<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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="-1.46067"
                        y3="2.2699"
                        z3="-0.20824"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.34867"
                        y3="-0.08567"
                        z3="-0.03496"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.74939"
                        y3="-0.20652"
                        z3="-0.11559"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.07788"
                        y3="-1.56029"
                        z3="0.07329"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.68806"
                        y3="0.88543"
                        z3="-0.07728"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65764"
                        y3="0.46209"
                        z3="-0.10753"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5990"
                        y3="-2.28302"
                        z3="-1.17058"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.69533"
                        y3="-2.1148"
                        z3="1.35872"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.10307"
                        y3="0.45843"
                        z3="-0.02278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.28062"
                        y3="2.17379"
                        z3="-0.16712"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.09662"
                        y3="0.40651"
                        z3="-0.19228"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.75998"
                        y3="0.3773"
                        z3="1.21384"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78968"
                        y3="0.16515"
                        z3="-1.21026"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.0570"
                        y3="-0.70072"
                        z3="-0.64942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5107"
                        y3="0.97113"
                        z3="1.17433"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.10487"
                        y3="0.00026"
                        z3="1.25856"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.13444"
                        y3="-0.21087"
                        z3="-1.15619"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.79168"
                        y3="-0.29413"
                        z3="0.07596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.03861"
                        y3="-1.68648"
                        z3="0.12477"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.33294"
                        y3="-3.34435"
                        z3="-1.14834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.69696"
                        y3="-2.22365"
                        z3="-1.24067"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.19636"
                        y3="-1.85013"
                        z3="-2.09227"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.36346"
                        y3="-1.56008"
                        z3="2.24263"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.43107"
                        y3="-3.1676"
                        z3="1.49851"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.79523"
                        y3="-2.05513"
                        z3="1.33629"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.88906"
                        y3="3.05828"
                        z3="-0.21061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.11413"
                        y3="1.23524"
                        z3="-0.95276"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.22173"
                        y3="0.61102"
                        z3="2.13227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.27431"
                        y3="0.23476"
                        z3="-2.1681"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.08105"
                        y3="-0.32615"
                        z3="-0.73195"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.75913"
                        y3="-1.10416"
                        z3="-1.62446"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.05808"
                        y3="-1.54274"
                        z3="0.0540"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.53435"
                        y3="1.3575"
                        z3="1.14709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.8553"
                        y3="1.78986"
                        z3="1.49329"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.46815"
                        y3="0.20068"
                        z3="1.9538"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.61865"
                        y3="-0.06246"
                        z3="2.21691"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.67132"
                        y3="-0.43768"
                        z3="-2.07633"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.84002"
                        y3="-0.58681"
                        z3="0.11437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</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/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/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-7762.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=000203302.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">000203302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 14 14 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 2 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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 2 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">6 10 4 5 6 6 11 7 8 19 9 10 20 21 22 23 24 25 12 13 26 14 15 27 16 28 17 29 30 31 32 33 34 35 18 36 18 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.8213 1.7444 1.5032 1.4211 1.4208 1.2802 1.4821 1.5301 1.5301 1.1248 1.479 1.3542 1.0944 1.1018 1.095 1.0951 1.0944 1.1018 1.4026 1.4027 1.0744 1.5353 1.5355 1.1249 1.3974 1.0899 1.3974 1.0899 1.0935 1.0964 1.0972 1.0945 1.0962 1.0968 1.3989 1.0892 1.399 1.0892 1.0891</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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 4 4 5 6 2 2 2 7 7 8 2 2 9 1 1 2 4 4 4 20 20 21 4 4 4 23 23 24 5 5 12 1 1 5 3 3 3 14 14 15 9 9 16 9 9 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 5 6 6 11 7 8 19 8 19 19 9 10 10 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 5 26 26 14 15 27 15 27 27 16 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">92.9784 122.7565 123.2189 114.0244 124.0195 110.0891 110.0799 106.9879 111.9843 108.8017 108.7511 119.9702 115.6311 124.3987 106.6103 127.608 125.7766 111.024 111.4483 111.8581 107.2062 108.1253 106.9529 111.8544 111.008 111.4772 108.1217 106.9504 107.2029 119.8187 119.8325 120.3338 110.7509 121.2623 127.9868 106.6015 110.558 110.722 111.1916 108.6789 109.0607 119.6399 119.9502 120.4096 119.6405 119.9456 120.4136 111.1754 111.1126 111.2952 108.2602 108.0799 106.7387 111.0923 111.8622 111.3295 107.6246 107.5745 107.1378 120.1473 119.845 120.0076 120.1464 119.8473 120.0062 120.0921 119.9552 119.9526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">10 10 6 6 5 5 5 6 6 6 4 4 6 6 4 4 5 5 11 11 6 6 6 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 2 2 10 10 2 2 9 9 5 5 13 13 5 5 12 12 3 3 3 15 15 15 27 27 27 3 3 3 14 14 14 27 27 27 9 9 28 28 9 9 29 29 12 12 36 36 13 13 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">6 6 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">2 3 5 26 7 8 19 7 8 19 9 10 9 10 1 3 1 3 1 2 14 15 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 13 12 13 1 26 1 26 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">0.5931 -178.6179 -0.3114 179.7092 -117.2123 118.8636 0.8583 62.6166 -61.3075 -179.3128 0.3882 -179.5883 -179.4551 0.5684 179.4162 -1.3541 -0.7413 178.4884 -0.9458 179.986 161.2341 -77.7897 43.1934 175.0664 -65.4955 54.1839 -62.1214 57.3167 176.9961 58.1205 177.5586 -62.762 -54.0282 -174.8923 65.6652 -176.8456 62.2903 -57.1522 62.883 -57.9811 -177.4236 -92.0954 89.3074 87.8789 -90.7183 -0.0724 179.9053 179.9522 -0.0701 -178.6751 1.1271 -0.085 179.7172 178.6656 -1.1231 0.0757 -179.713 -179.9776 -59.3286 59.4785 59.452 -179.899 -61.0919 -60.601 60.048 178.855 -175.6652 64.0413 -55.795 -57.4567 -177.7502 62.4135 62.3697 -57.9237 -177.76 0.0189 179.9136 -179.7824 0.1123 -0.0002 -179.8946 179.7875 -0.1068 0.0562 179.9468 -179.8383 0.0523 -0.0656 -179.9562 179.8286 -0.062</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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 57728 LenC2= 10461 LenP2D= 33281.</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= 228 RedAO= T EigKep= 1.04D-03 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 24 out of a maximum of 208</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="108">0.00279 0.00295 0.00323 0.00356 0.00382 0.00391 0.00725 0.01367 0.01468 0.01872 0.01957 0.02066 0.02092 0.02098 0.02104 0.02111 0.02114 0.02130 0.02131 0.02262 0.02545 0.03033 0.03499 0.04330 0.04463 0.04944 0.05000 0.05499 0.05529 0.05532 0.05564 0.05609 0.05624 0.05690 0.05760 0.06060 0.07038 0.09793 0.14270 0.15662 0.15909 0.15951 0.15984 0.15996 0.16000 0.16000 0.16005 0.16010 0.16017 0.16019 0.16031 0.16039 0.16067 0.16121 0.16225 0.16411 0.16819 0.18345 0.19501 0.20399 0.20541 0.21984 0.22024 0.23548 0.24316 0.24568 0.24827 0.25007 0.27480 0.28346 0.28866 0.29204 0.29434 0.30110 0.31103 0.31134 0.32750 0.33417 0.33648 0.33697 0.34021 0.34076 0.34097 0.34157 0.34245 0.34262 0.34295 0.34324 0.34395 0.34669 0.34835 0.34888 0.34905 0.34914 0.35196 0.35969 0.36747 0.37108 0.41607 0.41763 0.42601 0.44746 0.45475 0.45718 0.46146 0.47768 0.52995 0.69511</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.45845494D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088061 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 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="198">3.62038 3.40995 2.84281 2.69246 2.66312 2.44168 2.79574 2.91802 2.92069 2.08549 2.80684 2.59320 2.08892 2.08184 2.08863 2.08779 2.08857 2.08231 2.68630 2.69003 2.05384 2.91392 2.92800 2.11099 2.66830 2.07040 2.66588 2.07081 2.08903 2.08640 2.08827 2.08942 2.08770 2.08858 2.67187 2.07054 2.67438 2.07048 2.07023 1.54664 2.15009 2.10171 2.01725 2.12156 1.94741 1.94178 1.82861 1.96294 1.89574 1.88055 2.14395 1.99584 2.14184 1.88231 2.20415 2.19665 1.91177 1.92431 1.94058 1.90320 1.88934 1.89391 1.93523 1.90778 1.93222 1.88880 1.90193 1.89697 2.08539 2.12665 2.06964 1.98150 2.09117 2.20566 1.89925 1.92109 1.91724 1.94818 1.89222 1.88559 2.10703 2.07746 2.09860 2.10493 2.08741 2.09030 1.93227 1.93213 1.92009 1.89584 1.89613 1.88631 1.92848 1.93701 1.92121 1.89111 1.89294 1.89200 2.09865 2.08900 2.09548 2.10045 2.08747 2.09520 2.08563 2.09918 2.09838 0.03234 -3.12194 -0.00841 3.03411 -2.14131 1.93403 -0.09328 1.18821 -1.01963 -3.04694 0.28505 -2.91489 -3.03613 0.04713 2.91718 -0.21179 -0.05020 3.10402 -0.03438 3.09231 2.57222 -1.57094 0.50320 