<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="9.27058"
                        y3="0.20929"
                        z3="-0.15006"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.07194"
                        y3="-0.47922"
                        z3="0.00858"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.25851"
                        y3="-0.48247"
                        z3="0.0126"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.5616"
                        y3="1.34457"
                        z3="-0.02412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.53995"
                        y3="0.46234"
                        z3="0.04007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.78873"
                        y3="-0.42722"
                        z3="0.06088"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2622"
                        y3="-0.38329"
                        z3="0.01761"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.06964"
                        y3="0.4223"
                        z3="0.09141"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.97504"
                        y3="0.5080"
                        z3="-0.00394"/>
                  <atom elementType="C"
                        id="a10"
                        x3="6.54324"
                        y3="0.27801"
                        z3="0.12867"/>
                  <atom elementType="C"
                        id="a11"
                        x3="7.69174"
                        y3="-0.69019"
                        z3="-0.14353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.34499"
                        y3="-0.00377"
                        z3="-0.0051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3671"
                        y3="-0.98007"
                        z3="0.00259"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.68665"
                        y3="-0.52903"
                        z3="-0.01074"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.93889"
                        y3="0.86109"
                        z3="-0.0307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.8634"
                        y3="1.75112"
                        z3="-0.03681"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.82625"
                        y3="-1.49067"
                        z3="-0.00491"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.53567"
                        y3="1.13057"
                        z3="0.92373"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.56712"
                        y3="1.12818"
                        z3="-0.84567"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.80529"
                        y3="-1.08603"
                        z3="-0.83232"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.75657"
                        y3="-1.10802"
                        z3="0.93291"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.22071"
                        y3="-1.05745"
                        z3="0.89735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.25321"
                        y3="-1.05687"
                        z3="-0.86378"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.07624"
                        y3="1.07611"
                        z3="0.9901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.09785"
                        y3="1.09548"
                        z3="-0.7952"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.07791"
                        y3="1.14788"
                        z3="0.88799"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.06938"
                        y3="1.11563"
                        z3="-0.91911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2071"
                        y3="-1.18839"
                        z3="0.75517"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.53972"
                        y3="1.08932"
                        z3="-0.63702"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.66636"
                        y3="0.77518"
                        z3="1.11552"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.57943"
                        y3="-1.15463"
                        z3="-1.1480"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.71635"
                        y3="-1.52597"
                        z3="0.57745"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.10758"
                        y3="-2.03323"
                        z3="0.01757"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.95844"
                        y3="1.23131"
                        z3="-0.04154"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.3941"
                        y3="0.46231"
                        z3="1.16866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.01721"
                        y3="2.83683"
                        z3="-0.05233"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.50129"
                        y3="-2.53979"
                        z3="0.02015"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.47671"
                        y3="-1.33327"
                        z3="0.86858"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.45431"
                        y3="-1.36884"
                        z3="-0.9004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.2168999999999</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/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/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-12181.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=000218809.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">000218809</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 35 9 12 8 10 28 12 16 6 7 18 19 8 20 21 9 22 23 24 25 26 27 11 29 30 31 32 13 14 33 15 17 16 34 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8171 1.3484 1.4758 1.359 1.4961 1.4974 1.0259 1.3658 1.3639 1.5334 1.5324 1.1079 1.1084 1.5373 1.11 1.1068 1.525 1.1091 1.1093 1.1114 1.1136 1.1025 1.1026 1.5266 1.1156 1.1119 1.1123 1.1041 1.4135 1.3946 1.0848 1.413 1.4911 1.396 1.0847 1.0967 1.0986 1.1004 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">11 9 8 8 10 12 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 3 3 3 6 6 24 2 2 2 7 7 26 3 3 3 11 11 29 1 1 1 10 10 31 2 2 4 12 12 14 13 13 15 14 14 16 4 4 15 14 14 14 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">35 12 10 28 28 16 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 29 30 29 30 30 10 31 32 31 32 32 4 13 13 14 33 33 15 17 17 16 34 34 15 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">99.7268 117.5249 111.7511 109.7673 109.6546 116.4743 111.0469 110.0133 109.8391 109.9565 109.89 105.9704 110.9932 110.2153 110.1134 109.3617 110.3946 105.6259 110.7425 110.7926 110.699 109.6406 109.6989 105.1193 109.0799 113.1819 107.6691 110.249 109.8377 106.7398 102.235 108.181 108.1861 113.7954 113.7812 110.1 108.0322 108.2658 113.0097 109.9525 111.0107 106.5194 109.8999 106.9276 110.9592 110.4788 112.3614 106.0137 119.6105 115.8281 124.5614 117.4366 119.8457 122.7177 119.1598 120.9654 119.8749 119.3257 120.2456 120.4287 123.0423 115.4114 121.5464 112.948 111.2608 111.1965 107.0584 107.0427 107.0215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">35 35 35 12 12 12 9 9 10 10 10 28 28 28 8 8 8 28 28 28 16 16 12 12 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 29 29 29 30 30 30 2 2 4 4 12 12 33 33 13 13 17 17 13 13 13 15 15 15 14 14 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">11 11 11 9 9 9 12 12 8 8 8 8 8 8 10 10 10 10 10 10 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">10 31 32 7 26 27 4 13 6 24 25 6 24 25 11 29 30 11 29 30 2 13 15 36 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 3 24 25 3 24 25 3 24 25 2 26 27 2 26 27 2 26 27 1 31 32 1 31 32 1 31 32 14 33 14 33 15 17 15 17 16 34 16 34 37 38 39 37 38 39 4 36 4 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">72.2872 -167.7722 -52.5981 179.9696 59.5877 -59.6626 -0.2582 179.7767 -176.2465 -53.1191 64.6071 -54.3631 68.7643 -173.5095 -172.7227 -53.6869 64.054 65.3291 -175.6351 -57.8942 -179.9883 -0.0265 0.0195 -179.9821 -179.68 59.0071 -57.1306 -57.7175 -179.0305 64.8319 58.5596 -62.7534 -178.891 -179.9623 58.1498 -58.0643 58.0421 -63.8458 179.9401 -58.2316 179.8805 63.6664 -176.0131 59.1271 -58.2247 -54.2002 -179.06 63.5882 61.6006 -63.2592 179.389 -178.7358 -62.341 64.8699 -56.1749 60.22 -172.5692 58.7817 175.1765 -57.6126 175.3838 57.6261 -60.5419 57.4245 -60.3332 -178.5012 -60.187 -177.9446 63.8874 179.9877 -0.0585 0.0246 179.9784 -0.0147 179.9544 -179.9671 0.002 0.0089 179.9852 -179.9605 0.0158 0.5511 120.9865 -119.8178 -179.4801 -59.0447 60.151 -0.0116 179.9901 -179.9878 0.0139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11325 NPrTT= 55700 LenC2= 8402 LenP2D= 26287.</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= 222 RedAO= T EigKep= 1.58D-03 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 7 out of a maximum of 209</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="111">0.00268 0.00290 0.00291 0.00328 0.00338 0.00408 0.00423 0.00434 0.00688 0.00878 0.01340 0.01560 0.01985 0.02001 0.02047 0.02072 0.02114 0.02153 0.02195 0.02230 0.03463 0.03500 0.03651 0.04126 0.04281 0.04471 0.04794 0.04808 0.04839 0.05100 0.05331 0.05381 0.05513 0.05719 0.07195 0.07334 0.08120 0.08315 0.08325 0.08681 0.08950 0.11086 0.11466 0.11811 0.12069 0.12196 0.12203 0.12493 0.12628 0.13461 0.13897 0.15262 0.15999 0.16000 0.16003 0.16005 0.16046 0.16602 0.19605 0.20989 0.21899 0.21924 0.21989 0.22008 0.22222 0.22287 0.22545 0.23432 0.23898 0.24700 0.25016 0.25761 0.26422 0.28407 0.28643 0.29157 0.29355 0.29646 0.29960 0.32059 0.32222 0.32251 0.32397 0.32463 0.32568 0.32639 0.32681 0.32754 0.32792 0.32847 0.32940 0.33173 0.33357 0.33403 0.33559 0.33630 0.33720 0.33738 0.33953 0.34059 0.35439 0.35557 0.37968 0.41007 0.42758 0.43483 0.44933 0.46517 0.49879 0.51557 0.53545</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.35276964D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00138403 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000044 0.00000044</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">3.58460 2.62050 2.80994 2.62511 2.79775 2.79210 1.94689 2.56256 2.58727 2.91919 2.92210 2.09764 2.09735 2.91202 2.09198 2.09963 2.89025 2.09241 2.09193 2.11739 2.09444 2.09055 2.09035 2.90501 2.09009 2.11688 2.08127 2.08648 2.68634 2.66175 2.06663 2.69721 2.86512 2.65639 2.06913 2.07102 2.08415 2.08991 2.09006 1.67739 2.04080 2.01235 1.94125 1.95039 2.03761 1.96504 1.91057 1.90640 1.91150 1.91104 1.85610 1.96793 1.92280 1.90472 1.89596 1.90889 1.86042 1.94773 1.91911 1.91868 1.90526 1.90551 1.86564 1.93742 1.96821 1.88186 1.90500 1.90903 1.85996 1.86103 1.90170 1.90193 1.95879 1.95819 1.88111 1.91909 1.88995 1.98073 1.89929 1.91296 1.85934 1.96635 1.83211 1.89086 1.92483 1.95099 1.89367 2.08376 2.03492 2.16450 2.07326 2.08270 2.12722 2.05418 2.12074 2.10826 2.08044 2.10687 2.09587 2.15637 2.01727 2.10955 1.94902 1.93685 1.93655 1.88513 1.88470 1.86857 1.10039 -3.08775 -1.06730 -3.13531 1.03011 -1.01814 -0.00315 3.13810 3.11954 -1.01975 1.02881 -0.91994 1.22396 -3.01066 -2.93901 -0.86589 1.19461 1.10500 -3.10506 -1.04456 3.14115 -0.00007 0.00014 -3.14157 -3.13870 1.02320 -1.01376 -1.00823 -3.12951 1.11671 1.01755 -1.10374 -3.14070 -3.13454 1.03176 -1.01763 1.01869 -1.09819 3.13560 -1.01024 -3.12712 1.10667 -3.14140 0.96181 -1.06695 -1.00497 3.09824 1.06947 1.01920 -1.16077 3.09365 3.14151 -1.06065 1.06055 -1.01677 1.06425 -3.09773 1.01697 3.09799 -1.06399 3.10592 1.06521 -1.04309 1.03854 -1.00217 -3.11047 -0.98845 -3.02916 1.14573 -3.14117 -0.00011 0.00006 3.14112 -0.00012 3.14076 -3.14116 -0.00028 0.00018 3.14156 -3.14070 0.00067 0.00825 2.11262 -2.09538 -3.13408 -1.02971 1.04548 -0.00020 3.14151 -3.14158 0.00013</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00030 0.00000 0.00005 -0.00014 0.00000 0.00003 0.00002 0.00008 0.00002 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 0.00005 0.00003 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00003 0.00003 0.00002 0.00007 0.00014 0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00008 0.00004 0.00001 -0.00004 -0.00005 -0.00005 0.00002 0.00004 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00013 0.00006 0.00014 -0.00008 -0.00005 -0.00021 0.00002 0.00003 -0.00006 0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00003 0.00005 0.00003 0.00004 -0.00005 -0.00005 -0.00003 0.00023 0.00025 0.00011 0.00005 0.00007 0.00000 0.00009 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00005 0.00064 0.00063 0.00066 0.00062 0.00062 0.00065 -0.00007 0.00000 0.00001 -0.00002 -0.00009 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00009 -0.00006 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00008 -0.00004 -0.00003 -0.00006 -0.00003 0.00038 0.00033 0.00035 0.00036 0.00031 0.00034 0.00034 0.00029 0.00031 0.00007 0.00003 0.00012 0.00014 0.00011 0.00020 0.00003 0.00000 0.00008 -0.00030 -0.00040 -0.00005 -0.00030 -0.00041 -0.00006 -0.00030 -0.00041 -0.00006 0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">-0.00045 0.00014 0.00003 -0.00025 -0.00010 -0.00012 -0.00003 0.00007 -0.00001 -0.00001 -0.00008 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00004 -0.00003 0.00004 0.00003 0.00002 -0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00024 -0.00004 0.00020 0.00006 0.00011 -0.00001 0.00002 -0.00002 -0.00004 0.00004 0.00003 -0.00003 -0.00004 0.00002 0.00001 -0.00005 0.00002 0.00005 0.00003 0.00006 0.00003 -0.00003 -0.00008 0.00000 0.00002 0.00007 0.00005 -0.00009 -0.00006 0.00001 -0.00005 -0.00005 -0.00004 0.00007 0.00004 0.00003 -0.00001 -0.00005 0.00013 -0.00004 -0.00001 -0.00002 0.00029 0.00022 0.00010 -0.00018 -0.00020 -0.00021 -0.00004 0.00010 -0.00006 0.00007 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00004 0.00006 0.00005 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00051 -0.00044 -0.00053 0.00043 0.00041 0.00043 -0.00009 0.00037 -0.00030 -0.00035 -0.00027 0.00007 0.00002 0.00011 0.00174 0.00166 0.00167 0.00139 0.00131 0.00132 0.00031 -0.00018 -0.00007 0.00016 0.00007 0.00015 0.00007 0.00012 0.00021 0.00013 0.00005 0.00013 0.00005 0.00022 0.00020 0.00015 0.00019 0.00018 0.00013 0.00020 0.00018 0.00013 0.00044 0.00040 0.00047 0.00039 0.00035 0.00043 0.00044 0.00040 0.00047 0.00009 0.00003 0.00015 0.00016 0.00010 0.00022 0.00009 0.00003 0.00015 -0.00030 -0.00063 -0.00011 -0.00021 -0.00054 -0.00002 -0.00015 -0.00049 0.00004 -0.00021 -0.00023 0.00026 0.00024 -0.00009 -0.00010 -0.00007 -0.00008 -0.00013 -0.00008 -0.00012 -0.00007 -0.00027 -0.00028 -0.00029 -0.00028 -0.00029 -0.00030 0.00022 -0.00001 0.00017 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">3.58415 2.62064 2.80997 2.62487 2.79765 2.79197 1.94686 2.56263 2.58726 2.91918 2.92202 2.09765 2.09736 2.91205 2.09199 2.09964 2.89027 2.09241 2.09194 2.11741 2.09444 2.09054 2.09034 2.90510 2.09005 2.11685 2.08131 2.08651 2.68636 2.66171 2.06666 2.69725 2.86511 2.65638 2.06914 2.07103 2.08417 2.08993 2.09007 1.67763 2.04076 2.01255 1.94131 1.95050 2.03760 1.96506 1.91055 1.90636 1.91154 1.91107 1.85606 1.96789 1.92282 1.90473 1.89590 1.90891 1.86048 1.94776 1.91917 1.91871 1.90522 1.90543 1.86564 1.93744 1.96828 1.88192 1.90491 1.90897 1.85998 1.86098 1.90165 1.90188 1.95886 1.95824 1.88114 1.91908 1.88989 1.98086 1.89926 1.91295 1.85932 1.96664 1.83232 1.89096 1.92465 1.95079 1.89345 2.08372 2.03502 2.16444 2.07333 2.08268 2.12718 2.05416 2.12077 2.10825 2.08043 2.10682 2.09594 2.15641 2.01721 2.10956 1.94903 1.93685 1.93656 1.88511 1.88470 1.86855 1.09987 -3.08819 -1.06783 -3.13488 1.03053 -1.01771 -0.00323 3.13847 3.11923 -1.02010 1.02854 -0.91987 1.22398 -3.01056 -2.93727 -0.86423 1.19628 1.10639 -3.10375 -1.04324 3.14146 -0.00025 0.00007 -3.14141 -3.13863 1.02335 -1.01369 -1.00811 -3.12931 1.11684 1.01760 -1.10361 -3.14064 -3.13433 1.03196 -1.01748 1.01889 -1.09801 3.13573 -1.01004 -3.12694 1.10680 -3.14097 0.96220 -1.06649 -1.00458 3.09859 1.06990 1.01964 -1.16037 3.09412 -3.14159 -1.06063 1.06070 -1.01661 1.06435 -3.09751 1.01706 3.09802 -1.06384 3.10562 1.06457 -1.04320 1.03833 -1.00271 -3.11048 -0.98861 -3.02965 1.14577 -3.14138 -0.00035 0.00033 3.14136 -0.00021 3.14066 -3.14123 -0.00036 0.00005 3.14148 -3.14082 0.00061 0.00797 2.11234 -2.09567 -3.13436 -1.03000 1.04518 0.00002 3.14150 -3.14141 0.00007</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">0.000072 0.000011 0.006401 0.001384</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">-9.229657e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">11 35 9 12 8 10 28 12 16 6 7 18 19 8 20 21 9 22 23 24 25 26 27 11 29 30 31 32 13 14 33 15 17 16 34 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8969 1.3867 1.487 1.3892 1.4805 1.4775 1.0302 1.3561 1.3691 1.5448 1.5463 1.11 1.1099 1.541 1.107 1.1111 1.5295 1.1073 1.107 1.1205 1.1083 1.1063 1.1062 1.5373 1.106 1.1202 1.1014 1.1041 1.4215 1.4085 1.0936 1.4273 1.5162 1.4057 1.0949 1.0959 1.1029 1.1059 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="69">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">11 9 8 8 10 12 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 3 3 3 6 6 24 2 2 2 7 7 26 3 3 3 11 11 29 1 1 1 10 10 31 2 2 4 12 12 14 13 13 15 14 14 16 4 4 15 14 14 14 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">35 12 10 28 28 16 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 11 29 30 29 30 30 10 31 32 31 32 32 4 13 13 14 33 33 15 17 17 16 34 34 15 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">96.1074 116.9291 115.2991 111.2256 111.7492 116.7464 112.5884 109.4676 109.2288 109.5207 109.4947 106.3465 112.7542 110.1684 109.1323 108.6303 109.3715 106.5944 111.597 109.9568 109.9323 109.1632 109.1777 106.8936 111.0063 112.7699 107.8229 109.1483 109.3794 106.5681 106.6292 108.9593 108.9723 112.2304 112.1962 107.7794 109.9558 108.2859 113.4873 108.8216 109.6046 106.5326 112.6635 104.972 108.3384 110.2846 111.7836 108.4991 119.3908 116.5924 124.0168 118.7893 119.3302 121.8805 117.6961 121.5095 120.7944 119.2007 120.7147 120.0846 123.5507 115.5809 120.8684 111.6704 110.9733 110.9559 108.01 107.9855 107.0613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">35 35 35 12 12 12 9 9 10 10 10 28 28 28 8 8 8 28 28 28 16 16 12 12 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 29 29 29 30 30 30 2 2 4 4 12 12 33 33 13 13 17 17 13 13 13 15 15 15 14 14 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">11 11 11 9 9 9 12 12 8 8 8 8 8 8 10 10 10 10 10 10 12 12 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">10 31 32 7 26 27 4 13 6 24 25 6 24 25 11 29 30 11 29 30 2 13 15 36 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 3 24 25 3 24 25 3 24 25 2 26 27 2 26 27 2 26 27 1 31 32 1 31 32 1 31 32 14 33 14 33 15 17 15 17 16 34 16 34 37 38 39 37 38 39 4 36 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">63.0476 -176.9153 -61.152 -179.64 59.0212 -58.3349 -0.1803 179.7999 178.7364 -58.4274 58.9466 -52.7086 70.1276 -172.4984 -168.393 -49.6116 68.4463 63.3119 -177.9067 -59.8489 179.9749 -0.0038 0.0079 -179.9985 -179.8343 58.6249 -58.0841 -57.7673 -179.308 63.9829 58.3011 -63.2396 -179.9487 -179.5961 59.1156 -58.3062 58.3669 -62.9214 179.6568 -57.8823 -179.1706 63.4076 -179.9891 55.1074 -61.132 -57.5807 177.5158 61.2764 58.396 -66.5075 177.2531 -180.0048 -60.771 60.765 -58.2567 60.9771 -177.4868 58.268 177.5018 -60.9621 177.9559 61.0318 -59.7647 59.504 -57.42 -178.2165 -56.6342 -173.5582 65.6453 -179.9757 -0.0063 0.0035 179.9729 -0.0067 179.9525 -179.9753 -0.0161 0.0105 179.9981 -179.949 0.0386 0.4724 121.0442 -120.0563 -179.5697 -58.9979 59.9017 -0.0116 179.9952 -179.9993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="9.270583"
                                 y3="0.209293"
                                 z3="-0.150064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.071944"
                                 y3="-0.479221"
                                 z3="0.008582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.258509"
                                 y3="-0.482466"
                                 z3="0.012595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.561604"
                                 y3="1.344571"
                                 z3="-0.024123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.539953"
                                 y3="0.462339"
                                 z3="0.040068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.788731"
                                 y3="-0.427221"
                                 z3="0.060881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.262195"
                                 y3="-0.383293"
                                 z3="0.017614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.069637"
                                 y3="0.422297"
                                 z3="0.091409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.975038"
                                 y3="0.508003"
                                 z3="-0.003938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.543242"
                                 y3="0.278005"
                                 z3="0.128665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.691735"
                                 y3="-0.690186"
                                 z3="-0.143525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.344994"
                                 y3="-0.003766"
                                 z3="-0.005095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.367097"
                                 y3="-0.980069"
                                 z3="0.002594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.686653"
                                 y3="-0.529026"
                                 z3="-0.010743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.938889"
                                 y3="0.861091"
                                 z3="-0.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.863398"
                                 y3="1.751117"
                                 z3="-0.03681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.826251"
                                 y3="-1.490669"
                                 z3="-0.004913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.535669"
                                 y3="1.130571"
                                 z3="0.923733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.567117"
                                 y3="1.128179"
                                 z3="-0.845672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.805287"
                                 y3="-1.08603"
                                 z3="-0.832315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.756565"
