<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269779</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.56206"
                        y3="-0.13484"
                        z3="0.94307"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.40051"
                        y3="-1.22172"
                        z3="0.35806"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.90428"
                        y3="0.04376"
                        z3="-1.00642"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.93705"
                        y3="0.00173"
                        z3="0.1348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49247"
                        y3="0.04554"
                        z3="-0.45857"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.35631"
                        y3="0.02351"
                        z3="-0.4118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18752"
                        y3="1.24245"
                        z3="-0.2350"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14203"
                        y3="-1.16753"
                        z3="-0.14343"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.48487"
                        y3="1.19875"
                        z3="0.28129"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.05855"
                        y3="-0.05143"
                        z3="0.56517"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.07428"
                        y3="0.93773"
                        z3="-1.64075"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.05091"
                        y3="-0.82399"
                        z3="-1.68292"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.7712"
                        y3="-0.90776"
                        z3="0.75084"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.76391"
                        y3="0.85694"
                        z3="0.81876"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.55811"
                        y3="0.9382"
                        z3="-0.9984"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.54274"
                        y3="-0.83342"
                        z3="-1.09103"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72074"
                        y3="2.20025"
                        z3="-0.46137"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.64414"
                        y3="-2.13246"
                        z3="-0.29397"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.0423"
                        y3="2.11469"
                        z3="0.4611"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.07285"
                        y3="-0.13569"
                        z3="0.97052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.31642"
                        y3="1.01729"
                        z3="1.59984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C8H11NS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</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/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/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-32211.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=000269779.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269779</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 14 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="21">31.9720718 14.0030740 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="21">0 2 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="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 21 8 10 4 5 11 12 6 13 14 7 8 15 16 9 17 18 10 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8206 1.3487 1.3558 1.3585 1.5397 1.5004 1.1093 1.11 1.521 1.1109 1.1087 1.402 1.4117 1.1052 1.1093 1.397 1.0893 1.0962 1.4045 1.0872 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 8 4 4 4 5 5 11 3 3 3 6 6 13 3 3 7 1 1 1 4 4 15 5 5 9 2 2 5 7 7 10 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">21 10 5 11 12 11 12 12 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 9 17 17 5 18 18 10 19 19 9 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">99.6403 118.137 110.7211 110.0628 109.9844 110.5196 110.2699 105.1454 111.0461 109.4639 109.356 110.506 110.8775 105.4321 121.3831 120.5883 118.0271 110.4437 110.2454 106.0923 111.8984 111.4573 106.4799 119.5126 120.3368 120.1506 122.9585 115.926 121.1155 118.8077 120.7252 120.4671 122.5568 116.0158 121.4275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">21 21 21 10 10 8 8 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 3 13 13 13 14 14 14 3 3 8 8 3 3 7 7 5 5 17 17 7 7 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">6 6 6 8 8 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">4 15 16 5 18 9 20 6 13 14 6 13 14 6 13 14 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 2 18 2 18 10 19 10 19 2 20 2 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-64.9464 59.2289 174.1326 -0.0814 179.8643 -0.0478 179.9622 -179.0374 58.6809 -56.3611 -56.5485 -178.8302 66.1278 58.842 -63.4397 -178.4818 93.8331 -85.7029 -28.3892 152.0748 -144.2134 36.2506 -176.3583 60.4214 -58.6894 -54.6837 -177.9039 62.9852 61.8492 -61.3711 179.5181 -179.7564 0.226 -0.2089 179.7735 179.7613 -0.1816 0.2101 -179.7328 0.0912 -179.9197 -179.8913 0.0979 0.042 -179.9686 -179.9472 0.0422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 18387 LenC2= 3473 LenP2D= 12030.</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= 130 RedAO= T EigKep= 1.66D-03 NBF= 130</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 113</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="57">0.00033 0.00243 0.00246 0.00487 0.01576 0.01996 0.02065 0.02093 0.02100 0.02182 0.02278 0.02944 0.03654 0.04138 0.04551 0.04770 0.05029 0.05555 0.07285 0.09054 0.10964 0.12174 0.12802 0.13801 0.15941 0.16000 0.16006 0.16026 0.16394 0.18226 0.19818 0.22029 0.22210 0.23147 0.23449 0.24048 0.24915 0.26306 0.28157 0.30859 0.32486 0.32623 0.32638 0.32750 0.32765 0.33143 0.34056 0.34190 0.34280 0.35028 0.35272 0.40915 0.43655 0.44998 0.45600 0.51149 0.52931</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.59913526D-09.</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">0.00107397 0.00000062</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">3.58763 2.62004 2.58043 2.58107 2.94442 2.86963 2.09450 2.09264 2.90407 2.08996 2.09387 2.68100 2.68310 2.08567 2.08590 2.66791 2.07309 2.07470 2.67281 2.06883 2.07108 1.67536 2.04646 1.95606 1.90255 1.90003 1.92032 1.91695 1.86557 1.95068 1.91362 1.90611 1.91235 1.91851 1.86038 2.12601 2.11521 2.04153 1.97704 1.88963 1.81053 1.94972 1.94178 1.88807 2.08850 2.09464 2.10003 2.17116 2.01669 2.09534 2.07193 2.11469 2.09657 2.14677 2.02345 2.11295 -1.09927 1.07325 3.07628 0.00238 -3.13598 0.00431 -3.14124 -3.12696 1.03217 -1.00030 -0.99692 -3.12096 1.12975 1.03218 -1.09187 -3.12434 1.39718 -1.71170 -0.72270 2.45161 -2.77169 0.40262 -3.08985 1.05381 -1.05823 -0.96507 -3.10460 1.06655 1.07382 -1.06571 3.10544 -3.10549 0.04302 0.00470 -3.12998 3.10356 -0.04140 -0.00683 3.13139 0.00129 -3.13717 3.13594 -0.00252 -0.00613 3.13962 3.13236 -0.00507</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">0.00008 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00002 0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00055 -0.00056 0.00004 -0.00001 -0.00017 0.00007 -0.00023 -0.00024 -0.00018 -0.00021 -0.00022 -0.00017 -0.00020 -0.00021 -0.00016 -0.00134 -0.00111 -0.00133 -0.00110 -0.00138 -0.00116 0.00012 0.00012 0.00008 0.00011 0.00011 0.00006 0.00014 0.00014 0.00009 0.00014 0.00012 -0.00008 -0.00009 -0.00013 -0.00008 0.00008 0.00013 -0.00004 -0.00002 -0.00003 -0.00001 0.00018 -0.00007 0.00015 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">0.00010 -0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00005 0.00007 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00004 0.00005 -0.00003 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00052 -0.00049 -0.00044 -0.00011 0.00006 0.00021 -0.00006 -0.00026 -0.00021 -0.00028 -0.00024 -0.00020 -0.00027 -0.00025 -0.00021 -0.00028 -0.00028 -0.00035 -0.00030 -0.00037 -0.00028 -0.00036 0.00002 0.00002 -0.00008 0.00003 0.00003 -0.00007 0.00000 0.00000 -0.00011 -0.00004 0.00001 0.00003 0.00008 0.00007 -0.00012 0.00000 -0.00019 0.00006 -0.00002 0.00001 -0.00007 -0.00019 0.00009 -0.00011 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">0.00017 -0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00000 -0.00005 0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00006 -0.00002 -0.00007 0.00009 -0.00002 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00110 -0.00104 -0.00099 -0.00008 0.00005 0.00004 0.00001 -0.00048 -0.00045 -0.00047 -0.00045 -0.00042 -0.00044 -0.00045 -0.00042 -0.00044 -0.00162 -0.00147 -0.00163 -0.00148 -0.00166 -0.00151 0.00014 0.00015 -0.00001 0.00013 0.00014 -0.00001 0.00014 0.00014 -0.00001 0.00010 0.00013 -0.00004 -0.00001 -0.00006 -0.00020 0.00008 -0.00006 0.00001 -0.00004 -0.00002 -0.00007 -0.00001 0.00002 0.00004 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.58780 2.62001 2.58045 2.58106 2.94439 2.86960 2.09451 2.09264 2.90409 2.08997 2.09384 2.68103 2.68307 2.08566 2.08587 2.66789 2.07310 2.07470 2.67282 2.06883 2.07108 1.67528 2.04646 1.95601 1.90257 1.90001 1.92036 1.91696 1.86557 1.95065 1.91363 1.90612 1.91233 1.91853 1.86038 2.12598 2.11521 2.04155 1.97698 1.88961 1.81046 1.94981 1.94176 1.88815 2.08848 2.09466 2.10002 2.17115 2.01670 2.09533 2.07193 2.11470 2.09655 2.14678 2.02343 2.11297 -1.10037 1.07221 3.07529 0.00231 -3.13593 0.00435 -3.14123 -3.12745 1.03172 -1.00076 -0.99737 -3.12138 1.12931 1.03173 -1.09229 -3.12478 1.39556 -1.71316 -0.72432 2.45014 -2.77336 0.40110 -3.08970 1.05395 -1.05823 -0.96493 -3.10447 1.06653 1.07396 -1.06557 3.10543 -3.10539 0.04315 0.00466 -3.12999 3.10350 -0.04160 -0.00675 3.13134 0.00130 -3.13722 3.13592 -0.00259 -0.00614 3.13964 3.13241 -0.00500</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">0.000025 0.000005 0.003683 0.001074</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">-2.417583e-08</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">6 21 8 10 4 5 11 12 6 13 14 7 8 15 16 9 17 18 10 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.8985 1.3865 1.3655 1.3658 1.5581 1.5185 1.1084 1.1074 1.5368 1.106 1.108 1.4187 1.4198 1.1037 1.1038 1.4118 1.097 1.0979 1.4144 1.0948 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">6 8 4 4 4 5 5 11 3 3 3 6 6 13 3 3 7 1 1 1 4 4 15 5 5 9 2 2 5 7 7 10 2 2 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">21 10 5 11 12 11 12 12 6 13 14 13 14 14 7 8 8 4 15 16 15 16 16 9 17 17 5 18 18 10 19 19 9 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="35">95.9909 117.2532 112.0742 109.0083 108.8635 110.0261 109.833 106.8895 111.7659 109.6422 109.212 109.5695 109.9224 106.5918 121.8113 121.1925 116.9713 113.2761 108.2679 103.7357 111.7108 111.2558 108.1786 119.6621 120.0139 120.3228 124.3982 115.5476 120.054 118.7126 121.1627 120.1244 123.001 115.9354 121.0632</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">21 21 21 10 10 8 8 5 5 5 11 11 11 12 12 12 4 4 11 11 12 12 3 3 3 13 13 13 14 14 14 3 3 8 8 3 3 7 7 5 5 17 17 7 7 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 6 6 8 8 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">4 15 16 5 18 9 20 6 13 14 6 13 14 6 13 14 7 8 7 8 7 8 1 15 16 1 15 16 1 15 16 9 17 9 17 2 18 2 18 10 19 10 19 2 20 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-62.9836 61.4928 176.2578 0.1365 -179.6785 0.2472 -179.9798 -179.1619 59.1392 -57.3129 -57.1192 -178.8181 64.7299 59.1394 -62.5595 -179.0116 80.0523 -98.0731 -41.4075 140.4671 -158.8063 23.0683 -177.0351 60.3787 -60.632 -55.2944 -177.8805 61.1088 61.5256 -61.0606 177.9287 -177.9314 2.4648 0.2693 -179.3345 177.821 -2.3719 -0.3916 179.4155 0.0738 -179.7468 179.6763 -0.1443 -0.3514 179.8868 179.4711</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.56206"
                                 y3="-0.13484"
                                 z3="0.943074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.400505"
                                 y3="-1.221718"
                                 z3="0.358056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.904283"
                                 y3="0.043762"
                                 z3="-1.006424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.937053"
                                 y3="0.001728"
                                 z3="0.134803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.492467"
                                 y3="0.045543"
                                 z3="-0.458571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.356306"
                                 y3="0.023512"
                                 z3="-0.4118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.187516"
                                 y3="1.242451"
                                 z3="-0.234996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.142034"
                                 y3="-1.167529"
                                 z3="-0.143429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.484866"
                                 y3="1.198746"
                                 z3="0.281286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.058547"
                                 y3="-0.051426"
                                 z3="0.565169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.074284"
                                 y3="0.937729"
                                 z3="-1.640748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.050914"
                                 y3="-0.823991"
                                 z3="-1.682917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.771195"
                                 y3="-0.90776"
                                 z3="0.750842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.763909"
                                 y3="0.856942"
                                 z3="0.818763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.558106"
                                 y3="0.938203"
                                 z3="-0.998396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.542737"
                                 y3="-0.833423"
                                 z3="-1.091026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.720739"
                                 y3="2.200246"
                                 z3="-0.461371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.644141"
                                 y3="-2.132461"
                                 z3="-0.29397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.042304"
                                 y3="2.114689"
                                 z3="0.461097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.072846"
                                 y3="-0.135692"
                                 z3="0.970521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.316418"
                                 y3="1.01729"
                                 z3="1.599836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/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">3.2925694 0.4069995 0.3958068</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.06113 -0.04976 0.01748 0.03081 0.07472 0.08222 0.09554 0.10614 0.11312 0.12833 0.12971 0.14227 0.15003 0.16281 0.17591 0.17705 0.18568 0.20485 0.20914 0.22534 0.23298 0.25733 0.26454 0.27491 0.27568 0.29749 0.30315 0.31480 0.33782 0.34015 0.35263 0.36160 0.36994 0.37667 0.40556 0.40648 0.41825 0.43056 0.43356 0.46279 0.47619 0.50594 0.52586 0.53692 0.56377 0.56481 0.57305 0.59313 0.62861 0.63581 0.64414 0.64801 0.68904 0.73252 0.77148 0.85233 0.87242 0.88732 0.91183 0.92135 0.94026 0.97414 0.98556 1.02316 1.04477 1.07255 1.10329 1.11119 1.16650 1.19070 1.22982 1.25444 1.35630 1.39733 1.48999 5.11777 5.15194 5.16885 7.36005 22.33796 22.48158 22.52867 22.58314 22.62194 22.64728 22.66851 22.73318 31.51683 191.59544</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <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>