3.06131 -1.12747 0.97389 -1.02566 1.06875 -3.11307 1.05425 -3.13453 -1.03316 -0.97109 -3.05196 1.14213 3.11282 1.03196 -1.05714 1.02407 -1.05680 3.13729 -2.34934 0.85200 0.85543 -2.22641 -0.01842 -3.05323 3.06491 0.03010 -3.07868 0.07758 0.00511 -3.12181 3.08422 -0.02166 0.00186 -3.10402 -3.13151 -1.02801 1.05568 1.02807 3.13157 -1.06793 -1.04683 1.05667 3.14036 -3.13863 1.04629 -1.04831 -1.02770 -3.12596 1.06262 1.05114 -1.04713 3.14145 -0.00966 -3.14026 3.11709 -0.01352 -0.00433 -3.13363 3.10150 -0.02781 0.00712 -3.13513 3.13768 -0.00457 -0.00017 -3.14111 3.12908 -0.01186</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">-0.00006 0.00005 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">-0.00007 -0.00002 -0.00001 0.00001 0.00005 -0.00004 -0.00010 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00004 0.00013 0.00004 0.00003 0.00003 -0.00001 -0.00006 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00004 0.00003 -0.00005 0.00008 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00010 0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00002 0.00018 0.00006 0.00014 0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00034 0.00032 -0.00109 -0.00113 -0.00114 -0.00020 -0.00018 -0.00019 -0.00014 -0.00012 -0.00013 -0.00023 -0.00021 -0.00022 -0.00003 -0.00004 -0.00004 -0.00011 -0.00012 -0.00011 0.00000 -0.00001 -0.00001 -0.00030 -0.00022 -0.00018 -0.00010 -0.00004 0.00009 -0.00015 -0.00002 0.00004 0.00008 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00005 0.00003 0.00001 0.00003 0.00008 0.00007 0.00009 0.00014 0.00012 0.00014 0.00011 0.00009 0.00012 0.00010 0.00009 0.00012 0.00005 0.00004 0.00007 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00038 0.00023 -0.00014 -0.00003 0.00005 0.00002 -0.00014 0.00011 0.00002 0.00003 0.00003 -0.00008 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 -0.00001 -0.00002 0.00004 0.00011 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00006 0.00002 -0.00006 0.00009 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00000 -0.00014 0.00007 0.00009 0.00008 -0.00004 -0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00004 -0.00002 -0.00007 -0.00001 0.00001 0.00006 0.00003 0.00009 -0.00012 0.00004 -0.00013 -0.00009 0.00019 0.00007 -0.00005 0.00016 -0.00009 -0.00004 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00006 -0.00007 0.00005 0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00038 -0.00082 0.00039 0.00009 -0.00015 -0.00021 -0.00020 -0.00032 -0.00038 -0.00037 -0.00062 -0.00020 -0.00045 -0.00003 0.00048 0.00091 0.00031 0.00075 0.00092 0.00040 -0.00211 -0.00221 -0.00219 -0.00023 -0.00022 -0.00021 -0.00017 -0.00016 -0.00015 -0.00017 -0.00017 -0.00015 -0.00030 -0.00026 -0.00025 -0.00035 -0.00031 -0.00030 -0.00033 -0.00029 -0.00028 0.00087 0.00082 0.00041 0.00036 -0.00030 0.00004 0.00011 0.00045 -0.00002 -0.00016 0.00003 -0.00011 0.00003 0.00009 -0.00003 0.00004 0.00043 0.00039 0.00048 0.00050 0.00047 0.00056 0.00063 0.00059 0.00068 -0.00002 -0.00004 0.00001 -0.00003 -0.00005 0.00000 -0.00016 -0.00018 -0.00013 0.00001 -0.00011 0.00015 0.00004 -0.00001 0.00004 -0.00007 -0.00003 -0.00004 0.00001 0.00007 0.00012 0.00004 -0.00001 0.00000 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.62001 3.41018 2.84268 2.69244 2.66317 2.44170 2.79561 2.91813 2.92071 2.08553 2.80687 2.59312 2.08892 2.08182 2.08862 2.08777 2.08856 2.08229 2.68623 2.69002 2.05383 2.91396 2.92811 2.11099 2.66829 2.07040 2.66589 2.07079 2.08902 2.08639 2.08825 2.08941 2.08769 2.08856 2.67187 2.07054 2.67436 2.07048 2.07022 1.54668 2.15016 2.10173 2.01719 2.12165 1.94742 1.94180 1.82857 1.96297 1.89571 1.88054 2.14381 1.99592 2.14193 1.88239 2.20411 2.19660 1.91177 1.92430 1.94053 1.90321 1.88934 1.89395 1.93521 1.90770 1.93221 1.88881 1.90199 1.89701 2.08547 2.12653 2.06968 1.98137 2.09108 2.20585 1.89932 1.92104 1.91739 1.94809 1.89218 1.88555 2.10701 2.07749 2.09859 2.10491 2.08743 2.09029 1.93219 1.93215 1.92012 1.89584 1.89612 1.88636 1.92848 1.93695 1.92114 1.89116 1.89300 1.89203 2.09866 2.08900 2.09547 2.10043 2.08747 2.09522 2.08564 2.09916 2.09839 0.03196 -3.12277 -0.00802 3.03420 -2.14147 1.93382 -0.09348 1.18789 -1.02001 -3.04730 0.28443 -2.91508 -3.03657 0.04710 2.91765 -0.21087 -0.04989 3.10477 -0.03346 3.09271 2.57011 -1.57315 0.50101 3.06108 -1.12769 0.97369 -1.02583 1.06859 -3.11322 1.05407 -3.13470 -1.03332 -0.97139 -3.05222 1.14188 3.11247 1.03165 -1.05744 1.02374 -1.05708 3.13701 -2.34848 0.85282 0.85584 -2.22605 -0.01872 -3.05319 3.06502 0.03056 -3.07870 0.07742 0.00514 -3.12193 3.08425 -0.02157 0.00184 -3.10398 -3.13108 -1.02762 1.05616 1.02857 3.13203 -1.06737 -1.04620 1.05727 3.14105 -3.13865 1.04625 -1.04830 -1.02772 -3.12601 1.06262 1.05098 -1.04731 3.14132 -0.00965 -3.14037 3.11724 -0.01348 -0.00434 -3.13360 3.10142 -0.02784 0.00708 -3.13512 3.13775 -0.00445 -0.00013 -3.14111 3.12908 -0.01191</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">0.000057 0.000010 0.002873 0.000881</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">-9.344909e-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 2 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">6 10 4 5 6 6 11 7 8 19 9 10 20 21 22 23 24 25 12 13 26 14 15 27 16 28 17 29 30 31 32 33 34 35 18 36 18 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.9158 1.8045 1.5044 1.4248 1.4093 1.2921 1.4794 1.5441 1.5456 1.1036 1.4853 1.3723 1.1054 1.1017 1.1053 1.1048 1.1052 1.1019 1.4215 1.4235 1.0868 1.542 1.5494 1.1171 1.412 1.0956 1.4107 1.0958 1.1055 1.1041 1.1051 1.1057 1.1048 1.1052 1.4139 1.0957 1.4152 1.0956 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">6 4 4 5 6 2 2 2 7 7 8 2 2 9 1 1 2 4 4 4 20 20 21 4 4 4 23 23 24 5 5 12 1 1 5 3 3 3 14 14 15 9 9 16 9 9 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 13 13 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 5 6 6 11 7 8 19 8 19 19 9 10 10 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 12 13 13 5 26 26 14 15 27 15 27 27 16 28 28 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 18 37 37 17 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">88.6157 123.1913 120.4191 115.5796 121.5562 111.5785 111.2557 104.7714 112.4685 108.6178 107.7474 122.8392 114.3535 122.7186 107.8483 126.2886 125.8587 109.5362 110.2547 111.187 109.0455 108.2511 108.5133 110.8806 109.3075 110.708 108.2203 108.9727 108.6884 119.4839 121.8483 118.5816 113.5316 119.8153 126.375 108.8188 110.0703 109.8495 111.6225 108.4163 108.0363 120.7241 119.0296 120.2409 120.6035 119.5999 119.7651 110.7108 110.7031 110.0132 108.6234 108.6405 108.0777 110.4937 110.9826 110.077 108.3524 108.4573 108.4037 120.2439 119.6908 120.0623 120.3467 119.6034 120.0461 119.498 120.2739 120.2281</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">10 10 6 6 5 5 5 6 6 6 4 4 6 6 4 4 5 5 11 11 6 6 6 2 2 2 8 8 8 19 19 19 2 2 2 7 7 7 19 19 19 2 2 10 10 2 2 9 9 5 5 13 13 5 5 12 12 3 3 3 15 15 15 27 27 27 3 3 3 14 14 14 27 27 27 9 9 28 28 9 9 29 29 12 12 36 36 13 13 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">6 6 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">2 3 5 26 7 8 19 7 8 19 9 10 9 10 1 3 1 3 1 2 14 15 27 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 12 13 12 13 1 26 1 26 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">1.853 -178.8743 -0.4818 173.8418 -122.6883 110.8118 -5.3443 68.0795 -58.4205 -174.5766 16.332 -167.0107 -173.9572 2.7001 167.142 -12.1347 -2.8762 177.8472 -1.9696 177.1762 147.3776 -90.008 28.8313 175.3999 -64.5994 55.8 -58.7658 61.2349 -178.3658 60.4039 -179.5953 -59.196 -55.6393 -174.8642 65.4393 178.3516 59.1267 -60.5698 58.675 -60.5499 179.7536 -134.6074 48.8162 49.0125 -127.5639 -1.0554 -174.937 175.6064 1.7248 -176.3955 4.445 0.2928 -178.8667 176.7129 -1.2412 0.1067 -177.8474 -179.4225 -58.9006 60.4861 58.9038 179.4257 -61.1876 -59.9789 60.5429 179.9296 -179.8302 59.948 -60.0639 -58.8828 -179.1046 60.8835 60.2258 -59.9961 179.992 -0.5534 -179.9237 178.5959 -0.7744 -0.2481 -179.544 177.7027 -1.5932 0.4077 -179.6299 179.7756 -0.262 -0.0097 -179.9721 179.2831</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="-1.460673"
                                 y3="2.2699"
                                 z3="-0.208235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.348672"
                                 y3="-0.085667"
                                 z3="-0.034958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.749387"
                                 y3="-0.206516"
                                 z3="-0.11559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.077884"
                                 y3="-1.56029"
                                 z3="0.073286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.688063"
                                 y3="0.885434"
                                 z3="-0.077277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.657637"
                                 y3="0.462086"
                                 z3="-0.107529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.599002"
                                 y3="-2.283015"
                                 z3="-1.17058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.695325"
                                 y3="-2.114803"
                                 z3="1.358722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.103074"
                                 y3="0.458425"
                                 z3="-0.022776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.280621"
                                 y3="2.173788"
                                 z3="-0.167124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.096622"
                                 y3="0.406506"
                                 z3="-0.192279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.759984"
                                 y3="0.377298"
                                 z3="1.213839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.789679"
                                 y3="0.165146"
                                 z3="-1.21026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.056999"
                                 y3="-0.700717"
                                 z3="-0.649423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.510699"
                                 y3="0.97113"
                                 z3="1.174326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.104865"
                                 y3="0.000257"
                                 z3="1.258557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.134443"
                                 y3="-0.210869"
                                 z3="-1.156186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.791682"
                                 y3="-0.294125"
                                 z3="0.075955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.038613"
                                 y3="-1.686478"
                                 z3="0.124768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.332943"
                                 y3="-3.344353"