                                 y3="-1.108021"
                                 z3="0.932911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.220714"
                                 y3="-1.057451"
                                 z3="0.897347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.253213"
                                 y3="-1.056872"
                                 z3="-0.863783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.076243"
                                 y3="1.07611"
                                 z3="0.990096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.097846"
                                 y3="1.095482"
                                 z3="-0.7952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.077914"
                                 y3="1.147876"
                                 z3="0.887987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.069376"
                                 y3="1.115632"
                                 z3="-0.919109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.207104"
                                 y3="-1.188392"
                                 z3="0.755168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.539716"
                                 y3="1.089321"
                                 z3="-0.637016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.666357"
                                 y3="0.775178"
                                 z3="1.115515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.579429"
                                 y3="-1.154632"
                                 z3="-1.147998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.716352"
                                 y3="-1.525968"
                                 z3="0.577447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.107582"
                                 y3="-2.033229"
                                 z3="0.017568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.95844"
                                 y3="1.231308"
                                 z3="-0.041537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.394098"
                                 y3="0.462312"
                                 z3="1.168659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.017212"
                                 y3="2.836827"
                                 z3="-0.052326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.501289"
                                 y3="-2.539791"
                                 z3="0.020146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.476708"
                                 y3="-1.333268"
                                 z3="0.868582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.454306"
                                 y3="-1.368838"
                                 z3="-0.900401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.2168999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-118.4553 -110.0839 -111.1551</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4238 16.3789 -0.9596</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.2239 3.1475 2.0763 2.4238 16.3789 -0.9596</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-746.4344 -12.0233 0.0812 -101.3559 -25.6146 133.3729 -59.3363 -3.2814 1.8466 -0.6483</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-22478.1811 -619.3594 -181.0003 16.6274 1195.3691 -41.3723 -4.2682 7.9660 1.1445 -3376.6894 -3310.5123 -138.7552 28.7053 15.7142 -2.8635</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="9.452816"
                                 y3="0.260892"
                                 z3="-0.266756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.139062"
                                 y3="-0.618316"
                                 z3="0.026446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.338209"
                                 y3="-0.420062"
                                 z3="0.113104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.559332"
                                 y3="1.279012"
                                 z3="0.003042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.546673"
                                 y3="0.370505"
                                 z3="0.08048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8483"
                                 y3="-0.461393"
                                 z3="0.08508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.27747"
                                 y3="-0.512544"
                                 z3="0.059901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.115623"
                                 y3="0.414902"
                                 z3="0.109686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.996696"
                                 y3="0.333349"
                                 z3="0.045671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.61298"
                                 y3="0.326909"
                                 z3="0.106767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.780843"
                                 y3="-0.630798"
                                 z3="-0.179717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.41492"
                                 y3="-0.069327"
                                 z3="0.003289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.501589"
                                 y3="-0.985531"
                                 z3="-0.019428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.815625"
                                 y3="-0.478885"
                                 z3="-0.043929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.980058"
                                 y3="0.938912"
                                 z3="-0.044356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.840406"
                                 y3="1.761489"
                                 z3="-0.020873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.019659"
                                 y3="-1.399945"
                                 z3="-0.069998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.525621"
                                 y3="1.029455"
                                 z3="0.973504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.545111"
                                 y3="1.041928"
                                 z3="-0.80326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.887116"
                                 y3="-1.114351"
                                 z3="-0.808034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.84777"
                                 y3="-1.133542"
                                 z3="0.969789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.263821"
                                 y3="-1.17537"
                                 z3="0.946745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.288494"
                                 y3="-1.16845"
                                 z3="-0.831792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.063806"
                                 y3="1.111553"
                                 z3="0.985735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.141196"
                                 y3="1.050137"
                                 z3="-0.798179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.081043"
                                 y3="0.978109"
                                 z3="0.940659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.056045"
                                 y3="0.984524"
                                 z3="-0.846548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.30969"
                                 y3="-1.120095"
                                 z3="0.868454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.567246"
                                 y3="1.08455"
                                 z3="-0.697709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.80867"
                                 y3="0.884108"
                                 z3="1.058654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.656515"
                                 y3="-1.099488"
                                 z3="-1.168592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.851953"
                                 y3="-1.428987"
                                 z3="0.579831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.296675"
                                 y3="-2.059775"
                                 z3="-0.017947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.97938"
                                 y3="1.386009"
                                 z3="-0.062899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.453117"
                                 y3="0.702488"
                                 z3="1.047759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.934933"
                                 y3="2.853343"
                                 z3="-0.020665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.720693"
                                 y3="-2.461476"
                                 z3="-0.058444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.674879"
                                 y3="-1.219726"
                                 z3="0.802524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.630447"
                                 y3="-1.227009"
                                 z3="-0.975696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.2168999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 11.628869 0.000000 4.187837 7.480401 0.000000 13.054706 2.370141 9.058985 0.000000 7.914523 3.816455 3.873217 5.186778 0.000000 6.653203 4.990175 2.490410 6.640293 1.544768 0.000000 9.213678 2.419078 5.061863 4.234851 1.546310 2.571462 0.000000 5.352667 6.339997 1.480504 7.724183 2.569500 1.540976 3.948931 0.000000 10.454433 1.486955 6.379906 2.731885 2.543879 3.926470 1.529457 5.113371 0.000000 2.865056 8.803303 1.477513 10.217298 5.066563 3.846388 6.391053 2.498908 7.609924 0.000000 1.896886 9.922055 2.469133 11.501320 6.319430 4.942550 7.508129 3.822444 8.833209 1.537265 0.000000 12.874804 1.389150 8.760841 1.356050 4.981647 6.276012 3.719327 7.546846 2.451886 10.036258 11.211327 0.000000 14.012143 2.391335 9.856924 2.452857 6.199217 7.369296 4.803064 8.731222 3.745391 11.192500 12.288599 1.421547 0.000000 15.287976 3.679879 11.155095 2.860641 7.412177 8.664904 6.094073 9.972570 4.887722 12.455610 13.597995 2.435848 1.408539 0.000000 15.449361 4.145265 11.400648 2.444960 7.549195 8.939660 6.424504 10.110445 5.020827 12.608806 13.850802 2.756583 2.426926 1.427301 0.000000 14.373880 3.600413 10.410635 1.369126 6.537575 8.004289 5.600930 9.057638 4.100990 11.543585 12.846953 2.320448 2.767836 2.443534 1.405699 0.000000 16.557159 4.943730 12.398008 4.376758 8.748667 9.913705 7.352037 11.283637 6.268474 13.742711 14.820880 3.843184 2.552444 1.516156 2.559625 3.840081 0.000000 8.060357 4.128192 4.168599 5.182743 1.110022 2.182064 2.184104 2.798566 2.776242 5.208265 6.573748 5.153405 6.432211 7.563343 7.574923 6.484671 8.944981 0.000000 7.964273 4.125283 4.167101 5.173169 1.109869 2.178858 2.183654 2.798958 2.771923 5.198336 6.486230 5.146583 6.425540 7.554462 7.564041 6.473386 8.936202 1.776915 0.000000 6.729984 5.119069 2.708947 6.924068 