                     </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="130">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="130">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="130">0.74099 1.22744 0.97630 1.00993 1.06695 0.86822 1.80393 1.79814 1.79615 0.21058 0.21081 0.21149 0.76535 0.70175 0.67047 0.78597 0.61461 0.52569 1.15976 0.83035 0.89177 0.72666 0.96327 1.12447 0.83721 0.00487 0.20550 0.24694 1.17423 0.81417 0.72027 0.70038 0.86792 0.93279 0.88800 0.07240 0.23638 0.14091 1.17432 0.81421 0.72824 0.58847 0.84402 0.93088 0.87982 0.01462 0.20099 0.15001 1.17438 0.81394 0.75927 0.37387 0.89574 0.92349 0.77673 -0.13475 -0.22648 0.14981 1.17428 0.81423 0.71548 0.79014 0.85204 0.95147 0.86469 0.10412 0.34185 0.14532 1.17438 0.81404 0.75708 0.51974 0.90778 0.93932 0.77660 0.07491 0.17874 0.21489 1.17439 0.81406 0.76125 0.54379 0.86251 0.95524 0.77789 0.18428 0.20687 0.21851 1.17438 0.81413 0.75798 0.49189 0.90711 0.94056 0.77800 0.03544 0.07918 0.20787 1.17441 0.81420 0.76748 0.49783 0.92552 0.87939 0.78438 0.15569 0.12946 0.21377 0.51224 0.27851 0.51086 0.27651 0.50894 0.24664 0.51244 0.26601 0.51046 0.22631 0.50732 0.21757 0.51872 0.23323 0.51736 0.23145 0.51738 0.24928 0.51657 0.24104 0.51099 0.39704</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2016 3.2576 -1.2478</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4942</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.3780 -66.0710 -68.3964</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.8063 -3.9578 3.6887</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7628 5.5441 3.2187 -2.8063 -3.9578 3.6887</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-209.7499 10.7083 -20.1470 -29.3125 39.9057 -10.3790 -32.5316 2.7220 -10.9599 6.0303</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3724.1186 -325.0749 -263.0475 41.5663 -159.0807 -14.3331 13.8952 -74.8876 13.3668 -612.1148 -575.0162 -101.2958 58.3000 -25.8604 21.8355</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="4.700746"
                                 y3="0.023776"
                                 z3="0.98464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.543791"
                                 y3="-1.231815"
                                 z3="0.190912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.90558"
                                 y3="-0.04398"
                                 z3="-1.009039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.950334"
                                 y3="0.038612"
                                 z3="0.14396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.521073"
                                 y3="-0.000844"
                                 z3="-0.490607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.391206"
                                 y3="0.015217"
                                 z3="-0.389882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.14857"
                                 y3="1.218915"
                                 z3="-0.128371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.274156"
                                 y3="-1.190886"
                                 z3="-0.310038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.46172"
                                 y3="1.202127"
                                 z3="0.389824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.118859"
                                 y3="-0.041831"
                                 z3="0.53553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.078795"
                                 y3="0.793707"
                                 z3="-1.71384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.071197"
                                 y3="-0.980782"
                                 z3="-1.575832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.800404"
                                 y3="-0.805474"
                                 z3="0.842665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.778379"
                                 y3="0.965585"
                                 z3="0.726094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.590963"
                                 y3="0.866499"
                                 z3="-1.063339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.597925"
                                 y3="-0.917358"
                                 z3="-0.943023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.616194"
                                 y3="2.169384"
                                 z3="-0.257458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.841249"
                                 y3="-2.162241"
                                 z3="-0.582828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.970754"
                                 y3="2.128966"
                                 z3="0.673358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.137619"
                                 y3="-0.099796"
                                 z3="0.935422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.359757"
                                 y3="1.264223"
                                 z3="1.501651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 7.395257 0.000000 4.287497 3.840443 0.000000 2.876061 4.670477 1.558120 0.000000 5.426265 2.463970 1.518543 2.551879 0.000000 1.898493 6.092340 2.562264 1.536766 3.913609 0.000000 6.073026 2.838074 2.567102 3.327233 1.418725 4.703918 0.000000 6.233060 1.365504 2.560321 3.480677 1.419837 4.819405 2.419900 0.000000 7.283078 2.443435 3.853351 4.569512 2.447123 6.022744 1.411798 2.761635 0.000000 7.832766 1.365842 4.310662 5.084930 2.793408 6.575758 2.431519 2.332004 1.414388 0.000000 4.581824 4.566612 1.108362 2.186588 2.164991 2.775997 2.766887 3.383141 4.138533 4.835089 0.000000 4.553984 4.031444 1.107375 2.183971 2.161785 2.789433 3.444005 2.673398 4.594605 4.784981 1.779864 0.000000 3.019900 4.413454 2.193032 1.105960 2.795406 2.173329 3.706414 3.306082 4.732993 4.987647 3.100615 2.532114 0.000000 3.081246 4.878129 2.188992 1.108028 2.775217 2.179406 3.059627 3.878389 4.259985 5.003413 2.544059 3.096338 1.775027 0.000000 2.477099 6.603883 2.836054 2.198780 4.241361 1.103689 4.843710 5.335698 6.233723 6.957237 2.596043 3.166120 3.103940 2.548989 0.000000 2.412018 6.253429 2.831231 2.193164 4.243916 1.103809 5.268447 4.920636 6.556523 6.933098 3.141325 2.605537 2.536195 3.105185 1.787923 0.000000 5.866539 3.935076 2.789202 3.359820 2.184787 4.551618 1.097031 3.424484 2.181863 3.432439 2.624218 3.809060 3.987479 2.854905 4.477401 5.268470 0.000000 6.160303 2.088783 2.778506 3.628348 2.186927 4.763636 3.425374 1.097885 3.858879 3.306715 3.701808 2.457509 3.294112 4.284743 5.389681 4.624472 4.349653 0.000000 7.961195 3.421974 4.751645 5.372797 3.448456 6.787706 2.188909 3.855767 1.094778 2.180205 4.886766 5.573757 5.603887 4.889837 6.904062 7.418917 2.532194 4.952499 0.000000 8.839365 2.091901 5.405359 6.140744 3.888799 7.645448 3.435851 3.307729 2.191191 1.095968 5.918438 5.849299 5.980527 6.014806 8.041129 8.002225 4.355752 4.174304 2.529354 0.000000 1.386464 7.457025 4.466128 3.025023 5.421438 2.464954 5.744622 6.407085 6.911770 7.653029 4.617952 5.032452 3.356813 2.711860 2.707103 3.363943 5.354798 6.567813 7.427667 8.624764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2684593 0.3877103 0.3769154</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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3741 NPrTT= 18387 LenC2= 3455 LenP2D= 11946.</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= 130 RedAO= T EigKep= 1.78D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21.