                                 z3="-1.148341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.696961"
                                 y3="-2.223646"
                                 z3="-1.240668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.196355"
                                 y3="-1.850125"
                                 z3="-2.092275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.363462"
                                 y3="-1.560076"
                                 z3="2.242635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.431072"
                                 y3="-3.167598"
                                 z3="1.498505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.795234"
                                 y3="-2.055127"
                                 z3="1.33629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.889058"
                                 y3="3.058281"
                                 z3="-0.210614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.114129"
                                 y3="1.235244"
                                 z3="-0.952758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.221727"
                                 y3="0.61102"
                                 z3="2.13227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.274314"
                                 y3="0.234759"
                                 z3="-2.168095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.081047"
                                 y3="-0.326145"
                                 z3="-0.731954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.759128"
                                 y3="-1.104163"
                                 z3="-1.62446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.058079"
                                 y3="-1.542742"
                                 z3="0.054001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.534349"
                                 y3="1.357496"
                                 z3="1.147091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.855299"
                                 y3="1.789861"
                                 z3="1.493292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.468147"
                                 y3="0.200676"
                                 z3="1.953796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.618646"
                                 y3="-0.062457"
                                 z3="2.216907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.67132"
                                 y3="-0.437681"
                                 z3="-2.076331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.840017"
                                 y3="-0.586814"
                                 z3="0.114373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7958921 0.2161264 0.1933501</array>
                  </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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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.142961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.057165"
                                 y3="0.943742"
                                 z3="1.004841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.634977"
                                 y3="-0.388328"
                                 z3="-1.002799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.03657"
                                 y3="-0.282735"
                                 z3="-1.093771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.611761"
                                 y3="0.481645"
                                 z3="1.309243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.434891"
                                 y3="0.649355"
                                 z3="0.910192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.010674"
                                 y3="-0.688103"
                                 z3="-1.090735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.917607"
                                 y3="-0.171229"
                                 z3="-0.135138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.921934"
                                 y3="-1.735516"
                                 z3="0.230928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.414156"
                                 y3="-3.422168"
                                 z3="-1.037253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.731132"
                                 y3="-2.220515"
                                 z3="-1.265222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.136179"
                                 y3="-1.963268"
                                 z3="-2.03882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.451134"
                                 y3="-1.606123"
                                 z3="2.309171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.594562"
                                 y3="-3.211607"
                                 z3="1.529712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.92612"
                                 y3="-2.02074"
                                 z3="1.371665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.945799"
                                 y3="3.003885"
                                 z3="0.289325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.969503"
                                 y3="1.510297"
                                 z3="-0.493481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.680024"
                                 y3="1.560699"
                                 z3="1.827936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.946625"
                                 y3="-0.762369"
                                 z3="-1.769021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.030128"
                                 y3="0.201921"
                                 z3="-1.095931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.642697"
                                 y3="-0.284096"
                                 z3="-2.125199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.156509"
                                 y3="-1.332822"
                                 z3="-0.771125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.597718"
                                 y3="0.980653"
                                 z3="1.346654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.920892"
                                 y3="1.02582"
                                 z3="1.977878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.726689"
                                 y3="-0.549339"
                                 z3="1.690542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.128345"
                                 y3="1.051468"
                                 z3="1.657154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.376586"
                                 y3="-1.315279"
                                 z3="-1.911227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.985597"
                                 y3="-0.404891"
                                 z3="-0.205546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.703965 0.000000 2.875763 2.405993 0.000000 4.150742 1.504352 2.948808 0.000000 2.667674 1.424791 3.629547 2.576789 0.000000 1.915825 1.409262 1.292082 2.529016 2.397902 0.000000 4.940818 2.521134 3.144290 1.544149 3.669889 3.161722 0.000000 4.681759 2.517470 3.154344 1.545562 3.578954 3.071923 2.568529 0.000000 4.099458 2.555666 4.941651 3.074500 1.485317 3.792960 4.105776 4.159164 0.000000 1.804469 2.350666 3.879333 3.759602 1.372262 2.599897 4.780366 4.564937 2.508519 0.000000 3.213109 3.759379 1.479444 4.419331 4.801514 2.420537 4.535843 4.434121 6.213086 4.700634 0.000000 4.822397 3.713788 6.045289 4.199442 2.511035 4.850581 5.394238 4.978794 1.421527 3.091213 7.237733 0.000000 5.087813 3.169158 5.454916 3.257280 2.542421 4.474802 3.821217 4.575973 1.423504 3.656075 6.814419 2.446073 0.000000 4.594884 4.807196 2.457280 5.189292 5.975818 3.617749 4.852595 5.237931 7.299952 6.011621 1.541979 8.450856 7.672813 0.000000 3.795438 4.489539 2.482497 5.045835 5.459594 3.248473 5.450281 4.600462 6.866497 5.288165 1.549431 7.688864 7.656213 2.557189 0.000000 6.200485 4.938212 7.324353 5.182162 3.812790 6.165323 6.240943 5.980049 2.462816 4.438202 8.574259 1.412002 2.824183 9.725905 9.057001 0.000000 6.408603 4.540049 6.842741 4.448274 3.831900 5.872211 4.941462 5.643058 2.461951 4.848410 8.218101 2.821975 1.410724 9.056322 9.026328 2.443862 0.000000 6.888608 5.278267 7.673180 5.289443 4.334294 6.601031 6.054908 6.271593 2.850442 5.171981 9.011584 2.450297 2.451605 10.000852 9.660296 1.413891 1.415221 0.000000 4.731625 2.080283 3.999372 1.103596 2.570917 3.382905 2.165736 2.155583 2.492232 3.913955 5.466076 3.512347 2.504300 6.274486 6.058081 4.299986 3.519117 4.306553 0.000000 5.986801 3.469005 4.059002 2.178973 4.543961 4.179646 1.105411 2.802587 4.748619 5.744764 5.404682 5.939815 4.301464 5.588018 6.194004 6.624432 5.201644 6.309525 2.497642 0.000000 4.792428 2.815895 2.495835 2.185382 4.142155 2.933696 1.101662 2.831731 4.871683 5.036643 3.727794 6.171993 4.742223 3.835403 4.714612 7.140617 5.945340 7.048573 3.084225 1.797321 0.000000 5.033289 2.762732 3.653652 2.199915 3.629829 3.479302 1.105258 3.530865 3.907450 4.712591 4.993276 5.283184 3.351579 5.266036 6.100652 6.034663 4.440868 5.690005 2.514604 1.791312 1.791229 0.000000 4.587971 2.751609 3.666770 2.196948 3.465364 3.335826 3.527692 1.104809 3.995956 4.327725 4.834441 4.528935 4.687884 5.861536 4.761245 5.560356 5.684176 6.070992 2.494224 3.807617 3.846058 4.373989 0.000000 5.773114 3.464159 4.069555 2.177125 4.466543 4.112109 2.802187 1.105225 4.789326 5.562805 5.322882 5.556756 4.981410 5.932317 5.461374 6.370733 5.868818 6.511500 2.483031 2.581897 3.175800 3.808265 1.790449 0.000000 4.531026 2.824885 2.520456 2.192579 4.071568 2.847768 2.833813 1.101911 4.927841 4.840069 3.609320 5.809978 5.395040 4.332890 3.671307 6.914103 6.563906 7.247602 3.081240 3.170635 2.651623 3.852090 1.796221 1.793374 0.000000 2.527363 3.390603 4.929865 4.738505 2.198497 3.664995 5.759477 5.556139 2.844615 1.086847 5.645010 3.035461 4.003750 6.964450 6.187761 4.254768 4.992876 5.102624 4.739821 6.701003 6.072638 5.591381 5.223349 6.522547 5.887803 0.000000 2.704328 3.989412 2.135174 4.950158 4.767554 2.591382 5.131683 5.178010 6.225438 4.380703 1.117088 7.206943 6.890816 2.171162 2.172656 8.564190 8.298971 9.051887 5.914916 6.104539 4.418694 5.398898 5.472282 6.146537 4.485801 5.196516 0.000000 4.541967 3.920866 6.062235 4.580330 2.706425 4.848171 5.923418 5.116348 2.175459 2.906276 7.120436 1.095608 3.437121 8.454611 7.389420 2.179991 3.917446 3.443837 4.062801 6.527805 6.582059 5.941477 4.479342 5.795409 5.852474 2.730869 7.043276 0.000000 5.029194 2.977673 4.991979 2.963456 2.765941 4.174356 3.101861 4.446333 2.183621 3.894784 6.352288 3.440702 1.095824 7.032142 7.350898 3.919517 2.173911 3.441766 2.448837 3.630882 3.988219 2.419302 