2.188845 1.107029 2.815268 2.165654 4.231861 4.098311 4.957537 6.439408 7.431787 8.759302 9.133776 8.282794 9.938332 3.102169 2.539791 0.000000 6.862953 5.101357 2.728599 6.914186 2.178504 1.111079 2.796421 2.178282 4.217307 4.129713 5.090121 6.425570 7.417111 8.747034 9.124368 8.274700 9.925637 2.535083 3.094074 1.778362 0.000000 9.379395 2.632700 5.197582 4.640158 2.187659 2.816338 1.107256 4.250413 2.162653 6.578314 7.620439 3.955575 4.866073 6.198887 6.666221 5.967794 7.357532 2.540493 3.101714 3.156683 2.584390 0.000000 9.292312 2.632917 5.191583 4.636032 2.187153 2.809482 1.107001 4.247388 2.162651 6.566286 7.539865 3.952304 4.861923 6.193263 6.660014 5.962194 7.351396 3.101671 2.542769 2.599293 3.129985 1.778722 0.000000 5.597658 6.510626 2.175185 7.688041 2.775716 2.182382 4.222700 1.120477 5.205575 2.808297 4.267368 7.634855 8.875478 10.059466 10.098025 8.984469 11.413386 2.539542 3.090174 3.091416 2.553321 4.435247 4.770199 0.000000 5.396167 6.550220 2.103512 7.745481 2.822321 2.176338 4.255191 1.108330 5.255836 2.729780 4.056485 7.680523 8.913368 10.101737 10.149897 9.043197 11.449796 3.159197 2.596103 2.501564 3.093076 4.799133 4.445961 1.786648 0.000000 10.627062 2.122207 6.621672 2.666755 2.830898 4.271291 2.200759 5.292737 1.106270 7.766429 9.076170 2.724475 4.059283 5.050595 4.997213 3.958666 6.476397 2.607377 3.153096 4.814832 4.460436 2.538931 3.102408 5.146777 5.504592 0.000000 10.549689 2.122297 6.616667 2.659882 2.830290 4.266441 2.200256 5.290086 1.106168 7.755978 9.008026 2.719764 4.054259 5.043746 4.989138 3.950545 6.469422 3.159051 2.602149 4.467133 4.798443 3.102110 2.538367 5.439326 5.197880 1.787393 0.000000 4.512351 7.512967 1.030249 9.228446 4.123480 2.665709 5.132846 2.087520 6.523801 2.091064 2.728493 8.830144 9.852291 11.181066 11.512217 10.588620 12.368179 4.353249 4.651992 2.946101 2.464042 5.046779 5.301470 2.558560 2.975390 6.726749 6.920494 0.000000 3.031607 8.900784 2.105186 10.152658 5.130458 4.102835 6.533450 2.666603 7.637418 1.106025 2.164152 10.073057 11.281153 12.498291 12.565147 11.447746 13.826450 5.311683 5.023425 4.288438 4.640581 6.895262 6.672085 3.016939 2.428373 7.822526 7.625400 2.982410 0.000000 3.022683 9.131519 2.181096 10.429082 5.376731 4.294502 6.753127 2.893648 7.890071 1.120203 2.184862 10.322046 11.514329 12.745442 12.836324 11.731844 14.061061 5.285734 5.585400 4.780895 4.446070 6.862144 7.092212 2.755236 3.254353 7.891156 8.092813 2.509969 1.784173 0.000000 2.427063 9.879928 2.734759 11.524982 6.407124 5.009769 7.503599 4.057744 8.854690 2.179476 1.101363 11.180841 12.212824 13.533240 13.833839 12.871499 14.720301 6.834386 6.486015 4.783032 5.262876 7.689755 7.376037 4.736811 4.137096 9.225523 8.964124 3.107663 2.485611 3.100664 0.000000 2.476926 10.039114 2.748577 11.742376 6.576024 5.120309 7.647417 4.192985 9.038239 2.200459 1.104118 11.363253 12.376016 13.714754 14.047103 13.100991 14.885831 6.798632 6.913366 5.164763 5.028042 7.601230 7.698472 4.579210 4.670620 9.258658 9.338738 2.577173 3.098460 2.582270 1.789902 0.000000 13.946179 2.595201 9.774295 3.419301 6.329350 7.322303 4.829368 8.769669 4.076880 11.168366 12.162837 2.177115 1.093615 2.192509 3.438982 3.859755 2.802271 6.665242 6.660612 7.288684 7.271632 4.744569 4.741370 8.997908 9.026516 4.526362 4.522834 9.692831 11.330210 11.539247 12.046780 12.179672 0.000000 16.471931 5.239655 12.450538 3.422357 8.587514 10.000905 7.502098 11.138759 6.075557 13.634615 14.897831 3.850683 3.430093 2.198299 1.094936 2.172087 2.786255 8.575331 8.563497 10.205625 10.197424 7.748807 7.741994 11.096257 11.149918 5.996990 5.988422 12.576535 13.564843 13.842692 14.886561 15.109791 4.367191 0.000000 1.386707 11.711799 4.366482 13.067045 7.972309 6.775321 9.308312 5.426926 10.504240 3.015445 2.465938 12.933406 14.096884 15.353238 15.473575 14.372483 16.643977 7.934584 8.128841 7.060967 6.856216 9.379750 9.540620 5.405169 5.634257 10.538310 10.682249 4.530115 3.394242 2.650699 3.374479 2.706634 14.064943 16.484167 0.000000 14.621514 4.457749 10.782881 2.090779 6.941608 8.460341 6.205226 9.374196 4.675947 11.821734 13.185428 3.294391 3.863255 3.446723 2.181259 1.095938 4.736979 6.786287 6.773821 8.806077 8.800381 6.647815 6.642058 9.220845 9.286129 4.392392 4.384100 11.024112 11.657064 11.956381 13.247157 13.498274 4.954403 2.516866 14.587107 0.000000 16.402350 4.939209 12.231678 4.897880 8.740066 9.776839 7.265441 11.212831 6.370716 13.623114 14.617136 4.080972 2.665400 2.179455 3.480140 4.622804 1.102887 9.014057 9.008447 9.730705 9.714739 7.172721 7.169288 11.408868 11.439374 6.680913 6.677145 12.140370 13.767800 13.981578 14.484183 14.623114 2.457411 3.856174 16.517461 5.606930 0.000000 17.224794 5.622212 13.055851 4.880634 9.385479 10.574834 8.018196 11.923422 6.898043 14.388157 15.498097 4.484357 3.286369 2.173051 2.872167 4.195219 1.105933 9.472975 9.628180 10.684603 10.524331 7.940135 8.129511 11.969343 12.138129 6.951851 7.168482 12.985119 14.505121 14.637791 15.458053 15.529840 3.576467 2.832407 17.237266 4.977433 1.787087 0.000000 17.162585 5.615167 13.039275 4.879759 9.374811 10.560093 8.007377 11.909832 6.890904 14.368771 15.443346 4.479878 3.280627 2.172892 2.877914 4.198468 1.106010 9.629361 9.453501 10.519502 10.657705 8.125141 7.920465 12.086010 11.991184 7.171447 6.937602 13.071323 14.387324 14.733754 15.288711 15.561658 3.567186 2.843404 17.310849 4.982685 1.786872 1.778790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5713555 0.0656939 0.0643528</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= 195 195 195 196 197 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 11325 NPrTT= 55700 LenC2= 8322 LenP2D= 26020.</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= 222 RedAO= T EigKep= 1.63D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 195 195 195 195 196 MxSgAt= 39 MxSgA2= 39.</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">-1090.00603371819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.09652964842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090495930226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.30525351014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208723861725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.30372769202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001525818121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32757442677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023846734749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32894279747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001368370698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32899066289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047865425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32899880284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008139952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904578632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046983472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904523068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000555636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904608260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000851918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904609868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904610977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904610999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904611003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.32904611003</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">-1090.32904611</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">1.086245059465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.876653864869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.540325959045e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169144 IEndB=      169144 NGot=   939524096 MDV=   632987072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987072 LenY=   632937347</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=  24753 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">-1.06051706e+00 -2.47918398e-01 8.26776896e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030103468 0.006697505 -0.020792374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006482790 -0.005802721 0.000023893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002137263 0.020331412 0.000229387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005417562 -0.006758876 0.000079113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000099232 -0.002958256 0.000570216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002806270 0.005031190 -0.004283929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001367858 0.003753592 -0.000377307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004079355 -0.012491391 -0.008639334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943191 -0.012768298 0.000149211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013920948 -0.008715503 -0.008710758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014716307 -0.009819611 -0.003733238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010819496 0.010254729 -0.000175271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002086772 0.006330967 -0.000098228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002865952 -0.004564582 0.000124853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001415947 0.004682164 -0.000086404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109321 0.005816719 -0.000049562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010127917 -0.009271556 -0.000000276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029018 0.000098903 0.001479304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000475807 -0.000375049 -0.001025162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001093023 0.002637617 0.000367329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000143865 0.000326818 0.003257357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000415798 0.003217256 0.000862760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339435 0.003178621 -0.000553327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047907 0.001512565 0.004119324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307957 -0.002663797 0.002463159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002668548 0.003225617 -0.000189329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002638651 0.003279227 0.000227459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001032297 -0.004871893 0.003874319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000695652 -0.005625083 0.003216283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001498959 0.001075204 0.003572038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000586938 0.005477706 0.004803002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413593 0.000884994 0.002106496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228688 -0.005289929 0.000089037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006350384 0.002832138 -0.000062990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242154 0.002130882 0.017164295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000609403 -0.000479426 0.000005292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002594692 -0.002450480 0.000066224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002815040 0.001147282 0.002631810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002761543 