</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">-763.509212293670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.555396564546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046184270876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.647724694948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092328130402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.651158912810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003434217862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658274688531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007115775721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658849565916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000574877386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658876699694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027133778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658884008131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007308437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818580904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065427227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818617551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818722894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818863883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818868232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818868505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818868537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.658818868547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-763.658818869</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.610650818145e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.885769610578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.156480228794e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70852 IEndB=       70852 NGot=   939524096 MDV=   903196375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196375 LenY=   903179034</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=   8515 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">7.93123699e-02 1.28164234e+00 -4.90920364e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">16 7 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">0.029924785 -0.020891100 0.009860216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005594767 -0.010141483 0.003235258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001151472 0.000204335 -0.008422782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006645819 -0.002573835 -0.000262278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004579019 -0.004803205 -0.007637599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007369035 0.003349786 -0.013258066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001549338 0.005407237 -0.000121402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001513156 0.000014375 0.001111689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007326751 0.004553451 0.003601462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004944964 -0.001969989 0.002183736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023587 0.000953117 0.002141752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000642967 -0.000802226 0.002702697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002177565 0.001500658 -0.002348606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001219824 0.000848015 -0.000983128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001254227 0.000365356 0.000565008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000182456 0.001204143 0.004019639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589691 0.003875714 -0.001959013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000712146 -0.000432015 -0.001005481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003536975 0.003899786 0.001083866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000375196 0.000223786 -0.000087600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005827047 0.015214093 0.005580632</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029924785</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006422206</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">-763.664232109970</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252777008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020667038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252871910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252931863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252958309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252959895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252959956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664252959964</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">-763.664252960</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.606766706010e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.868572850318e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.072719909449e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451702.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       70852 IEndB=       70852 NGot=   939524096 MDV=   903196375</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   903196375 LenY=   903179034</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=   8515 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="130">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="130">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="130">-88.080059 -14.001210 -9.937982 -9.937224 -9.936063 -9.930934 -9.927422 -9.922008 -9.917158 -9.913466 -7.681906 -5.705267 -5.700608 -5.690253 -0.865844 -0.759773 -0.732681 -0.708012 -0.668119 -0.607942 -0.575073 -0.556595 -0.538089 -0.471003 -0.451324 -0.428367 -0.419963 -0.392355 -0.386809 -0.370020 -0.358092 -0.354977 -0.349870 -0.327133 -0.318276 -0.306808 -0.287613 -0.259685 -0.237240 -0.203693 -0.201720 -0.065435 -0.052162 -0.001058 0.016333 0.070429 0.081036 0.091802 0.104717 0.112688 0.126175 0.134243 0.137843 0.149266 0.166520 0.168783 0.174613 0.185980 0.197046 0.202652 0.225441 0.228765 0.252546 0.264713 0.269903 0.273703 0.295134 0.298503 0.311983 0.333329 0.338411 0.348162 0.360156 0.363709 0.372141 0.398439 0.402391 0.417567 0.418682 0.430937 0.456525 0.469536 0.496474 0.506544 0.540855 0.552110 0.562683 0.570251 0.593049 0.622930 0.628403 0.638994 0.639429 0.687354 0.723066 0.757962 0.846529 0.868835 0.889221 0.907938 0.920259 0.928322 0.975670 0.985768 1.020348 1.044503 1.064448 1.097833 1.117297 1.156529 1.188764 1.213894 1.249804 1.348192 1.394669 1.486803 5.114240 5.146919 5.150100 7.334799 22.331548 22.476648 22.525667 22.577452 22.614422 22.641835 22.657077 22.716347 31.512207 191.562231</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="130">121.096261 22.046701 15.955944 15.954676 15.958092 15.955158 15.954998 15.955278 15.957010 15.958127 18.391368 17.451679 17.458845 17.473512 1.825063 1.511843 1.658743 1.672859 1.818323 1.780621 1.526181 1.598717 1.336992 1.049022 1.196439 1.167858 1.309073 1.221523 1.145058 1.297180 1.354140 1.287697 1.193818 1.341242 1.374457 1.108195 1.751555 1.297151 1.242676 1.846715 1.857545 1.599322 1.475487 1.731517 1.763851 1.653178 1.026929 1.137634 1.156815 1.156781 1.269721 1.234756 1.247869 1.333319 1.173706 1.400078 1.174648 1.249959 1.452834 1.419077 1.081854 1.125382 1.273044 1.011103 1.505576 1.198222 1.193471 1.335816 1.464922 1.755175 1.960437 1.772838 1.743156 1.689434 1.641465 2.093571 2.196971 2.262538 2.285983 2.092913 2.231350 2.205336 2.554666 1.780241 2.215942 2.500568 2.328093 2.464358 2.694032 2.274535 2.325357 2.514382 2.390635 1.828659 2.464988 2.563359 2.622018 2.618316 3.014239 2.901686 2.593037 2.769036 3.014939 3.049266 3.000383 2.563888 2.632003 2.737907 2.606649 2.698114 2.769309 2.673931 2.713468 2.905687 2.958279 3.445973 13.845881 13.891618 13.879140 29.679235 57.407756 57.411536 57.407868 57.400855 57.399953 57.388194 57.382178 57.385035 80.069787 495.088645</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.606766706010D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT872.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T21:32:32.