4.805499 4.830945 5.142524 4.407166 6.464718 4.344263 0.000000 5.181757 5.785020 3.425633 6.253417 6.875938 4.509359 5.957913 6.230814 8.251037 6.755586 2.192127 9.356412 8.685684 1.105465 2.806220 10.664958 10.080173 10.996147 7.337941 6.684056 4.937431 6.349465 6.781513 6.934807 5.279407 7.644180 2.514153 9.287735 8.062970 0.000000 4.713799 4.785410 2.709136 5.180237 5.909912 3.719038 4.606141 5.524470 7.156499 5.995511 2.190982 8.401942 7.364454 1.104075 3.518907 9.617044 8.724344 9.765884 6.214747 5.376959 3.600902 4.809967 6.243445 6.189999 4.756447 6.918961 2.517050 8.523661 6.616251 1.794594 0.000000 5.276951 5.010420 2.711841 5.075756 6.312397 3.994594 4.638634 4.914130 7.549566 6.544817 2.182934 8.706391 7.851942 1.105065 2.813711 9.937344 9.195383 10.160787 6.173633 5.189037 3.572862 5.216150 5.630584 5.443808 3.937029 7.561067 3.093444 8.748648 7.195535 1.795590 1.788112 0.000000 4.474011 5.518709 3.443306 6.132639 6.423783 4.212855 6.461868 5.696253 7.862858 6.108290 2.196094 8.661709 8.670138 2.804765 1.105676 10.047561 10.052204 10.681507 7.150404 7.206744 5.658609 7.067991 5.839964 6.529940 4.742322 6.930297 2.513504 8.311985 8.346416 2.599927 3.816466 3.167304 0.000000 3.282477 4.230462 2.752318 4.937853 4.988509 3.086514 5.638200 4.457141 6.386105 4.691504 2.201621 7.046050 7.339187 3.520239 1.104762 8.432128 8.675463 9.166069 5.842069 6.416604 5.084431 6.276349 4.367620 5.405655 3.691630 5.518027 2.518868 6.624249 7.187810 3.817851 4.367164 3.827134 1.792269 0.000000 4.583674 4.704098 2.739633 4.930721 5.818859 3.659846 5.279539 4.215465 7.126100 5.874927 2.190431 7.955367 7.840545 2.814161 1.105227 9.272559 9.170402 9.822857 5.953522 5.855933 4.527995 6.081128 4.447457 4.918131 3.179605 6.838562 3.096028 7.702632 7.519779 3.166666 3.825871 2.618854 1.793830 1.792483 0.000000 6.896721 5.848651 8.194480 6.116609 4.683593 7.016723 7.256573 6.763694 3.451550 5.139674 9.393986 2.174144 3.919853 10.614762 9.762961 1.095685 3.438923 2.179842 5.243596 7.615285 8.142393 7.103807 6.214378 7.137347 7.699703 4.814206 9.359840 2.506543 5.015179 11.524440 10.562348 10.833264 10.730790 9.054955 9.984257 0.000000 7.225720 5.246172 7.419847 4.990740 4.711442 6.555903 5.184021 6.235970 3.450726 5.759061 8.811443 3.917589 2.172022 9.504835 9.715489 3.438545 1.095649 2.180836 4.086569 5.306036 6.208139 4.560835 6.418974 6.336279 7.141369 5.938679 8.924745 5.013074 2.496125 10.548284 9.080561 9.601044 10.741127 9.458013 9.819828 4.347410 0.000000 7.972351 6.354265 8.742898 6.277939 5.429683 7.688395 6.970334 7.218910 3.945959 6.240095 10.094666 3.443772 3.444204 11.058573 10.741719 2.181971 2.182680 1.095518 5.253738 7.124082 7.997956 6.577658 7.014148 7.361201 8.227626 6.104443 10.141740 4.350334 4.345750 12.063940 10.800940 11.194975 11.768698 10.244647 10.879756 2.515057 2.515367 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7793977 0.2120961 0.1858744</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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 11628 NPrTT= 57728 LenC2= 10424 LenP2D= 33111.</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= 228 RedAO= T EigKep= 9.98D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38.</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">-1089.67514911469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.50193662267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173212492015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.89331873312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391382110444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.03847162678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145152893666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10002659830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061554971517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10638895980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006362361498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10728015249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000891192694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10737353515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093382655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10739577784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022242690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10739707640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001298563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748857672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091500321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748866919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748872407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748902666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748905288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748905378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748905397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748905395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10748905397</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">-1090.10748905</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.086138940251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.429712077979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.815333848935e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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">1.01102931e+00 -3.61662064e-01 8.53563734e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">16 7 7 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034659944 0.033690904 -0.003044897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004147990 0.004208509 0.000051439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012259060 -0.011752240 -0.000111644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003679325 0.003218301 -0.000042280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007200664 -0.016136722 0.001456541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014536735 -0.010516172 0.000731732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007316845 -0.002446809 -0.005646565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007727310 -0.001700623 0.005362843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010881433 0.004477117 -0.000445316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011343108 -0.001575428 0.000150633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099557 -0.004189245 -0.004486357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001508302 0.000765904 0.006249258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001236275 -0.000581307 -0.006418133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030231 -0.000101814 -0.002542555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534563 0.003402672 0.003589805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005579524 -0.000711333 0.009994695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005665697 -0.002468213 -0.009533042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010546019 -0.003112895 0.000482492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012186446 0.004945956 -0.000700282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828811 -0.006642755 0.001579988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778771 0.002014164 0.002593430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004784964 0.002701413 -0.004713842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004413370 0.003340334 0.004623017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003939670 -0.006728239 -0.000379217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000527836 0.001586434 -0.002931932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206202 0.005562748 -0.000373507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237377 -0.003005389 0.003998398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368607 0.001065177 0.002556106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002237052 0.000629930 -0.002806200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007667675 0.003439865 -0.000857464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002221659 -0.000497549 -0.005098101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001662258 -0.002122805 0.005309033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006951384 0.002803178 -0.001537352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003952615 0.004703610 0.000803208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000587850 -0.006027724 0.001833755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002322630 -0.000196860 0.003821506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002421119 -0.000844206 -0.003671938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004425464 -0.001197888 0.000152745</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034659944</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006763714</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">-1090.11970587887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972584892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019970056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972581452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972587271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972589856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972590065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972590068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11972590072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1090.11972590</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085405188743e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.397661390771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799666130623e+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=346956365.