z3="-0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.824495"
                                 y3="2.559102"
                                 z3="0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.277184"
                                 y3="-2.495517"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.046807"
                                 y3="-1.151069"
                                 z3="-0.887437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.046751"
                                 y3="-1.151123"
                                 z3="0.887596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.013254"
                                 y3="1.329553"
                                 z3="0.888103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.013262"
                                 y3="1.329613"
                                 z3="-0.887948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.207362"
                                 y3="2.651999"
                                 z3="0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.566368"
                                 y3="0.275003"
                                 z3="-0.891252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.566399"
                                 y3="0.275039"
                                 z3="0.891078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.231721"
                                 y3="1.796599"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 11 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.17869999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,10,12,8,7,4,3,9,6,5,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:23SN2C3C3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;s3;s1;s2s5;s3s5;s4s6;s1s2;s3;s4;s9;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9593507 0.5015339 0.4023582</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= 4851 NPrTT= 24155 LenC2= 4501 LenP2D= 15294.</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= 150 RedAO= T EigKep= 4.17D-04 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-839.528336275557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.443210805240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085125470317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.687171423902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243960618662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.752429737063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065258313161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.806409277012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053979539949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.809746493881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003337216869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810487997081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000741503200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810564202199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076205118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810572584647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008382448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728577101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155992454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728342930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728769997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000427067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728873812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728908579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728910297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728910427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728910440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-839.810728910437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-839.810728910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.364911362893e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.444494683812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.031728686531e+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=65943019.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88144 IEndB=       88144 NGot=   939524096 MDV=   875302478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   875302478 LenY=   875279537</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=  11325 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523712 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=65861786.</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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 4.46D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.35D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 8.55D-01 1.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 6.36D-04 3.41D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 7.19D-08 4.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 9.40D-12 4.