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N 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="21">0.015242 0.009206 -0.547462 -0.325571 0.493999 -0.753616 -0.357493 -0.498793 -0.186524 -0.342129 0.209250 0.212627 0.244428 0.221542 0.263231 0.275114 0.248046 0.251194 0.233348 0.242394 0.091968</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="36">-9.93093 -9.92742 -9.92201 -9.91716 -9.91347 -7.68191 -5.70527 -5.70061 -5.69025 -0.86584 -0.75977 -0.73268 -0.70801 -0.66812 -0.60794 -0.57507 -0.55660 -0.53809 -0.47100 -0.45132 -0.42837 -0.41996 -0.39235 -0.38681 -0.37002 -0.35809 -0.35498 -0.34987 -0.32713 -0.31828 -0.30681 -0.28761 -0.25969 -0.23724 -0.20369 -0.20172</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.06543 -0.05216 -0.00106 0.01633 0.07043 0.08104 0.09180 0.10472 0.11269 0.12618 0.13424 0.13784 0.14927 0.16652 0.16878 0.17461 0.18598 0.19705 0.20265 0.22544 0.22877 0.25255 0.26471 0.26990 0.27370 0.29513 0.29850 0.31198 0.33333 0.33841 0.34816 0.36016 0.36371 0.37214 0.39844 0.40239 0.41757 0.41868 0.43094 0.45653 0.46954 0.49647 0.50654 0.54085 0.55211 0.56268 0.57025 0.59305 0.62293 0.62840 0.63899 0.63943 0.68735 0.72307 0.75796 0.84653 0.86884 0.88922 0.90794 0.92026 0.92832 0.97567 0.98577 1.02035 1.04450 1.06445 1.09783 1.11730 1.15653 1.18876 1.21389 1.24980 1.34819 1.39467 1.48680 5.11424 5.14692 5.15010 7.33480 22.33155 22.47665 22.52567 22.57745 22.61442 22.64183 22.65708 22.71635 31.51221 191.56223</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="130">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="130">-88.08006 -14.00121 -9.93798 -9.93722 -9.93606 -9.93093 -9.92742 -9.92201 -9.91716 -9.91347 -7.68191 -5.70527 -5.70061 -5.69025 -0.86584 -0.75977 -0.73268 -0.70801 -0.66812 -0.60794 -0.57507 -0.55660 -0.53809 -0.47100 -0.45132 -0.42837 -0.41996 -0.39235 -0.38681 -0.37002 -0.35809 -0.35498 -0.34987 -0.32713 -0.31828 -0.30681 -0.28761 -0.25969 -0.23724 -0.20369 -0.20172 -0.06543 -0.05216 -0.00106 0.01633 0.07043 0.08104 0.09180 0.10472 0.11269 0.12618 0.13424 0.13784 0.14927 0.16652 0.16878 0.17461 0.18598 0.19705 0.20265 0.22544 0.22877 0.25255 0.26471 0.26990 0.27370 0.29513 0.29850 0.31198 0.33333 0.33841 0.34816 0.36016 0.36371 0.37214 0.39844 0.40239 0.41757 0.41868 0.43094 0.45653 0.46954 0.49647 0.50654 0.54085 0.55211 0.56268 0.57025 0.59305 0.62293 0.62840 0.63899 0.63943 0.68735 0.72307 0.75796 0.84653 0.86884 0.88922 0.90794 0.92026 0.92832 0.97567 0.98577 1.02035 1.04450 1.06445 1.09783 1.11730 1.15653 1.18876 1.21389 1.24980 1.34819 1.39467 1.48680 5.11424 5.14692 5.15010 7.33480 22.33155 22.47665 22.52567 22.57745 22.61442 22.64183 22.65708 22.71635 31.51221 191.56223</array>
                        <matrix cols="130"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="130">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 0.00031 -0.00182 0.00001 0.00004 0.00589 0.01246 0.01079 0.01802 0.01634 0.00061 -0.00910 0.00246 0.00102 -0.00135 -0.00273 -0.00158 -0.00072 -0.00053 0.00622 0.00307 0.00044 -0.00229 -0.00639 -0.00102 0.00090 0.01067 0.00092 0.00064 -0.00007 0.00002 0.00035 -0.00064 -0.00152 0.01444 0.00022 -0.00118 0.00195 0.00015 -0.00032 0.00107 -0.00060 0.00030 -0.00029 0.00083 -0.00364 -0.00001 0.00274 0.00003 0.00000 0.00200 -0.00181 -0.00131 0.00127 0.00161 0.00142 0.00025 0.00165 -0.00083 0.00059 -0.00332 0.00124 -0.00108 0.00138 -0.00183 -0.00054 -0.00090 -0.00634 -0.00206 -0.00321 0.00176 0.01009 -0.00760 -0.00522 0.00236 0.00426 -0.00641 0.00168 -0.00884 -0.00124 -0.00450 -0.00168 -0.00267 0.00182 -0.01308 0.01389 -0.00140 0.00002 0.00447 -0.00049 0.00381 0.00982 0.00121 0.00676 -0.00176 -0.00025 -0.00258 -0.00218 -0.00108 -0.00016 0.00026 0.00096 0.00094 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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="130">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="130">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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="130">0.74103 1.22738 0.97707 1.00960 1.07160 0.88292 1.80186 1.79622 1.79802 0.21108 0.21121 0.21157 0.73575 0.67423 0.68835 0.76917 0.59053 0.61858 1.15981 0.83031 0.89468 0.73951 0.96914 1.11045 0.82938 0.03330 0.19909 0.23214 1.17426 0.81418 0.72047 0.70391 0.85570 0.93529 0.88455 0.07277 0.22971 0.14227 1.17434 0.81423 0.72836 0.59358 0.83509 0.93209 0.87905 0.01192 0.19935 0.14824 1.17442 0.81398 0.75794 0.39408 0.88909 0.91519 0.77269 -0.12788 -0.22446 0.15327 1.17436 0.81423 0.71597 0.79406 0.83196 0.95039 0.84425 0.10794 0.32090 0.16454 1.17442 0.81406 0.75680 0.53222 0.90262 0.93275 0.76950 0.07752 0.16609 0.20835 1.17442 0.81406 0.76204 0.54941 0.85699 0.95106 0.77590 0.17984 0.21022 0.22639 1.17441 0.81415 0.75744 0.50288 0.89860 0.93438 0.77770 0.02147 0.08516 0.22024 1.17444 0.81421 0.76855 0.49880 0.92681 0.87377 0.77859 0.15921 0.12649 0.21126 0.51138 0.28066 0.51200 0.27930 0.51041 0.24967 0.51306 0.27227 0.51082 0.23044 0.51026 0.21988 0.51529 0.24299 0.51679 0.23552 0.51377 0.25647 0.51617 0.24184 0.49442 0.41305</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N 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="21">-0.016192 0.002194 -0.533122 -0.316253 0.481679 -0.718610 -0.334333 -0.500322 -0.186426 -0.332135 0.207958 0.208699 0.239922 0.214670 0.258739 0.269859 0.241720 0.247686 0.229756 0.241989 0.092523</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.30632272e-02 1.21274741e+00 -4.25737600e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2111 3.0825 -1.0821</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2737</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.9119 -65.4531 -68.9911</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.7412 -5.3117 3.7438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.7932 6.6656 3.1276 -3.7412 -5.3117 3.7438</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-212.3313 6.4500 -20.5873 -26.4821 35.9809 -9.7360 -36.9485 1.0481 -8.3416 5.5789</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3924.1703 -326.7715 -273.1562 -27.0285 -194.5913 -51.1364 -4.7960 -99.7502 -11.9808 -632.5618 -613.9287 -99.5027 48.8007 -32.2054 10.3835</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">-763.664253</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.274E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.039E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.2810186,4.9557073,2.3253112,-2.7814705,-3.949147,2.7834484</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H11N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0830632 1.2127474 -0.4257376</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="4.70074553"
                        y3="0.0237758"
                        z3="0.98464017">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015909 0.000012833 0.000025044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003736 -0.000001464 0.000015832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004600 -0.000002623 0.000008448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000021233 0.000007497 0.000008340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003589 -0.000014208 -0.000009936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000007933 0.000009282 -0.000044110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001112 0.000002686 0.000001850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021780 -0.000004853 0.000012522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005309 -0.000000872 -0.000005268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003588 0.000000337 -0.000002389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001578 -0.000007193 -0.000006428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007641 -0.000008441 0.000008171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002238 0.000005656 0.000010289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002286 -0.000000524 -0.000012417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000347 0.000000544 -0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000620 0.000002930 0.000014024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005133 0.000000223 -0.000013008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002913 -0.000004451 0.000010596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003030 -0.000002558 -0.000006431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001719 -0.000005389 0.000004780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000038 0.000010587 -0.000017105</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.54379133"
                        y3="-1.23181527"
                        z3="0.19091208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.90558016"