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177314 IEndB=      177314 NGot=   939524096 MDV=   598572112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572112 LenY=   598519687</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=  26106 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="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-88.098141 -14.045639 -13.972861 -9.985523 -9.952944 -9.944664 -9.931969 -9.928477 -9.919593 -9.916442 -9.916024 -9.915669 -9.915276 -9.914812 -9.879529 -9.879219 -9.877345 -9.874351 -7.699263 -5.721252 -5.717508 -5.709841 -0.904636 -0.826091 -0.786998 -0.751210 -0.712993 -0.691967 -0.688046 -0.684028 -0.634581 -0.615435 -0.608505 -0.574009 -0.555403 -0.553063 -0.542396 -0.509079 -0.479403 -0.466117 -0.444180 -0.431604 -0.416561 -0.407552 -0.397775 -0.392859 -0.388720 -0.387523 -0.379790 -0.370434 -0.359647 -0.345176 -0.338208 -0.332739 -0.329728 -0.327464 -0.322396 -0.319293 -0.310819 -0.306269 -0.302744 -0.298839 -0.296836 -0.289277 -0.261191 -0.242419 -0.235630 -0.224916 -0.199773 -0.159732 -0.060524 -0.047582 -0.016397 -0.009487 0.009543 0.042061 0.080039 0.081273 0.099727 0.104333 0.111596 0.113635 0.117616 0.121450 0.128629 0.130608 0.132354 0.135481 0.140842 0.144798 0.153056 0.156162 0.163318 0.165537 0.169053 0.178030 0.181129 0.190843 0.193529 0.197542 0.203238 0.208664 0.212336 0.218142 0.221699 0.226733 0.230917 0.246626 0.253134 0.257065 0.265846 0.271710 0.277195 0.283023 0.286961 0.292382 0.307270 0.314462 0.317524 0.322192 0.324081 0.328560 0.333044 0.340628 0.346216 0.358522 0.366760 0.368180 0.371749 0.373862 0.378729 0.390472 0.391272 0.397833 0.406422 0.408848 0.414547 0.430809 0.434654 0.438114 0.442965 0.457473 0.464920 0.469194 0.477621 0.489811 0.504452 0.525949 0.536968 0.552615 0.560927 0.577581 0.594330 0.616318 0.618997 0.621323 0.623890 0.646850 0.666015 0.678536 0.689022 0.716422 0.727339 0.748926 0.751913 0.789506 0.800222 0.846979 0.856069 0.882853 0.904659 0.919307 0.932611 0.945288 0.954962 0.962494 0.976507 0.983265 0.995007 1.007836 1.045432 1.062750 1.068082 1.084786 1.096985 1.098171 1.109626 1.114426 1.117310 1.129806 1.142095 1.159221 1.183977 1.190768 1.202204 1.220097 1.228154 1.260218 1.262877 1.277568 1.300832 1.365573 1.397680 1.487552 1.529945 1.552572 5.122312 5.140515 5.260826 7.446633 22.293272 22.457527 22.483635 22.520198 22.533946 22.548827 22.589175 22.636749 22.640086 22.646782 22.653282 22.654622 22.672712 22.695049 22.769640 31.537100 31.601909 191.704028</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="228">121.096014 22.045846 22.045202 15.956751 15.955467 15.960260 15.954470 15.960368 15.953856 15.954370 15.955677 15.955761 15.956210 15.954870 15.956190 15.956292 15.956814 15.956603 18.392614 17.454632 17.459585 17.471743 1.828423 1.893244 1.518629 1.668875 1.593354 1.728152 1.620074 1.619019 1.867990 1.350139 1.355412 1.598572 1.527775 1.567542 1.498088 1.517140 1.188865 1.391401 1.254931 1.329533 1.332685 1.244924 1.271398 1.243660 1.163021 1.139452 1.178071 1.264025 1.218762 1.131869 1.104625 1.202628 1.030243 1.135641 1.354547 1.378127 1.385947 1.691013 1.251814 1.177329 1.211758 1.220327 1.309803 1.586253 1.148264 1.453097 1.869158 1.777401 1.478538 1.380724 1.909922 2.055081 1.864184 2.155907 1.213333 1.696937 1.099460 1.463433 1.241288 1.295738 1.128221 1.135769 1.153077 1.185733 1.196245 1.359209 1.224398 1.528514 1.250141 1.385125 1.191748 0.838126 1.036224 1.035437 1.303335 1.229718 1.070493 1.127214 1.227744 1.220058 1.175098 1.201060 1.309936 1.385686 1.356312 1.236917 1.540648 1.400915 1.474537 1.497069 1.440994 1.485943 1.475026 1.624271 1.588017 1.555474 1.656867 1.422074 1.631416 1.409673 1.513928 1.251304 1.451579 1.582813 1.977322 1.729980 1.634579 1.570210 1.463676 1.763833 1.815429 2.052520 2.055401 1.681842 2.382629 2.517947 2.276451 2.327249 2.319094 2.149319 2.486404 1.976122 2.221897 2.264883 2.080496 2.543820 2.398979 2.134195 2.184178 2.174948 2.165033 3.183849 2.746326 2.205687 1.976731 2.206227 2.054023 2.159508 2.251587 2.638477 2.479699 2.431162 2.394222 2.333429 2.428040 2.740176 2.914618 2.993932 2.994653 2.934167 2.957484 2.820083 3.073440 2.970462 2.860537 3.089002 2.834251 2.901329 2.872832 2.772343 2.784347 2.825611 2.677781 2.669300 2.611054 2.751723 2.777388 2.607194 2.671984 2.714418 2.738821 2.641095 2.969028 2.720054 2.656313 2.716251 2.633065 2.749124 2.852447 2.816965 3.070982 2.923901 3.959061 4.121779 13.838274 13.883767 13.871667 29.781077 57.407159 57.400323 57.404928 57.414004 57.413104 57.407255 57.401595 57.395244 57.398085 57.383189 57.377945 57.393231 57.396591 57.392638 57.380712 80.070839 80.069559 495.265070</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.085405188743D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7841S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 18:14:48 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">S N N C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.229353 -0.242685 -0.026941 -0.011444 0.496735 -0.216303 -0.712678 -0.713090 0.264706 -0.759941 -0.093934 -0.387769 -0.385768 -0.701973 -0.701392 -0.219588 -0.220037 -0.238071 0.220942 0.213303 0.268088 0.217587 0.218167 0.213544 0.265051 0.297630 0.197656 0.254438 0.253989 0.201268 0.225202 0.218966 0.213248 0.234620 0.222895 0.234629 0.234712 0.234887</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-9.94466 -9.93197 -9.92848 -9.91959 -9.91644 -9.91602 -9.91567 -9.91528 -9.91481 -9.87953 -9.87922 -9.87735 -9.87435 -7.69926 -5.72125 -5.71751 -5.70984 -0.90464 -0.82609 -0.78700 -0.75121 -0.71299 -0.69197 -0.68805 -0.68403 -0.63458 -0.61543 -0.60850 -0.57401 -0.55540 -0.55306 -0.54240 -0.50908 -0.47940 -0.46612 -0.44418 -0.43160 -0.41656 -0.40755 -0.39777 -0.39286 -0.38872 -0.38752 -0.37979 -0.37043 -0.35965 -0.34518 -0.33821 -0.33274 -0.32973 -0.32746 -0.32240 -0.31929 -0.31082 -0.30627 -0.30274 -0.29884 -0.29684 -0.28928 -0.26119 -0.24242 -0.23563 -0.22492 -0.19977 -0.15973</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.06052 -0.04758 -0.01640 -0.00949 0.00954 0.04206 0.08004 0.08127 0.09973 0.10433 0.11160 0.11364 0.11762 0.12145 0.12863 0.13061 0.13235 0.13548 0.14084 0.14480 0.15306 0.15616 0.16332 0.16554 0.16905 0.17803 0.18113 0.19084 0.19353 0.19754 0.20324 0.20866 0.21234 0.21814 0.22170 0.22673 0.23092 0.24663 0.25313 0.25706 0.26585 0.27171 0.27720 0.28302 0.28696 0.29238 0.30727 0.31446 0.31752 0.32219 0.32408 0.32856 0.33304 0.34063 0.34622 0.35852 0.36676 0.36818 0.37175 0.37386 0.37873 0.39047 0.39127 0.39783 0.40642 0.40885 0.41455 0.43081 0.43465 0.43811 0.44296 0.45747 0.46492 0.46919 0.47762 0.48981 0.50445 0.52595 0.53697 0.55261 0.56093 0.57758 0.59433 0.61632 0.61900 0.62132 0.62389 0.64685 0.66601 0.67854 0.68902 0.71642 0.72734 0.74893 0.75191 0.78951 0.80022 0.84698 0.85607 0.88285 0.90466 0.91931 0.93261 0.94529 0.95496 0.96249 0.97651 0.98326 0.99501 1.00784 1.04543 1.06275 1.06808 1.08479 1.09698 1.09817 1.10963 1.11443 1.11731 1.12981 1.14210 1.15922 1.18398 1.19077 1.20220 1.22010 1.22815 1.26022 1.26288 1.27757 1.30083 1.36557 1.39768 1.48755 1.52994 1.55257 5.12231 5.14052 5.26083 7.44663 22.29327 22.45753 22.48364 22.52020 22.53395 22.54883 22.58917 22.63675 22.64009 22.64678 22.65328 22.65462 22.67271 22.69505 22.76964 31.53710 31.60191 191.70403</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="228">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               delimiter="|"
                               dictRef="x:label"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                     </list>
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                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.16486713e-01 -3.97511833e-01 1.10038319e-01</array>
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               </property>
               <property dictRef="cc:multipole">
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                  </list>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.658E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.137E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.2727699,-2.5452984,-2.7274715,-0.3872457,0.259992,2.5252129</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8164867 -0.3975118 0.1100383</array>
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               </module>
            </module>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018359 -0.000048355 0.000007255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033865 0.000001522 0.000033367</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035699 0.000062090 -0.000032981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000039791 0.000057522 -0.000018445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006590 -0.000004276 -0.000029467</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029805 0.000005452 0.000044010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000106905 -0.000052956 0.000026296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000036494 -0.000006058 -0.000043876</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000203302</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20N2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.48995"
                        y3="2.33515"
                        z3="0.20282"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.3586"
                        y3="-0.11238"
                        z3="0.00016"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.75528"
                        y3="-0.21833"
                        z3="-0.18284"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.16857"
                        y3="-1.59898"
                        z3="0.13048"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.70739"
                        y3="0.82435"
                        z3="0.12757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65418"
                        y3="0.44109"
                        z3="-0.03376"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.64437"
                        y3="-2.3454"
                        z3="-1.13477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.83145"
                        y3="-2.13781"
                        z3="1.41851"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.13787"
                        y3="0.43232"
                        z3="0.04876"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.30188"
                        y3="2.12892"
                        z3="0.25695"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.07222"
                        y3="0.45461"
                        z3="-0.14296"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.05716"
                        y3="0.94374"
                        z3="1.00484"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63498"
                        y3="-0.38833"
                        z3="-1.0028"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.03657"
                        y3="-0.28274"
                        z3="-1.09377"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.61176"
                        y3="0.48165"
                        z3="1.30924"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.43489"
                        y3="0.64936"
                        z3="0.91019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.01067"
                        y3="-0.6881"
                        z3="-1.09074"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.91761"
                        y3="-0.17123"
                        z3="-0.13514"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.92193"
                        y3="-1.73552"
                        z3="0.23093"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.41416"
                        y3="-3.42217"
                        z3="-1.03725"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.73113"
                        y3="-2.22052"
                        z3="-1.26522"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.13618"
                        y3="-1.96327"
                        z3="-2.03882"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.45113"
                        y3="-1.60612"
                        z3="2.30917"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.59456"
                        y3="-3.21161"