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 1.60D-15 4.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 335 with 72 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 133.82 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">206.362 1.150 130.805 0.003 0.001 64.299</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">375.697 13.924 297.672 0.006 0.002 101.028</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">PT837.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-12T05:18:14.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-88.10934 -14.00606 -9.97197 -9.93841 -9.93801 -9.91900 -9.91606 -9.91189 -9.90844 -9.90501 -9.89597 -9.89388 -7.71066 -5.73238 -5.72853 -5.72186 -0.88634 -0.78241 -0.72865 -0.71165 -0.68766 -0.66379 -0.62878 -0.59792 -0.54483 -0.52638 -0.49213 -0.44361 -0.42841 -0.40974 -0.39783 -0.39297 -0.38773 -0.37682 -0.35611 -0.35281 -0.35071 -0.34700 -0.34378 -0.32748 -0.31177 -0.29575 -0.28372 -0.26122 -0.22513 -0.20602 -0.20296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="103">-0.06180 -0.03402 -0.01603 -0.00205 0.04495 0.07987 0.10097 0.10415 0.11024 0.11543 0.12935 0.14152 0.14284 0.14586 0.15594 0.16520 0.16785 0.17430 0.17923 0.19684 0.19723 0.22826 0.23572 0.23867 0.24567 0.25507 0.27023 0.27973 0.28144 0.29000 0.31848 0.32796 0.34180 0.34356 0.35402 0.36779 0.37378 0.38195 0.38562 0.39396 0.40178 0.40198 0.41435 0.43796 0.44157 0.45531 0.45992 0.48107 0.48804 0.50223 0.53480 0.53919 0.54945 0.56509 0.59224 0.61434 0.62678 0.64326 0.65158 0.69874 0.72204 0.73143 0.74817 0.85581 0.85963 0.86672 0.89737 0.92226 0.94943 0.99756 1.00321 1.00349 1.03045 1.05340 1.05779 1.07563 1.11237 1.11980 1.12868 1.15154 1.19453 1.20829 1.27296 1.32688 1.36687 1.39762 1.44319 5.09825 5.12752 5.22589 7.48469 22.30264 22.44669 22.53432 22.60053 22.62044 22.62427 22.64629 22.68452 22.70698 22.79840 31.53747 191.75189</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.202817 -0.021754 0.350501 0.369659 -0.394556 0.390528 -0.492260 -0.560810 -0.099450 -0.817741 -0.815416 -0.735047 0.248419 0.259751 0.232489 0.227248 0.227249 0.225475 0.225476 0.235062 0.241793 0.241793 0.258772</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">S N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.202817 -0.021754 0.350501 0.369659 -0.394556 0.390528 -0.243842 -0.301059 -0.099450 -0.130754 -0.129403 0.007312</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">3.97795919e-01 -2.58596106e-01 3.18197517e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06362012e+02 1.15014256e+00 1.30805246e+02 2.86001593e-03 5.32779913e-04 6.42989946e+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">-11.6319 -2.6294 0.0009 0.0018 0.0023 9.8629 72.0139 94.2709 115.4599</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">71.9192 94.2027 115.4397 124.8868 176.0522 203.5000 216.7635 290.5546 293.5637 321.1136 363.3180 382.1638 413.8645 441.8888 516.9678 528.1481 542.4681 571.2134 645.6620 677.0691 741.4741 747.3214 785.8806 872.3302 898.3489 957.7047 987.7978 1007.2187 1027.1046 1032.0734 1034.6956 1053.8217 1120.8565 1156.6465 1186.0446 1254.1188 1272.3631 1371.2083 1390.4027 1395.8607 1404.1451 1408.7333 1454.7354 1455.8765 1457.3650 1462.2736 1473.0663 1478.0941 1479.8690 1551.5822 1565.2221 1626.2884 2970.7212 2971.8410 2989.3179 3041.5394 3044.9265 3069.5136 3084.8352 3088.0348 3115.3872 3144.2362 3152.9596</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">1.1197 2.7413 2.1258 1.3564 1.1663 3.2725 2.6987 3.8392 2.5308 3.7718 4.3500 5.9603 5.4010 2.8082 5.0027 6.0157 4.8407 4.6170 4.2367 6.5621 4.7637 3.7122 5.5037 1.3372 1.4412 2.6573 1.6687 1.5416 2.2458 1.4402 1.4249 1.6313 2.6076 3.1736 2.6699 1.2636 5.3934 5.0391 1.3427 1.2662 3.3571 1.2780 1.0446 1.2161 2.2497 1.0463 1.1947 1.0448 1.1754 6.3578 7.4067 7.3545 1.0376 1.0384 1.0368 1.0969 1.0969 1.0977 1.0984 1.0978 1.0990 1.0921 1.0923</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0034 0.0143 0.0167 0.0125 0.0213 0.0798 0.0747 0.1910 0.1285 0.2291 0.3383 0.5129 0.5451 0.3231 0.7877 0.9887 0.8393 0.8876 1.0406 1.7724 1.5431 1.2215 2.0027 0.5995 0.6853 1.4360 0.9593 0.9214 1.3959 0.9039 0.8988 1.0674 1.9301 2.5016 2.2128 1.1710 5.1444 5.5822 1.5294 1.4535 3.8997 1.4943 1.3025 1.5187 2.8152 1.3182 1.5274 1.3449 1.5167 9.0179 10.6912 11.4604 5.3953 5.4033 5.4588 5.9788 5.9919 6.0938 6.1587 6.1678 6.2846 6.3615 6.3978</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.4301 2.3894 1.0637 0.6511 0.0830 3.7581 0.2137 0.3255 0.3944 0.9712 4.1214 1.3320 0.3156 9.3757 11.6969 1.3435 23.4339 3.6755 0.0849 5.4706 0.3023 0.0993 9.0853 16.3440 15.0296 8.4412 23.6778 0.8696 3.0602 19.2084 1.1084 0.1328 43.0907 31.9145 0.8676 0.4663 0.8133 6.8489 13.0114 9.7796 0.6492 18.8036 20.0266 38.4856 17.3906 0.1862 26.8032 31.7340 0.6713 25.6996 32.9057 8.6699 63.6264 19.4212 19.0209 42.4091 1.5364 12.7271 35.3327 6.5778 6.3973 9.3759 4.5695</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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