                        y3="-0.04398036"
                        z3="-1.00903923"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.95033381"
                        y3="0.03861202"
                        z3="0.14396023"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52107307"
                        y3="-0.00084434"
                        z3="-0.49060745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.3912064"
                        y3="0.01521706"
                        z3="-0.38988172"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.14856967"
                        y3="1.21891503"
                        z3="-0.12837143"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27415553"
                        y3="-1.1908862"
                        z3="-0.3100378"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46172008"
                        y3="1.20212692"
                        z3="0.38982412"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.11885892"
                        y3="-0.0418314"
                        z3="0.53552954"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.07879464"
                        y3="0.79370652"
                        z3="-1.71383965"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.07119709"
                        y3="-0.9807822"
                        z3="-1.57583156"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.80040353"
                        y3="-0.80547356"
                        z3="0.84266506"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.77837938"
                        y3="0.96558489"
                        z3="0.72609352"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.59096263"
                        y3="0.8664988"
                        z3="-1.06333942"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.59792523"
                        y3="-0.91735815"
                        z3="-0.94302283"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.61619369"
                        y3="2.1693836"
                        z3="-0.25745806"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.84124945"
                        y3="-2.16224058"
                        z3="-0.5828278"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.97075431"
                        y3="2.12896615"
                        z3="0.67335849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.13761912"
                        y3="-0.09979624"
                        z3="0.93542169"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35975675"
                        y3="1.26422251"
                        z3="1.50165105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000269779</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H11NS)]</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="4.70075"
                        y3="0.02378"
                        z3="0.98464"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.54379"
                        y3="-1.23182"
                        z3="0.19091"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.90558"
                        y3="-0.04398"
                        z3="-1.00904"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.95033"
                        y3="0.03861"
                        z3="0.14396"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.52107"
                        y3="-0.00084"
                        z3="-0.49061"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.39121"
                        y3="0.01522"
                        z3="-0.38988"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.14857"
                        y3="1.21891"
                        z3="-0.12837"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27416"
                        y3="-1.19089"
                        z3="-0.31004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.46172"
                        y3="1.20213"
                        z3="0.38982"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.11886"
                        y3="-0.04183"
                        z3="0.53553"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.07879"
                        y3="0.79371"
                        z3="-1.71384"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.0712"
                        y3="-0.98078"
                        z3="-1.57583"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8004"
                        y3="-0.80547"
                        z3="0.84267"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.77838"
                        y3="0.96559"
                        z3="0.72609"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.59096"
                        y3="0.8665"
                        z3="-1.06334"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.59793"
                        y3="-0.91736"
                        z3="-0.94302"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.61619"
                        y3="2.16938"
                        z3="-0.25746"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.84125"
                        y3="-2.16224"
                        z3="-0.58283"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.97075"
                        y3="2.12897"
                        z3="0.67336"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.13762"
                        y3="-0.0998"
                        z3="0.93542"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35976"
                        y3="1.26422"
                        z3="1.50165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
               </bondArray>
               <formula concise="C8H11NS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">142.15729999999996</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/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/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-15228.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=000269779-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000269779</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">32 14 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="21">31.9720718 14.0030740 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="21">0 2 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="21">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">0.000106 0.000037 0.100869 0.037448</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.152558e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">536.9599313856</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="4.700746"
                                 y3="0.023776"
                                 z3="0.98464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.543791"
                                 y3="-1.231815"
                                 z3="0.190912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.90558"
                                 y3="-0.04398"
                                 z3="-1.009039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.950334"
                                 y3="0.038612"
                                 z3="0.14396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.521073"
                                 y3="-0.000844"
                                 z3="-0.490607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.391206"
                                 y3="0.015217"
                                 z3="-0.389882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.14857"
                                 y3="1.218915"
                                 z3="-0.128371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.274156"
                                 y3="-1.190886"
                                 z3="-0.310038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.46172"
                                 y3="1.202127"
                                 z3="0.389824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.118859"
                                 y3="-0.041831"
                                 z3="0.53553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.078795"