                        z3="1.52971"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.92612"
                        y3="-2.02074"
                        z3="1.37167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.9458"
                        y3="3.00388"
                        z3="0.28933"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9695"
                        y3="1.5103"
                        z3="-0.49348"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.68002"
                        y3="1.5607"
                        z3="1.82794"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.94663"
                        y3="-0.76237"
                        z3="-1.76902"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.03013"
                        y3="0.20192"
                        z3="-1.09593"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6427"
                        y3="-0.2841"
                        z3="-2.1252"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.15651"
                        y3="-1.33282"
                        z3="-0.77113"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.59772"
                        y3="0.98065"
                        z3="1.34665"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.92089"
                        y3="1.02582"
                        z3="1.97788"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.72669"
                        y3="-0.54934"
                        z3="1.69054"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.12835"
                        y3="1.05147"
                        z3="1.65715"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.37659"
                        y3="-1.31528"
                        z3="-1.91123"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.9856"
                        y3="-0.40489"
                        z3="-0.20555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</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/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/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-28672.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=000203302-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">000203302</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">32 14 14 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">31.9720718 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 2 2 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">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">0.000177 0.000051 0.031026 0.009669</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">-4.781576e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1422.4703241801</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">524</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-1.48995"
                                 y3="2.335147"
                                 z3="0.202817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.358598"
                                 y3="-0.112383"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.75528"
                                 y3="-0.218325"
                                 z3="-0.182842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.168568"
                                 y3="-1.598983"
                                 z3="0.130482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.707391"
                                 y3="0.824347"
                                 z3="0.127571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.654181"
                                 y3="0.441091"
                                 z3="-0.033759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.644373"
                                 y3="-2.345403"
                                 z3="-1.13477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.831447"
                                 y3="-2.137809"
                                 z3="1.418512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.137872"
                                 y3="0.432324"
                                 z3="0.048762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.301879"
                                 y3="2.128924"
                                 z3="0.256954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.072216"
                                 y3="0.454612"
                                 z3="-0.142961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.057165"
                                 y3="0.943742"
                                 z3="1.004841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.634977"
                                 y3="-0.388328"
                                 z3="-1.002799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.03657"
                                 y3="-0.282735"
                                 z3="-1.093771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.611761"
                                 y3="0.481645"
                                 z3="1.309243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.434891"
                                 y3="0.649355"
                                 z3="0.910192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.010674"
                                 y3="-0.688103"
                                 z3="-1.090735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.917607"
                                 y3="-0.171229"
                                 z3="-0.135138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.921934"
                                 y3="-1.735516"
                                 z3="0.230928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.414156"
                                 y3="-3.422168"
                                 z3="-1.037253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.731132"
                                 y3="-2.220515"
                                 z3="-1.265222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.136179"
                                 y3="-1.963268"
                                 z3="-2.03882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.451134"
                                 y3="-1.606123"
                                 z3="2.309171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.594562"
                                 y3="-3.211607"
                                 z3="1.529712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.92612"
                                 y3="-2.02074"
                                 z3="1.371665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.945799"
                                 y3="3.003885"
                                 z3="0.289325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.969503"
                                 y3="1.510297"
                                 z3="-0.493481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.680024"
                                 y3="1.560699"
                                 z3="1.827936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.946625"
                                 y3="-0.762369"
                                 z3="-1.769021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.030128"
                                 y3="0.201921"
                                 z3="-1.095931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.642697"
                                 y3="-0.284096"
                                 z3="-2.125199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.156509"
                                 y3="-1.332822"
                                 z3="-0.771125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.597718"
                                 y3="0.980653"
                                 z3="1.346654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.920892"
                                 y3="1.02582"
                                 z3="1.977878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.726689"
                                 y3="-0.549339"
                                 z3="1.690542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.128345"
                                 y3="1.051468"
                                 z3="1.657154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.376586"
                                 y3="-1.315279"
                                 z3="-1.911227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.985597"
                                 y3="-0.404891"
                                 z3="-0.205546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.703966 0.000000 2.875763 2.405992 0.000000 4.150742 1.504352 2.948808 0.000000 2.667674 1.424791 3.629547 2.576789 0.000000 1.915826 1.409262 1.292081 2.529016 2.397902 0.000000 4.940819 2.521133 3.144289 1.544149 3.669889 3.161722 0.000000 4.681760 2.517470 3.154344 1.545562 3.578955 3.071922 2.568529 0.000000 4.099459 2.555666 4.941652 3.074500 1.485318 3.792961 4.105777 4.159165 0.000000 1.804469 2.350666 3.879332 3.759602 1.372261 2.599897 4.780365 4.564938 2.508519 0.000000 3.213109 3.759378 1.479444 4.419332 4.801514 2.420537 4.535844 4.434121 6.213087 4.700634 0.000000 4.822396 3.713788 6.045288 4.199441 2.511035 4.850580 5.394237 4.978793 1.421526 3.091212 7.237732 0.000000 5.087814 3.169159 5.454915 3.257280 2.542421 4.474802 3.821216 4.575973 1.423504 3.656075 6.814419 2.446073 0.000000 4.594884 4.807196 2.457280 5.189292 5.975818 3.617749 4.852595 5.237931 7.299953 6.011622 1.541979 8.450856 7.672813 0.000000 3.795438 4.489539 2.482498 5.045835 5.459594 3.248473 5.450281 4.600462 6.866498 5.288166 1.549431 7.688863 7.656213 2.557189 0.000000 6.200485 4.938212 7.324353 5.182162 3.812791 6.165324 6.240943 5.980049 2.462816 4.438201 8.574259 1.412003 2.824183 9.725905 9.057002 0.000000 6.408602 4.540049 6.842740 4.448273 3.831899 5.872211 4.941462 5.643058 2.461950 4.848409 8.218101 2.821974 1.410723 9.056321 9.026328 2.443862 0.000000 6.888608 5.278268 7.673180 5.289443 4.334294 6.601031 6.054909 6.271594 2.850442 5.171981 9.011585 2.450297 2.451605 10.000852 9.660297 1.413891 1.415221 0.000000 4.731625 2.080283 3.999372 1.103597 2.570916 3.382905 2.165736 2.155584 2.492232 3.913955 5.466076 3.512346 2.504299 6.274486 6.058081 4.299986 3.519117 4.306553 0.000000 5.986801 3.469004 4.059001 2.178973 4.543960 4.179645 1.105410 2.802587 4.748619 5.744763 5.404682 5.939814 4.301463 5.588018 6.194004 6.624432 5.201643 6.309526 2.497642 0.000000 4.792428 2.815895 2.495835 2.185383 4.142155 2.933695 1.101662 2.831731 4.871684 5.036643 3.727794 6.171993 4.742223 3.835402 4.714612 7.140618 5.945340 7.048574 3.084226 1.797322 0.000000 5.033290 2.762732 3.653652 2.199914 3.629829 3.479302 1.105258 3.530865 3.907450 4.712590 4.993277 5.283183 3.351579 5.266037 6.100652 6.034663 4.440867 5.690005 2.514603 1.791311 1.791230 0.000000 4.587971 2.751608 3.666770 2.196948 3.465363 3.335825 3.527691 1.104808 3.995956 4.327724 4.834440 4.528935 4.687883 5.861535 4.761244 5.560356 5.684176 6.070992 2.494224 3.807616 3.846057 4.373988 0.000000 