0.000983343 -0.002704672</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030103468</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006103039</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">-1090.33827541970</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829593537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020515672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829583855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000096823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829617305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829620298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829621256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829621271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829621274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829621276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-1090.33829621</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085731628197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.848990549438e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.526768448202e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169144 IEndB=      169144 NGot=   939524096 MDV=   632987072</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987072 LenY=   632937347</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-88.074825 -18.787166 -13.993319 -13.982420 -9.987104 -9.941269 -9.935593 -9.932622 -9.926137 -9.925715 -9.919668 -9.908731 -9.905571 -9.900851 -9.897127 -9.893686 -9.893357 -7.676644 -5.699959 -5.695344 -5.685033 -0.970897 -0.856979 -0.824603 -0.746121 -0.732297 -0.717317 -0.692650 -0.666680 -0.647805 -0.626931 -0.592108 -0.570277 -0.547711 -0.545543 -0.521510 -0.520437 -0.463342 -0.452924 -0.443678 -0.433420 -0.431902 -0.414618 -0.406401 -0.398929 -0.395829 -0.385778 -0.378124 -0.366123 -0.361234 -0.356604 -0.342717 -0.342287 -0.336553 -0.328206 -0.322795 -0.316184 -0.303720 -0.300838 -0.295189 -0.284859 -0.282943 -0.276324 -0.274438 -0.244465 -0.211684 -0.201020 -0.198927 -0.171298 -0.051649 -0.036083 0.004792 0.021753 0.058938 0.071563 0.084914 0.087752 0.092659 0.094591 0.097697 0.101007 0.115657 0.123819 0.136043 0.136944 0.142825 0.144835 0.149760 0.155969 0.157854 0.162354 0.166642 0.171136 0.173237 0.179061 0.184602 0.186596 0.189465 0.196557 0.202858 0.206284 0.219508 0.220717 0.227921 0.238581 0.241913 0.242352 0.247085 0.261006 0.264943 0.271032 0.278879 0.281235 0.285431 0.299215 0.302147 0.305140 0.307982 0.320528 0.325259 0.332293 0.339488 0.342999 0.355907 0.358544 0.363976 0.367723 0.375639 0.382156 0.385562 0.398707 0.413575 0.414648 0.426664 0.442916 0.444762 0.454292 0.464001 0.473292 0.482548 0.490910 0.497270 0.503783 0.518437 0.536458 0.553949 0.560071 0.567258 0.579775 0.598374 0.619743 0.638158 0.642635 0.650201 0.686853 0.724781 0.733001 0.749975 0.787824 0.794865 0.816554 0.833792 0.848087 0.875780 0.888704 0.893278 0.905581 0.922308 0.933548 0.947357 0.965318 0.970144 0.979998 0.985165 0.998078 1.009786 1.015612 1.020017 1.047460 1.057192 1.058991 1.084292 1.103176 1.109703 1.118253 1.137918 1.148319 1.153411 1.163377 1.184366 1.195505 1.213564 1.227281 1.257183 1.322405 1.343901 1.353761 1.445443 1.497331 1.566522 1.798931 5.120317 5.152581 5.155453 7.332329 22.309475 22.485734 22.492046 22.526495 22.538337 22.563201 22.605739 22.620963 22.626022 22.663712 22.667772 22.678483 22.733347 31.510283 31.536136 41.565426 191.557085</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T18:51:16.000+01:00</scalar>
               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </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>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.030280 -0.267510 -0.284694 -0.055207 -0.361594 -0.390009 -0.394662 -0.375567 -0.280232 -0.287760 -0.705497 0.168198 -0.494329 0.475040 -0.325129 -0.325921 -0.794018 0.189707 0.191588 0.220605 0.182160 0.208530 0.211998 0.179261 0.212994 0.218937 0.220131 0.241211 0.229224 0.183107 0.282858 0.246512 0.256809 0.229211 0.090322 0.233949 0.230268 0.234651 0.235139</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.19472803e+00 -1.28688912e-01 7.38295852e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                         size="3"
                         units="nonsi:debye">-1.194728 -0.1286889 0.7382959</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-7.67487942"
                        y3="-1.21972609"
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                        id="a39"
                        x3="-7.63044706"
                        y3="-1.22700888"
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.2168999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
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      </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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000218809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H22N2OS)]</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>
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                        id="a1"
                        x3="9.45282"
                        y3="0.26089"
                        z3="-0.26676"/>
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                        id="a2"
                        x3="-2.13906"
                        y3="-0.61832"
                        z3="0.02645"/>
                  <atom elementType="N"
                        id="a3"
                        x3="5.33821"
                        y3="-0.42006"
                        z3="0.1131"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.55933"
                        y3="1.27901"
                        z3="0.00304"/>
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                        id="a5"
                        x3="1.54667"
                        y3="0.37051"
                        z3="0.08048"/>
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                        id="a6"
                        x3="2.8483"
                        y3="-0.46139"
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                        x3="-0.9967"
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                        id="a10"
                        x3="6.61298"
                        y3="0.32691"
                        z3="0.10677"/>
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                        id="a11"
                        x3="7.78084"
                        y3="-0.6308"
                        z3="-0.17972"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41492"
                        y3="-0.06933"
                        z3="0.00329"/>
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                        id="a13"
                        x3="-4.50159"
                        y3="-0.98553"
                        z3="-0.01943"/>
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                        id="a14"
                        x3="-5.81563"
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                        id="a15"
                        x3="-5.98006"
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                        z3="-0.04436"/>
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                        id="a16"
                        x3="-4.84041"
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                        z3="-0.02087"/>
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                        id="a17"
                        x3="-7.01966"
                        y3="-1.39995"
                        z3="-0.0700"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.52562"
                        y3="1.02946"
                        z3="0.9735"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.54511"
                        y3="1.04193"
                        z3="-0.80326"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.88712"
                        y3="-1.11435"
                        z3="-0.80803"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.84777"
                        y3="-1.13354"
                        z3="0.96979"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.26382"
                        y3="-1.17537"
                        z3="0.94675"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.28849"
                        y3="-1.16845"
                        z3="-0.83179"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.06381"
                        y3="1.11155"
                        z3="0.98574"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.1412"
                        y3="1.05014"
                        z3="-0.79818"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.08104"
                        y3="0.97811"
                        z3="0.94066"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.05605"
                        y3="0.98452"
                        z3="-0.84655"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.30969"
                        y3="-1.1201"
                        z3="0.86845"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.56725"
                        y3="1.08455"
                        z3="-0.69771"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.80867"
                        y3="0.88411"
                        z3="1.05865"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.65652"
                        y3="-1.09949"
                        z3="-1.16859"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.85195"
                        y3="-1.42899"
                        z3="0.57983"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.29668"
                        y3="-2.05978"
                        z3="-0.01795"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.97938"
                        y3="1.38601"
                        z3="-0.0629"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.45312"
                        y3="0.70249"
                        z3="1.04776"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.93493"
                        y3="2.85334"
                        z3="-0.02067"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.72069"
                        y3="-2.46148"
                        z3="-0.05844"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.67488"
                        y3="-1.21973"
                        z3="0.80252"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.63045"
                        y3="-1.22701"
                        z3="-0.9757"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <formula concise="C13H22N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.2168999999999</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/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/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-24804.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=000218809-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000218809</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000122 0.000022 0.027488 0.007190</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.472985e-07</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">1146.1521661130</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="9.452816"
                                 y3="0.260892"