                                 y3="0.793707"
                                 z3="-1.71384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.071197"
                                 y3="-0.980782"
                                 z3="-1.575832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.800404"
                                 y3="-0.805474"
                                 z3="0.842665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.778379"
                                 y3="0.965585"
                                 z3="0.726094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.590963"
                                 y3="0.866499"
                                 z3="-1.063339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.597925"
                                 y3="-0.917358"
                                 z3="-0.943023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.616194"
                                 y3="2.169384"
                                 z3="-0.257458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.841249"
                                 y3="-2.162241"
                                 z3="-0.582828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.970754"
                                 y3="2.128966"
                                 z3="0.673358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.137619"
                                 y3="-0.099796"
                                 z3="0.935422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.359757"
                                 y3="1.264223"
                                 z3="1.501651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 7.395257 0.000000 4.287497 3.840442 0.000000 2.876061 4.670476 1.558120 0.000000 5.426265 2.463970 1.518542 2.551879 0.000000 1.898494 6.092339 2.562264 1.536765 3.913608 0.000000 6.073026 2.838073 2.567102 3.327234 1.418725 4.703918 0.000000 6.233061 1.365503 2.560321 3.480677 1.419838 4.819405 2.419900 0.000000 7.283079 2.443435 3.853350 4.569512 2.447123 6.022744 1.411797 2.761635 0.000000 7.832766 1.365843 4.310662 5.084930 2.793408 6.575758 2.431519 2.332004 1.414388 0.000000 4.581825 4.566612 1.108362 2.186589 2.164991 2.775996 2.766888 3.383142 4.138533 4.835089 0.000000 4.553985 4.031444 1.107376 2.183971 2.161785 2.789432 3.444006 2.673398 4.594605 4.784981 1.779864 0.000000 3.019900 4.413454 2.193032 1.105961 2.795407 2.173329 3.706415 3.306083 4.732994 4.987648 3.100616 2.532114 0.000000 3.081246 4.878129 2.188992 1.108029 2.775216 2.179407 3.059627 3.878390 4.259985 5.003413 2.544059 3.096339 1.775028 0.000000 2.477099 6.603883 2.836054 2.198779 4.241361 1.103688 4.843711 5.335698 6.233723 6.957238 2.596043 3.166120 3.103940 2.548990 0.000000 2.412018 6.253428 2.831231 2.193164 4.243916 1.103809 5.268447 4.920636 6.556523 6.933098 3.141324 2.605537 2.536194 3.105185 1.787923 0.000000 5.866540 3.935076 2.789202 3.359820 2.184787 4.551618 1.097032 3.424484 2.181863 3.432438 2.624219 3.809061 3.987480 2.854906 4.477401 5.268470 0.000000 6.160303 2.088783 2.778506 3.628348 2.186928 4.763636 3.425375 1.097886 3.858879 3.306716 3.701808 2.457509 3.294113 4.284743 5.389681 4.624472 4.349654 0.000000 7.961195 3.421973 4.751644 5.372797 3.448455 6.787706 2.188908 3.855766 1.094777 2.180204 4.886766 5.573756 5.603887 4.889836 6.904062 7.418916 2.532194 4.952500 0.000000 8.839366 2.091901 5.405358 6.140744 3.888799 7.645447 3.435850 3.307729 2.191191 1.095968 5.918438 5.849299 5.980527 6.014806 8.041129 8.002225 4.355752 4.174304 2.529354 0.000000 1.386464 7.457025 4.466128 3.025023 5.421438 2.464955 5.744623 6.407086 6.911770 7.653030 4.617952 5.032452 3.356813 2.711860 2.707102 3.363943 5.354799 6.567813 7.427667 8.624764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H11NS</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="-4.105583"
                                 y3="0.138345"
                                 z3="-0.634416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.186952"
                                 y3="-1.089856"
                                 z3="-0.617765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.199939"
                                 y3="-0.392175"
                                 z3="1.052925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.311126"
                                 y3="-0.011776"
                                 z3="0.029061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.193411"
                                 y3="-0.162596"
                                 z3="0.494498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.717997"
                                 y3="-0.227261"
                                 z3="0.608652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.784562"
                                 y3="1.126786"
                                 z3="0.46596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.948351"
                                 y3="-1.229549"
                                 z3="-0.060135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.065315"
                                 y3="1.29575"
                                 z3="-0.103506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.727139"
                                 y3="0.164504"
                                 z3="-0.635262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.341357"
                                 y3="0.203266"
                                 z3="1.977002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.321349"
                                 y3="-1.456338"
                                 z3="1.334171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.192521"
                                 y3="-0.61574"
                                 z3="-0.889802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.184171"
                                 y3="1.047546"
                                 z3="-0.270016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.887898"
                                 y3="0.389442"
                                 z3="1.508062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.881283"
                                 y3="-1.284608"
                                 z3="0.880221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.249697"
                                 y3="1.985204"
                                 z3="0.890832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.543355"
                                 y3="-2.249997"
                                 z3="-0.055915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.54619"
                                 y3="2.278764"
                                 z3="-0.134812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.721409"
                                 y3="0.25194"
                                 z3="-1.087952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.80971"
                                 y3="1.483914"