5.773114 3.464159 4.069555 2.177125 4.466543 4.112109 2.802188 1.105225 4.789326 5.562804 5.322882 5.556755 4.981409 5.932317 5.461374 6.370732 5.868817 6.511500 2.483031 2.581897 3.175801 3.808265 1.790449 0.000000 4.531027 2.824885 2.520456 2.192579 4.071569 2.847767 2.833813 1.101911 4.927842 4.840069 3.609320 5.809978 5.395040 4.332890 3.671307 6.914103 6.563906 7.247603 3.081241 3.170634 2.651623 3.852090 1.796221 1.793374 0.000000 2.527364 3.390604 4.929865 4.738506 2.198497 3.664996 5.759477 5.556139 2.844615 1.086848 5.645010 3.035460 4.003750 6.964450 6.187762 4.254768 4.992875 5.102624 4.739821 6.701003 6.072638 5.591381 5.223349 6.522546 5.887804 0.000000 2.704328 3.989412 2.135174 4.950157 4.767554 2.591382 5.131682 5.178010 6.225438 4.380703 1.117088 7.206942 6.890815 2.171162 2.172656 8.564190 8.298970 9.051887 5.914916 6.104539 4.418693 5.398898 5.472280 6.146537 4.485800 5.196517 0.000000 4.541967 3.920866 6.062234 4.580329 2.706425 4.848171 5.923418 5.116348 2.175458 2.906276 7.120436 1.095608 3.437120 8.454611 7.389420 2.179991 3.917446 3.443837 4.062801 6.527804 6.582059 5.941477 4.479341 5.795408 5.852474 2.730869 7.043275 0.000000 5.029195 2.977674 4.991979 2.963457 2.765941 4.174357 3.101861 4.446334 2.183621 3.894784 6.352288 3.440701 1.095824 7.032142 7.350898 3.919517 2.173910 3.441766 2.448837 3.630882 3.988220 2.419302 4.805499 4.830946 5.142525 4.407166 6.464718 4.344263 0.000000 5.181758 5.785020 3.425634 6.253417 6.875939 4.509360 5.957913 6.230814 8.251038 6.755587 2.192128 9.356411 8.685684 1.105465 2.806220 10.664959 10.080172 10.996148 7.337941 6.684056 4.937431 6.349466 6.781513 6.934807 5.279407 7.644180 2.514154 9.287735 8.062971 0.000000 4.713800 4.785410 2.709136 5.180237 5.909912 3.719038 4.606141 5.524470 7.156499 5.995511 2.190983 8.401941 7.364454 1.104075 3.518907 9.617044 8.724343 9.765884 6.214746 5.376958 3.600901 4.809967 6.243444 6.189999 4.756446 6.918962 2.517050 8.523660 6.616251 1.794595 0.000000 5.276951 5.010419 2.711841 5.075755 6.312397 3.994594 4.638634 4.914130 7.549566 6.544817 2.182934 8.706391 7.851942 1.105065 2.813711 9.937344 9.195382 10.160787 6.173633 5.189037 3.572861 5.216151 5.630584 5.443808 3.937028 7.561068 3.093444 8.748647 7.195535 1.795590 1.788112 0.000000 4.474011 5.518709 3.443307 6.132639 6.423783 4.212855 6.461868 5.696254 7.862858 6.108291 2.196094 8.661709 8.670139 2.804766 1.105676 10.047562 10.052204 10.681507 7.150404 7.206744 5.658609 7.067992 5.839964 6.529941 4.742322 6.930298 2.513504 8.311985 8.346416 2.599928 3.816467 3.167305 0.000000 3.282477 4.230462 2.752319 4.937854 4.988510 3.086514 5.638200 4.457141 6.386106 4.691504 2.201621 7.046050 7.339187 3.520239 1.104762 8.432128 8.675463 9.166069 5.842069 6.416604 5.084431 6.276349 4.367619 5.405656 3.691631 5.518028 2.518868 6.624249 7.187811 3.817851 4.367164 3.827135 1.792269 0.000000 4.583674 4.704098 2.739633 4.930721 5.818859 3.659846 5.279540 4.215465 7.126100 5.874927 2.190430 7.955367 7.840544 2.814161 1.105226 9.272560 9.170402 9.822857 5.953523 5.855933 4.527994 6.081128 4.447456 4.918131 3.179605 6.838562 3.096028 7.702632 7.519779 3.166666 3.825871 2.618854 1.793830 1.792483 0.000000 6.896721 5.848651 8.194480 6.116609 4.683593 7.016723 7.256573 6.763694 3.451549 5.139674 9.393986 2.174144 3.919853 10.614763 9.762961 1.095685 3.438923 2.179842 5.243596 7.615285 8.142394 7.103807 6.214379 7.137346 7.699704 4.814206 9.359839 2.506543 5.015179 11.524440 10.562348 10.833264 10.730790 9.054955 9.984257 0.000000 7.225720 5.246173 7.419847 4.990740 4.711442 6.555904 5.184021 6.235970 3.450727 5.759061 8.811443 3.917589 2.172022 9.504835 9.715490 3.438545 1.095650 2.180836 4.086569 5.306036 6.208139 4.560835 6.418974 6.336279 7.141369 5.938679 8.924746 5.013074 2.496125 10.548284 9.080561 9.601044 10.741128 9.458014 9.819828 4.347410 0.000000 7.972350 6.354265 8.742897 6.277939 5.429682 7.688394 6.970333 7.218910 3.945959 6.240094 10.094665 3.443771 3.444204 11.058573 10.741719 2.181970 2.182679 1.095517 5.253737 7.124081 7.997957 6.577657 7.014148 7.361200 8.227626 6.104442 10.141739 4.350334 4.345750 12.063940 10.800939 11.194975 11.768698 10.244647 10.879756 2.515057 2.515367 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20N2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.307918"
                                 y3="-2.171629"
                                 z3="-0.34998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.126223"
                                 y3="0.234736"
                                 z3="0.002778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.519233"
                                 y3="0.429181"
                                 z3="-0.153723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.093103"
                                 y3="1.649879"
                                 z3="0.463582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.919896"
                                 y3="-0.728801"
                                 z3="-0.082438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.432524"
                                 y3="-0.269772"
                                 z3="-0.15555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.360564"
                                 y3="2.67095"
                                 z3="-0.602249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.565807"
                                 y3="1.899718"
                                 z3="1.839148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.358421"
                                 y3="-0.359121"
                                 z3="-0.07009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.48739"
                                 y3="-2.020364"
                                 z3="-0.249485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.849703"
                                 y3="-0.207829"
                                 z3="-0.266962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.261926"
                                 y3="-1.091148"
                                 z3="0.74756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.877778"
                                 y3="0.665961"
                                 z3="-0.910232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.793721"
                                 y3="0.744076"
                                 z3="-1.028806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.397646"
                                 y3="-0.548711"
                                 z3="1.141687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.64582"
                                 y3="-0.811934"
                                 z3="0.722516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.259716"
                                 y3="0.94896"
                                 z3="-0.927526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.150757"
                                 y3="0.211984"
                                 z3="-0.111581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.185575"
                                 y3="1.737536"
                                 z3="0.592994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.109165"
                                 y3="3.693319"
                                 z3="-0.265363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.448893"
                                 y3="2.601293"
                                 z3="-0.758284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.144755"
                                 y3="2.490853"
                                 z3="-1.568589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.201214"
                                 y3="1.173906"
                                 z3="2.58806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.307876"
                                 y3="2.915987"
                                 z3="2.188707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.662349"
                                 y3="1.819086"
                                 z3="1.766333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.113303"
                                 y3="-2.893561"
                                 z3="-0.413795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.76643"
                                 y3="-1.159862"
                                 z3="-0.845395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.867878"
                                 y3="-1.869023"
                                 z3="1.410879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.201344"
                                 y3="1.21671"
                                 z3="-1.573514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.796847"
                                 y3="0.293168"
                                 z3="-1.140494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.394246"
                                 y3="0.968584"
                                 z3="-2.033295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.894176"
                                 y3="1.697269"
                                 z3="-0.478807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.39368"
                                 y3="-1.02264"
                                 z3="1.065346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.7216"
                                 y3="-1.243376"
                                 z3="1.671689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.4938"
                                 y3="0.372605"
                                 z3="1.74456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.326894"
                                 y3="-1.385819"
                                 z3="1.360733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.64273"
                                 y3="1.736442"
                                 z3="-1.586025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.223622"
                                 y3="0.433079"