                                 z3="-0.266756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.139062"
                                 y3="-0.618316"
                                 z3="0.026446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.338209"
                                 y3="-0.420062"
                                 z3="0.113104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.559332"
                                 y3="1.279012"
                                 z3="0.003042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.546673"
                                 y3="0.370505"
                                 z3="0.08048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8483"
                                 y3="-0.461393"
                                 z3="0.08508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.27747"
                                 y3="-0.512544"
                                 z3="0.059901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.115623"
                                 y3="0.414902"
                                 z3="0.109686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.996696"
                                 y3="0.333349"
                                 z3="0.045671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.61298"
                                 y3="0.326909"
                                 z3="0.106767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="7.780843"
                                 y3="-0.630798"
                                 z3="-0.179717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.41492"
                                 y3="-0.069327"
                                 z3="0.003289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.501589"
                                 y3="-0.985531"
                                 z3="-0.019428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.815625"
                                 y3="-0.478885"
                                 z3="-0.043929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.980058"
                                 y3="0.938912"
                                 z3="-0.044356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.840406"
                                 y3="1.761489"
                                 z3="-0.020873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.019659"
                                 y3="-1.399945"
                                 z3="-0.069998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.525621"
                                 y3="1.029455"
                                 z3="0.973504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.545111"
                                 y3="1.041928"
                                 z3="-0.80326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.887116"
                                 y3="-1.114351"
                                 z3="-0.808034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.84777"
                                 y3="-1.133542"
                                 z3="0.969789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.263821"
                                 y3="-1.17537"
                                 z3="0.946745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.288494"
                                 y3="-1.16845"
                                 z3="-0.831792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.063806"
                                 y3="1.111553"
                                 z3="0.985735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.141196"
                                 y3="1.050137"
                                 z3="-0.798179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.081043"
                                 y3="0.978109"
                                 z3="0.940659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.056045"
                                 y3="0.984524"
                                 z3="-0.846548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.30969"
                                 y3="-1.120095"
                                 z3="0.868454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.567246"
                                 y3="1.08455"
                                 z3="-0.697709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.80867"
                                 y3="0.884108"
                                 z3="1.058654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.656515"
                                 y3="-1.099488"
                                 z3="-1.168592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.851953"
                                 y3="-1.428987"
                                 z3="0.579831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.296675"
                                 y3="-2.059775"
                                 z3="-0.017947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.97938"
                                 y3="1.386009"
                                 z3="-0.062899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="9.453117"
                                 y3="0.702488"
                                 z3="1.047759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.934933"
                                 y3="2.853343"
                                 z3="-0.020665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.720693"
                                 y3="-2.461476"
                                 z3="-0.058444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.674879"
                                 y3="-1.219726"
                                 z3="0.802524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.630447"
                                 y3="-1.227009"
                                 z3="-0.975696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.2168999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 11.628870 0.000000 4.187837 7.480401 0.000000 13.054706 2.370141 9.058985 0.000000 7.914524 3.816455 3.873216 5.186778 0.000000 6.653203 4.990175 2.490410 6.640293 1.544768 0.000000 9.213679 2.419077 5.061864 4.234850 1.546310 2.571462 0.000000 5.352668 6.339996 1.480504 7.724182 2.569500 1.540976 3.948931 0.000000 10.454433 1.486955 6.379906 2.731886 2.543879 3.926469 1.529456 5.113370 0.000000 2.865056 8.803303 1.477514 10.217299 5.066563 3.846389 6.391053 2.498908 7.609924 0.000000 1.896887 9.922055 2.469132 11.501319 6.319429 4.942550 7.508129 3.822444 8.833208 1.537264 0.000000 12.874805 1.389150 8.760841 1.356050 4.981648 6.276012 3.719327 7.546845 2.451887 10.036259 11.211327 0.000000 14.012143 2.391335 9.856924 2.452857 6.199217 7.369295 4.803063 8.731221 3.745391 11.192501 12.288599 1.421547 0.000000 15.287976 3.679879 11.155094 2.860641 7.412177 8.664903 6.094073 9.972569 4.887722 12.455611 13.597995 2.435847 1.408539 0.000000 15.449362 4.145265 11.400648 2.444960 7.549195 8.939660 6.424504 10.110445 5.020827 12.608806 13.850802 2.756583 2.426927 1.427301 0.000000 14.373881 3.600413 10.410635 1.369126 6.537575 8.004288 5.600929 9.057638 4.100990 11.543585 12.846953 2.320449 2.767836 2.443534 1.405699 0.000000 16.557159 4.943731 12.398008 4.376758 8.748667 9.913705 7.352037 11.283637 6.268474 13.742711 14.820880 3.843183 2.552444 1.516156 2.559625 3.840081 0.000000 8.060357 4.128192 4.168599 5.182743 1.110023 2.182064 2.184104 2.798565 2.776242 5.208265 6.573748 5.153405 6.432211 7.563343 7.574923 6.484671 8.944981 0.000000 7.964273 4.125282 4.167101 5.173168 1.109868 2.178858 2.183654 2.798958 2.771922 5.198336 6.486229 5.146583 6.425540 7.554462 7.564041 6.473386 8.936202 1.776915 0.000000 6.729985 5.119070 2.708946 6.924068 2.188845 1.107029 2.815268 2.165653 4.231860 4.098311 4.957537 6.439408 7.431787 8.759302 9.133776 8.282794 9.938332 3.102169 2.539791 0.000000 6.862953 5.101357 2.728598 6.914186 2.178504 1.111078 2.796422 2.178281 4.217307 4.129713 5.090120 6.425571 7.417111 8.747035 9.124369 8.274700 9.925638 2.535083 3.094074 1.778362 0.000000 9.379396 2.632699 5.197582 4.640158 2.187659 2.816338 1.107256 4.250413 2.162654 6.578315 7.620439 3.955575 4.866073 6.198886 6.666220 5.967793 7.357532 2.540494 3.101714 3.156683 2.584390 0.000000 9.292313 2.632916 5.191583 4.636031 2.187153 2.809482 1.107001 4.247388 2.162650 6.566286 7.539865 3.952304 4.861922 6.193262 6.660013 5.962193 7.351396 3.101671 2.542768 2.599294 3.129985 1.778722 0.000000 5.597659 6.510626 2.175186 7.688040 2.775716 2.182383 4.222701 1.120477 5.205574 2.808298 4.267368 7.634856 8.875478 10.059466 10.098024 8.984468 11.413386 2.539542 3.090174 3.091416 2.553321 4.435248 4.770199 0.000000 5.396168 6.550220 2.103512 7.745481 2.822320 2.176339 4.255191 1.108330 5.255835 2.729781 4.056485 7.680523 8.913368 10.101737 10.149897 9.043196 11.449796 3.159196 2.596103 2.501564 3.093075 4.799133 4.445961 1.786648 0.000000 10.627062 2.122207 6.621671 2.666755 2.830898 4.271290 2.200759 5.292736 1.106270 7.766430 9.076169 2.724475 4.059284 5.050595 4.997213 3.958666 6.476398 2.607377 3.153095 4.814831 4.460436 2.538930 3.102407 5.146777 5.504591 0.000000 10.549690 2.122296 6.616667 2.659882 2.830290 4.266441 2.200256 5.290085 1.106167 7.755979 9.008025 2.719764 4.054259 5.043745 4.989138 3.950545 6.469421 3.159052 2.602149 4.467133 4.798443 3.102110 2.538366 5.439326 5.197880 1.787393 0.000000 4.512352 7.512967 1.030249 9.228445 4.123480 2.665709 5.132847 2.087520 6.523801 2.091065 2.728492 8.830144 9.852291 11.181066 11.512217 10.588620 12.368179 4.353249 4.651992 2.946101 2.464041 5.046779 5.301470 2.558561 2.975391 6.726748 6.920494 0.000000 3.031608 8.900784 2.105186 10.152657 5.130457 4.102835 6.533450 2.666603 7.637417 1.106026 2.164152 10.073057 11.281153 12.498290 12.565147 11.447746 13.826450 5.311683 5.023425 4.288437 4.640580 6.895262 6.672085 3.016940 2.428373 7.822525 7.625400 2.982411 0.000000 3.022684 9.131519 2.181096 10.429081 5.376730 4.294502 6.753127 2.893648 7.890070 1.120203 2.184862 10.322046 11.514329 12.745441 12.836323 11.731843 14.061061 5.285734 5.585399 4.780894 4.446070 6.862144 7.092212 2.755236 3.254353 7.891155 8.092813 2.509969 1.784173 0.000000 2.427064 9.879928 2.734759 11.524982 6.407123 5.009769 7.503599 4.057744 8.854689 2.179476 1.101363 11.180841 12.212823 13.533239 13.833839 12.871499 14.720301 6.834386 6.486015 4.783031 5.262876 7.689755 7.376037 4.736812 4.137096 9.225523 8.964124 3.107663 2.485611 3.100664 0.000000 2.476926 10.039114 2.748576 11.742375 6.576023 5.120309 7.647417 4.192985 9.038238 2.200458 1.104118 11.363252 12.376016 13.714753 14.047102 13.100991 14.885831 6.798632 6.913365 5.164762 5.028042 7.601230 7.698472 4.579209 4.670619 9.258657 9.338738 2.577173 3.098459 2.582270 1.789902 0.000000 13.946179 2.595201 9.774294 3.419300 6.329349 7.322302 4.829367 8.769668 4.076880 11.168365 12.162836 2.177114 1.093614 2.192509 3.438982 3.859755 2.802272 6.665242 6.660611 7.288684 7.271631 4.744568 4.741369 8.997908 9.026515 4.526362 4.522833 9.692830 11.330209 11.539246 12.046779 12.179671 0.000000 16.471931 5.239655 12.450537 3.422357 8.587513 10.000904 7.502097 11.138758 6.075557 13.634615 14.897830 3.850683 3.430093 2.198298 1.094936 2.172087 2.786254 8.575331 8.563497 10.205624 10.197424 7.748807 7.741993 11.096257 11.149917 5.996990 5.988422 12.576534 13.564842 