                                 z3="-0.789936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H11NS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">142.15729999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H11NS/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,7,3,10,6,8,5,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.2/rA:21SN2CCC3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s1s4;s5;s2s5;s7;s2s9;s3;s3;s4;s4;s6;s6;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2684597 0.3877102 0.3769154</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= 3741 NPrTT= 18387 LenC2= 3455 LenP2D= 11946.</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= 130 RedAO= T EigKep= 1.78D-03 NBF= 130</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130</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= 127 127 127 127 127 MxSgAt= 21 MxSgA2= 21.</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">-763.522171889166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.564262488953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042090599786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.652011962460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087749473507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.657101916371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005089953911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.663618930102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006517013732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664206711526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000587781424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664235950435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029238909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664243309046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007358611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261146104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017837058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261141308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261244495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261360257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261364631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261364940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261364964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.664261364979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-763.664261365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.606766396316e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.868572683154e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.072718507723e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=37451918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       71068 IEndB=       71068 NGot=   402653184 MDV=   366325247</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   366325247 LenY=   366307906</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=   8515 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 402652840 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=37387146.</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= 8515 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 1.98D+02 5.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 5.18D+01 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.59D-01 4.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 6.77D-05 7.94D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 1.17D-08 1.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 1.02D-12 1.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 3.72D-16 1.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 292 with 66 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 104.76 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">140.243 4.459 101.434 -7.587 0.441 72.603</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">218.020 8.957 210.147 -23.292 7.176 125.138</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">PT538.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T21:34:51.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-88.08006 -14.00121 -9.93798 -9.93723 -9.93606 -9.93094 -9.92743 -9.92201 -9.91716 -9.91347 -7.68191 -5.70527 -5.70061 -5.69026 -0.86585 -0.75977 -0.73268 -0.70801 -0.66812 -0.60794 -0.57507 -0.55660 -0.53809 -0.47100 -0.45132 -0.42837 -0.41996 -0.39236 -0.38681 -0.37002 -0.35809 -0.35498 -0.34987 -0.32713 -0.31828 -0.30681 -0.28761 -0.25969 -0.23724 -0.20370 -0.20172</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.06544 -0.05216 -0.00106 0.01633 0.07043 0.08103 0.09180 0.10473 0.11269 0.12618 0.13424 0.13784 0.14926 0.16652 0.16878 0.17461 0.18598 0.19705 0.20265 0.22544 0.22875 0.25253 0.26471 0.26990 0.27370 0.29513 0.29851 0.31196 0.33331 0.33839 0.34816 0.36016 0.36371 0.37213 0.39843 0.40237 0.41758 0.41866 0.43091 0.45654 0.46954 0.49647 0.50654 0.54085 0.55211 0.56269 0.57025 0.59304 0.62289 0.62841 0.63899 0.63943 0.68738 0.72306 0.75795 0.84651 0.86883 0.88922 0.90795 0.92025 0.92832 0.97567 0.98577 1.02034 1.04450 1.06444 1.09783 1.11729 1.15652 1.18876 1.21390 1.24980 1.34817 1.39466 1.48676 5.11423 5.14693 5.15008 7.33480 22.33155 22.47665 22.52567 22.57745 22.61442 22.64184 22.65708 22.71634 31.51220 191.56223</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">S N 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="21">-0.016172 0.002209 -0.533146 -0.316176 0.481685 -0.718639 -0.334334 -0.500371 -0.186423 -0.332134 0.207949 0.208706 0.239895 0.214661 0.258734 0.269858 0.241740 0.247689 0.229775 0.241983 0.092511</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">S N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.076339 0.002209 -0.116492 0.138380 0.481685 -0.190046 -0.092594 -0.252682 0.043352 -0.090151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.19826909e-02 1.03705111e+00 7.60331792e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.40243346e+02 4.45891826e+00 1.01434467e+02 -7.58670499e+00 4.41401808e-01 7.26032515e+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">-14.8752 -6.7218 -0.0008 -0.0008 -0.0007 5.5892 21.7765 62.0800 67.8722</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">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="57">20.6634 61.9106 67.7950 102.8511 187.5693 215.8285 246.1876 316.1619 339.8398 398.0950 503.9181 578.6632 620.2864 682.8308 724.1744 731.3938 775.3127 802.2763 828.6463 872.7836 923.2083 938.8880 986.3065 1003.6569 1012.9718 1029.3663 1042.1273 1058.8309 1109.6780 1136.4550 1193.3213 1230.0683 1236.4728 1253.7995 1283.1380 1298.1057 1311.7263 1333.6677 1341.7876 1415.4427 1449.2521 1458.4357 1466.8187 1480.8407 1557.5762 1586.9605 2428.9325 2976.1458 2989.5368 3020.5435 3028.2665 3055.7337 3095.2978 3111.1124 3121.7408 3133.5013 3162.9506</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">3.8395 3.1741 2.5669 2.7006 3.4019 1.1824 5.6426 2.6814 3.1450 3.2282 3.9671 5.5316 7.1446 3.4821 1.8263 1.1929 1.2412 2.2432 2.7048 1.2516 1.3653 1.4846 1.4131 3.5058 3.8562 3.1568 1.7335 3.0684 1.4454 1.1595 1.4663 1.6281 1.3446 1.3091 1.0984 1.3441 6.3264 1.4003 1.2307 2.0622 1.0832 2.1439 1.0990 1.0997 5.4679 5.9514 1.0383 1.0596 1.0620 1.0596 1.0979 1.1028 1.1071 1.0910 1.0891 1.0909 1.0998</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0010 0.0072 0.0070 0.0168 0.0705 0.0325 0.2015 0.1579 0.2140 0.3014 0.5935 1.0913 1.6196 0.9566 0.5643 0.3760 0.4396 0.8507 1.0943 0.5617 0.6856 0.7710 0.8099 2.0807 2.3313 1.9708 1.1092 2.0268 1.0487 0.8823 1.2302 1.4514 1.2112 1.2125 1.0655 1.3345 6.4135 1.4675 1.3055 2.4343 1.3404 2.6868 1.3932 1.4209 7.8157 8.8309 3.6092 5.5295 5.5925 5.6957 5.9318 6.0671 6.2495 6.2218 6.2535 6.3111 6.4827</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.2008 1.8359 0.6277 1.0220 1.1751 29.6728 0.2014 0.1930 2.4154 3.5237 5.2808 0.3514 3.5281 8.3267 38.5321 3.5785 6.1878 21.0731 9.5545 4.1044 1.4969 0.4457 0.0838 7.1128 3.3338 0.9876 2.8661 2.0442 11.1594 2.0915 2.4116 0.8788 5.7459 6.7204 0.8611 17.7282 0.5380 0.8863 1.3246 19.7799 3.2649 25.0826 1.8684 15.7548 4.8111 2.1814 30.3643 19.4073 23.6317 32.2410 8.3909 16.3875 24.9591 26.5660 8.5311 17.8470 27.1803</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3591">-0.02 0.12 0.05 0.15 0.00 0.16 0.00 -0.14 -0.08 -0.01 0.00 -0.02 0.00 -0.07 -0.05 -0.01 -0.09 -0.03 -0.13 -0.01 -0.16 0.13 -0.06 0.11 -0.11 0.05 -0.11 0.03 0.05 0.05 0.00 -0.27 0.00 0.00 -0.18 -0.22 -0.02 0.13 -0.11 -0.02 0.04 0.14 0.01 -0.24 0.07 -0.01 -0.13 -0.20 -0.23 -0.02 -0.29 0.23 -0.09 0.20 -0.21 0.09 -0.20 0.05 0.10 0.10 -0.04 0.15 0.29 -0.11 -0.03 0.08 0.09 0.01 0.04 -0.01 -0.02 -0.14 -0.03 -0.08 -0.14 0.00 -0.01 -0.10 -0.01 0.17 0.03 0.01 -0.01 -0.02 0.04 0.00 -0.07 0.06 0.00 0.09 0.10 0.01 0.13 -0.03 0.01 -0.16 0.00 -0.01 -0.10 -0.16 -0.25 -0.04 0.05 -0.14 -0.33 0.13 0.40 -0.10 -0.06 0.25 0.30 -0.02 -0.02 -0.04 0.04 0.00 -0.13 0.07 0.00 0.16 0.15 0.01 0.22 0.01 -0.10 -0.33 -0.07 -0.05 0.04 0.01 -0.04 0.04 -0.01 0.10 -0.07 -0.03 0.17 -0.02 0.00 0.06 -0.06 0.00 -0.12 -0.06 0.07 0.03 -0.03 -0.03 0.03 -0.03 0.11 -0.04 0.03 0.08 -0.07 0.07 0.02 0.06 -0.03 -0.04 0.09 -0.12 0.05 0.35 -0.13 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