13.842692 14.886560 15.109790 4.367191 0.000000 1.386707 11.711798 4.366482 13.067044 7.972308 6.775321 9.308312 5.426926 10.504239 3.015444 2.465938 12.933406 14.096883 15.353238 15.473574 14.372483 16.643977 7.934583 8.128841 7.060966 6.856216 9.379750 9.540620 5.405169 5.634257 10.538309 10.682248 4.530115 3.394242 2.650699 3.374479 2.706634 14.064942 16.484166 0.000000 14.621514 4.457749 10.782881 2.090779 6.941609 8.460341 6.205226 9.374196 4.675947 11.821734 13.185427 3.294391 3.863255 3.446724 2.181260 1.095938 4.736980 6.786287 6.773821 8.806077 8.800382 6.647816 6.642058 9.220845 9.286129 4.392393 4.384101 11.024112 11.657064 11.956380 13.247157 13.498274 4.954403 2.516866 14.587107 0.000000 16.402350 4.939209 12.231677 4.897881 8.740066 9.776838 7.265441 11.212830 6.370716 13.623113 14.617135 4.080971 2.665400 2.179455 3.480140 4.622805 1.102888 9.014056 9.008446 9.730705 9.714739 7.172720 7.169288 11.408868 11.439374 6.680913 6.677145 12.140369 13.767799 13.981577 14.484183 14.623113 2.457411 3.856174 16.517460 5.606930 0.000000 17.224794 5.622211 13.055850 4.880634 9.385478 10.574833 8.018195 11.923421 6.898043 14.388157 15.498096 4.484356 3.286369 2.173052 2.872167 4.195219 1.105933 9.472975 9.628179 10.684603 10.524331 7.940134 8.129510 11.969342 12.138128 6.951851 7.168481 12.985119 14.505120 14.637791 15.458053 15.529839 3.576467 2.832407 17.237265 4.977433 1.787087 0.000000 17.162585 5.615167 13.039275 4.879759 9.374811 10.560092 8.007376 11.909831 6.890904 14.368772 15.443345 4.479878 3.280627 2.172892 2.877914 4.198468 1.106010 9.629361 9.453501 10.519503 10.657705 8.125141 7.920465 12.086010 11.991184 7.171447 6.937602 13.071322 14.387323 14.733754 15.288711 15.561657 3.567186 2.843405 17.310849 4.982685 1.786872 1.778790 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H22N2OS</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="8.649892"
                                 y3="0.200659"
                                 z3="-0.239177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.947947"
                                 y3="-0.60586"
                                 z3="0.025884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.530104"
                                 y3="-0.452355"
                                 z3="0.133516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.35655"
                                 y3="1.299821"
                                 z3="-0.016354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.74357"
                                 y3="0.360948"
                                 z3="0.083417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.040083"
                                 y3="-0.478779"
                                 z3="0.098318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.530925"
                                 y3="-0.51451"
                                 z3="0.065797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.312646"
                                 y3="0.389967"
                                 z3="0.120011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.799864"
                                 y3="0.33897"
                                 z3="0.041242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.809418"
                                 y3="0.286791"
                                 z3="0.125282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.972265"
                                 y3="-0.680166"
                                 z3="-0.150328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.220361"
                                 y3="-0.049328"
                                 z3="-0.005325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.312522"
                                 y3="-0.959064"
                                 z3="-0.024279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.623367"
                                 y3="-0.444651"
                                 z3="-0.056621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-6.779153"
                                 y3="0.974073"
                                 z3="-0.068424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.634583"
                                 y3="1.789871"
                                 z3="-0.047825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-7.832911"
                                 y3="-1.358556"
                                 z3="-0.079244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.72389"
                                 y3="1.026863"
                                 z3="0.971291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.748719"
                                 y3="1.02555"
                                 z3="-0.80545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.077564"
                                 y3="-1.138812"
                                 z3="-0.789638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.032835"
                                 y3="-1.144087"
                                 z3="0.988154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.551241"
                                 y3="-1.170399"
                                 z3="0.957657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.521258"
                                 y3="-1.177311"
                                 z3="-0.820799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.262481"
                                 y3="1.093638"
                                 z3="0.990528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.344779"
                                 y3="1.018033"
                                 z3="-0.792621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.88293"
                                 y3="0.991096"
                                 z3="0.930998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.852599"
                                 y3="0.983611"
                                 z3="-0.856123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.495081"
                                 y3="-1.14637"
                                 z3="0.894126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.770686"
                                 y3="1.038485"
                                 z3="-0.685119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.00568"
                                 y3="0.850097"
                                 z3="1.073449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.848012"
                                 y3="-1.155685"
                                 z3="-1.135947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.036258"
                                 y3="-1.472905"
                                 z3="0.615533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.114165"
                                 y3="-2.034489"
                                 z3="-0.013938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.775672"
                                 y3="1.427074"
                                 z3="-0.093404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.648991"
                                 y3="0.652344"
                                 z3="1.071905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.722453"
                                 y3="2.882248"
                                 z3="-0.056281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.540456"
                                 y3="-2.421763"
                                 z3="-0.058644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-8.489602"
                                 y3="-1.167655"
                                 z3="0.789894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-8.439948"
                                 y3="-1.188886"
                                 z3="-0.988076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                        </bondArray>
                        <formula concise="C13H22N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.2168999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5713556 0.0656939 0.0643528</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= 11325 NPrTT= 55700 LenC2= 8322 LenP2D= 26020.</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= 222 RedAO= T EigKep= 1.63D-03 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 195 195 195 195 196 MxSgAt= 39 MxSgA2= 39.</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">-1090.02552696378</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10865753366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083130569877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.31478859403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206131060377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.31648083154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001692237509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33638754120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019906709659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33807368838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001686147175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33813612315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062434776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33814366500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007541850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829886527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155200267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829818986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000675410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829918111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000991249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829918723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829919762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829919807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829919810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.33829919810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1090.33829920</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">1.085731606476e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.848990483812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.526768412025e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312082069.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169516 IEndB=      169516 NGot=   939524096 MDV=   632986700</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986700 LenY=   632936975</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=  24753 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523480 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=311924117.</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= 24753 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.22D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.31D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.58D-01 6.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 9.89D-05 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 7.22D-09 1.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.71D-13 8.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.32D-16 1.90D-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 534 with 120 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 179.58 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">268.227 5.993 156.620 1.210 1.808 113.906</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.181 6.316 298.069 1.869 3.691 194.531</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">PT1978.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T18:59:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.07483 -18.78717 -13.99332 -13.98242 -9.98710 -9.94127 -9.93559 -9.93262 -9.92614 -9.92571 -9.91967 -9.90873 -9.90557 -9.90085 -9.89713 -9.89369 -9.89336 -7.67665 -5.69996 -5.69534 -5.68503 -0.97090 -0.85698 -0.82460 -0.74612 -0.73230 -0.71732 -0.69265 -0.66668 -0.64781 -0.62693 -0.59211 -0.57028 -0.54771 -0.54554 -0.52151 -0.52044 -0.46334 -0.45292 -0.44368 -0.43342 -0.43190 -0.41462 -0.40640 -0.39893 -0.39583 -0.38578 -0.37812 -0.36612 -0.36123 -0.35660 -0.34272 -0.34229 -0.33655 -0.32821 -0.32279 -0.31618 -0.30372 -0.30084 -0.29519 -0.28486 -0.28294 -0.27632 -0.27444 -0.24447 -0.21168 -0.20102 -0.19893 -0.17130</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.05165 -0.03608 0.00479 0.02175 0.05894 0.07156 0.08491 0.08775 0.09266 0.09459 0.09770 0.10101 0.11566 0.12382 0.13604 0.13694 0.14282 0.14483 0.14976 0.15597 0.15785 0.16235 0.16664 0.17114 0.17324 0.17906 0.18460 0.18660 0.18946 0.19656 0.20286 0.20628 0.21951 0.22072 0.22792 0.23858 0.24191 0.24235 0.24709 0.26101 0.26494 0.27103 0.27888 0.28124 0.28543 0.29922 0.30215 0.30514 0.30798 0.32053 0.32526 0.33229 0.33949 0.34300 0.35591 0.35855 0.36398 0.36772 0.37564 0.38216 0.38556 0.39871 0.41357 0.41465 0.42666 0.44292 0.44476 0.45429 0.46400 0.47329 0.48255 0.49091 0.49727 0.50378 0.51844 0.53646 0.55395 0.56007 0.56726 0.57977 0.59837 0.61974 0.63816 0.64263 0.65020 0.68685 0.72478 0.73300 0.74997 0.78782 0.79486 0.81655 0.83379 0.84809 0.87578 0.88870 0.89328 0.90558 0.92231 0.93355 0.94736 0.96532 0.97014 0.98000 0.98517 0.99808 1.00979 1.01561 1.02002 1.04746 1.05719 1.05899 1.08429 1.10318 1.10970 1.11825 1.13792 1.14832 1.15341 1.16338 1.18437 1.19550 1.21356 1.22728 1.25718 1.32240 1.34390 1.35376 1.44544 1.49733 1.56652 1.79893 5.12032 5.15258 5.15545 7.33233 22.30947 22.48573 22.49205 22.52649 22.53834 22.56320 22.60574 22.62096 22.62602 22.66371 22.66777 22.67848 22.73335 31.51028 31.53613 41.56542 191.55708</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.030280 -0.267510 -0.284694 -0.055217 -0.361590 -0.390011 -0.394663 -0.375571 -0.280229 -0.287753 -0.705498 0.168207 -0.494335 0.475037 -0.325131 -0.325911 -0.794016 0.189706 0.191587 0.220606 0.182160 0.208530 0.211998 0.179261 0.212996 0.218936 0.220131 0.241211 0.229222 0.183105 0.282858 0.246511 0.256808 0.229210 0.090322 0.233948 0.230267 0.234652 0.235140</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.060041 -0.267510 -0.043483 -0.055217 0.019703 0.012755 0.025865 0.016686 0.158838 0.124575 -0.176130 0.168207 -0.237526 0.475037 -0.095921 -0.091963 -0.093958</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.19766353e+00 -1.15755289e-01 7.35663209e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68226779e+02 5.99264021e+00 1.56620183e+02 1.20954108e+00 1.80788068e+00 1.13905943e+02</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">-4.0861 -1.9340 -0.0015 -0.0014 -0.0011 8.1920 13.9616 21.3066 35.4584</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">12.2425 21.1907 34.4246 36.5455 50.6077 67.7646 75.0661 87.0682 120.5883 122.6839 131.2771 145.7505 148.6770 172.0022 204.4201 216.3452 223.4290 234.0600 279.3658 337.4444 356.4530 440.5669 447.0567 460.9939 506.0269 514.3072 584.2305 635.5248 674.6199 689.2103 737.7474 738.9817 747.2048 759.8627 772.4944 824.6933 836.9329 845.5574 878.8903 887.9661 952.8103 956.5212 957.8898 969.0550 999.2197 1009.9678 1021.8385 1043.2332 1047.8804 1061.2977 1071.8741 1083.4411 1101.8912 1112.2657 1125.6785 1142.8042 1153.8736 1160.9127 1204.1123 1231.8228 1237.1091 1257.0884 1267.8431 1274.2124 1277.4691 1286.7482 1290.2059 1290.5559 1298.8193 1331.2030 1337.1735 1353.0813 1365.1429 1388.7057 1398.0632 1410.6260 1447.5116 1452.6502 1454.7585 1466.8452 1468.4007 1468.9159 1470.4654 1476.6436 1482.4945 1489.6693 1497.0182 1551.1074 1602.7188 2430.0500 2848.2727 2857.5231 2958.0140 2964.3926 2981.9628 2989.5561 2997.3114 2998.6789 3004.0709 3023.6027 3035.2974 3036.5909 3047.5702 3061.9534 3072.2460 3093.2812 3113.7537 3128.6269 3156.0170 3165.1933 3425.7515</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.4868 5.2572 3.1467 2.6189 1.0540 4.7626 4.1301 1.6675 2.1969 2.8537 4.2658 3.4823 2.2320 2.7928 1.1890 4.3306 4.0810 3.4341 4.2546 3.7384 3.4586 4.6832 2.8381 3.3128 5.5724 3.9544 3.8864 6.9081 1.5099 2.3286 2.5312 1.2314 1.2369 6.3447 1.1110 1.3029 1.1514 1.1977 5.4706 1.3724 6.2564 1.3786 1.2644 2.3792 2.9422 2.9621 2.4040 2.3262 1.5673 2.9201 2.0814 2.2628 1.9528 2.0881 1.2942 3.9682 1.2840 1.8885 1.4439 1.2821 1.2448 1.2794 1.1482 2.6706 1.1726 1.1131 1.3682 1.2060 1.2931 1.8495 2.6017 1.5388 1.7520 1.4614 1.2325 2.7336 1.1133 2.2440 1.1761 1.0871 1.0455 1.0714 1.1322 1.1004 1.0915 1.0944 1.0896 6.0239 5.9239 1.0382 1.0715 1.0713 1.0610 1.0631 1.0373 1.0601 1.0659 1.0751 1.0976 1.0706 1.0776 1.1015 1.1038 1.0974 1.1071 1.0990 1.1042 1.0876 1.0972 1.0935 1.0740</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0005 0.0014 0.0022 0.0021 0.0016 0.0129 0.0137 0.0074 0.0188 0.0253 0.0433 0.0436 0.0291 0.0487 0.0293 0.1194 0.1200 0.1108 0.1956 0.2508 0.2589 0.5356 0.3342 0.4148 0.8407 0.6163 0.7816 1.6439 0.4049 0.6517 0.8117 0.3962 0.4069 2.1584 0.3906 0.5221 0.4752 0.5045 2.4897 0.6376 3.3465 0.7432 0.6836 1.3164 1.7308 1.7802 1.4790 1.4916 1.0140 1.9378 1.4089 1.5650 1.3970 1.5220 0.9662 3.0534 1.0072 1.4996 1.2334 1.1462 1.1225 1.1912 1.0874 2.5547 1.1275 1.0859 1.3419 1.1834 1.2853 1.9311 2.7408 1.6599 1.9237 1.6605 1.4193 3.2048 1.3744 2.7899 1.4664 1.3782 1.3282 1.3621 1.4424 1.4137 1.4134 1.4309 1.4387 8.5391 8.9654 3.6122 5.1215 5.1540 5.4698 5.5043 5.4347 5.5823 5.6421 5.6960 5.8363 5.7665 5.8493 5.9843 6.0399 6.0620 6.1569 6.1959 6.3075 6.2726 6.4388 6.4548 7.4261</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1403 0.2660 2.1850 2.6914 0.4851 0.8909 0.8633 1.7971 0.1718 3.9100 0.8536 0.7763 0.9878 4.2246 20.0604 0.1126 1.3977 17.5094 1.3281 1.9603 1.4820 1.8638 11.5029 7.6042 1.6175 0.0211 4.1474 9.8363 88.3249 27.3021 4.4832 6.9939 2.2819 13.4425 0.0662 47.7368 5.7165 1.2826 2.1539 7.8154 18.4637 0.5503 1.6250 34.2067 6.5185 6.0653 71.0883 9.7302 13.7378 31.7327 16.1168 1.8917 1.5009 10.9284 15.2927 79.8173 1.7738 117.0912 1.3134 0.1390 5.2689 3.7356 9.7328 112.7927 2.8135 0.3165 4.9039 0.6941 0.0167 131.4041 24.8572 5.1295 44.1023 0.9909 16.4415 60.3312 14.6795 24.1463 26.4175 18.8932 14.0394 5.7518 57.4918 11.8983 3.0982 4.8179 9.8029 60.5803 197.5581 32.4105 55.6343 155.2085 2.1095 43.3303 26.0017 8.1053 18.1519 69.6334 4.9935 9.0081 35.4859 12.3205 36.2070 17.0438 94.8037 19.4300 13.9834 10.4745 33.5483 1.4478 1.4424</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
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               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">254.14529</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.328629</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.348842</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.349786</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.275177</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1090.009670</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1089.989457</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1089.988513</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1090.063123</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">218.902</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">71.738</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">157.029</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.498</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.646</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">217.124</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">65.777</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">79.884</scalar>
                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.438</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.794</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.970</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.217</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.016</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.725</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.091</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.058</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.907</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.689</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.931</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.934676</scalar>
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               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000218809</scalar>
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               </property>
               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0442 -0.2942 1.8699</array>
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                        y3="-1.120095"
                        z3="0.868454"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.567246"
                        y3="1.08455"
                        z3="-0.697709"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.80867"
                        y3="0.884108"
                        z3="1.058654"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.656515"
                        y3="-1.099488"
                        z3="-1.168592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.851953"
                        y3="-1.428987"
                        z3="0.579831"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.296675"
                        y3="-2.059775"
                        z3="-0.017947"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.97938"
                        y3="1.386009"
                        z3="-0.062899"/>
                  <atom elementType="H"
                        id="a35"
                        x3="9.453117"
                        y3="0.702488"
                        z3="1.047759"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.934933"
                        y3="2.853343"
                        z3="-0.020665"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.720693"
                        y3="-2.461476"
                        z3="-0.058444"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.674879"
                        y3="-1.219726"
                        z3="0.802524"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.630447"
                        y3="-1.227009"
                        z3="-0.975696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.2168999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H22N2OS/c1-12-5-7-15-13(11-12)16-9-4-2-3-6-14-8-10-17/h5,7,11,14,17H,2-4,6,8-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,5,6,7,15,8,16,10,9,11,13,14,12,3,4,2,1/CRV:5.3,7.3,11.3,12.3,13.3,15.2/rA:39SONN2CCCCCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s2s7;s3;s1s10;s2s4;s12;s13;s14;s4s15;s14;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s13;s15;s1;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