                                 z3="-0.126883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.2388999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7793976 0.2120961 0.1858744</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= 11628 NPrTT= 57728 LenC2= 10424 LenP2D= 33111.</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= 228 RedAO= T EigKep= 9.98D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 220 220 220 220 220 MxSgAt= 38 MxSgA2= 38.</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">-1089.70193211046</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.46033078872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.241601321734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1089.88207089173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.421740103009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.04149985978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159428968047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.10889751755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067397657770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11788089522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008983377674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11931466518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001433769954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11952539912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210733947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11957307142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047672296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11957602777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002956353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968627004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110242262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968590590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000364141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968653486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000628963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968675683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968681683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968681887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968681913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968681911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1090.11968681915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1090.11968682</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.085405476223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.397661998642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.799666511420e+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=346956745.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177694 IEndB=      177694 NGot=   939524096 MDV=   598571732</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571732 LenY=   598519307</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=  26106 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523484 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=346790238.</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= 26106 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.22D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.92D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.17D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.31D-04 1.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.19D-08 2.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.35D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.29D-15 2.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 532 with 117 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 201.59 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">289.818 -2.754 185.065 -4.266 -12.482 129.894</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">478.255 -5.476 400.609 -14.487 -33.984 221.891</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">PT3072.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Nov  6 18:27:46 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.09814 -14.04563 -13.97285 -9.98552 -9.95294 -9.94466 -9.93195 -9.92848 -9.91958 -9.91643 -9.91601 -9.91566 -9.91526 -9.91480 -9.87952 -9.87922 -9.87735 -9.87436 -7.69926 -5.72125 -5.71751 -5.70984 -0.90463 -0.82609 -0.78699 -0.75121 -0.71299 -0.69197 -0.68805 -0.68402 -0.63458 -0.61543 -0.60851 -0.57401 -0.55540 -0.55306 -0.54239 -0.50908 -0.47940 -0.46611 -0.44418 -0.43160 -0.41655 -0.40755 -0.39777 -0.39286 -0.38873 -0.38752 -0.37979 -0.37044 -0.35965 -0.34517 -0.33821 -0.33273 -0.32973 -0.32746 -0.32239 -0.31929 -0.31081 -0.30626 -0.30274 -0.29884 -0.29684 -0.28928 -0.26119 -0.24242 -0.23563 -0.22491 -0.19977 -0.15973</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.06052 -0.04758 -0.01639 -0.00948 0.00955 0.04207 0.08006 0.08128 0.09974 0.10435 0.11160 0.11364 0.11762 0.12146 0.12863 0.13061 0.13236 0.13548 0.14086 0.14480 0.15306 0.15617 0.16332 0.16552 0.16907 0.17804 0.18113 0.19084 0.19352 0.19755 0.20323 0.20867 0.21234 0.21814 0.22170 0.22673 0.23092 0.24667 0.25320 0.25707 0.26588 0.27170 0.27722 0.28304 0.28703 0.29240 0.30736 0.31446 0.31753 0.32219 0.32407 0.32855 0.33308 0.34064 0.34623 0.35858 0.36679 0.36821 0.37177 0.37394 0.37872 0.39047 0.39131 0.39786 0.40647 0.40890 0.41456 0.43081 0.43467 0.43813 0.44297 0.45749 0.46494 0.46920 0.47764 0.48985 0.50447 0.52596 0.53696 0.55260 0.56095 0.57760 0.59432 0.61633 0.61900 0.62132 0.62390 0.64684 0.66598 0.67852 0.68903 0.71643 0.72732 0.74894 0.75193 0.78949 0.80023 0.84698 0.85606 0.88286 0.90466 0.91931 0.93264 0.94529 0.95498 0.96250 0.97652 0.98327 0.99500 1.00783 1.04545 1.06280 1.06812 1.08481 1.09699 1.09819 1.10965 1.11446 1.11731 1.12981 1.14211 1.15924 1.18398 1.19077 1.20227 1.22010 1.22816 1.26022 1.26287 1.27758 1.30084 1.36559 1.39769 1.48758 1.52996 1.55257 5.12232 5.14051 5.26083 7.44664 22.29329 22.45753 22.48365 22.52020 22.53394 22.54884 22.58919 22.63675 22.64009 22.64678 22.65328 22.65463 22.67273 22.69506 22.76965 31.53711 31.60192 191.70403</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">S N N C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">0.170983 -0.241366 -0.056911 -0.034666 0.541462 -0.170764 -0.693723 -0.698418 0.293851 -0.754107 -0.093197 -0.407737 -0.364805 -0.683670 -0.678932 -0.222097 -0.234959 -0.237363 0.234404 0.207412 0.272020 0.204863 0.218266 0.210016 0.258573 0.280031 0.193903 0.253706 0.247466 0.201072 0.224679 0.215134 0.208367 0.229719 0.215507 0.228834 0.230191 0.232255</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.170983 -0.241366 -0.056911 0.199738 0.541462 -0.170764 -0.009428 -0.011563 0.293851 -0.474075 0.100707 -0.154031 -0.117339 -0.042785 -0.025339 0.006737 -0.004768 -0.005108</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.23450487e-01 3.45707600e-01 1.97147033e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.89817523e+02 -2.75370721e+00 1.85065059e+02 -4.26599454e+00 -1.24820066e+01 1.29893823e+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">-8.6734 -5.3613 0.0014 0.0019 0.0019 4.5895 30.1228 45.0637 48.3371</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" id="a1.75" size="3">0.000003475 -0.000000697 0.000005128</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.358598"
                        y3="-0.112383"
                        z3="0.000161"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.75528"
                        y3="-0.218325"
                        z3="-0.182842"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.168568"
                        y3="-1.598983"
                        z3="0.130482"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.707391"
                        y3="0.824347"
                        z3="0.127571"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.654181"
                        y3="0.441091"
                        z3="-0.033759"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.644373"
                        y3="-2.345403"
                        z3="-1.13477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.831447"
                        y3="-2.137809"
                        z3="1.418512"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.137872"
                        y3="0.432324"
                        z3="0.048762"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.301879"
                        y3="2.128924"
                        z3="0.256954"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.072216"
                        y3="0.454612"
                        z3="-0.142961"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.057165"
                        y3="0.943742"
                        z3="1.004841"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.634977"
                        y3="-0.388328"
                        z3="-1.002799"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.03657"
                        y3="-0.282735"
                        z3="-1.093771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.611761"
                        y3="0.481645"
                        z3="1.309243"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.434891"
                        y3="0.649355"
                        z3="0.910192"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.010674"
                        y3="-0.688103"
                        z3="-1.090735"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.917607"
                        y3="-0.171229"
                        z3="-0.135138"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.921934"
                        y3="-1.735516"
                        z3="0.230928"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.414156"
                        y3="-3.422168"
                        z3="-1.037253"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.731132"
                        y3="-2.220515"
                        z3="-1.265222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.136179"
                        y3="-1.963268"
                        z3="-2.03882"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.451134"
                        y3="-1.606123"
                        z3="2.309171"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.594562"
                        y3="-3.211607"
                        z3="1.529712"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.92612"
                        y3="-2.02074"
                        z3="1.371665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.945799"
                        y3="3.003885"
                        z3="0.289325"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.969503"
                        y3="1.510297"
                        z3="-0.493481"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.680024"
                        y3="1.560699"
                        z3="1.827936"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.946625"
                        y3="-0.762369"
                        z3="-1.769021"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.030128"
                        y3="0.201921"
                        z3="-1.095931"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.642697"
                        y3="-0.284096"
                        z3="-2.125199"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.156509"
                        y3="-1.332822"
                        z3="-0.771125"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.597718"
                        y3="0.980653"
                        z3="1.346654"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.920892"
                        y3="1.02582"
                        z3="1.977878"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.726689"
                        y3="-0.549339"
                        z3="1.690542"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.128345"
                        y3="1.051468"
                        z3="1.657154"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.376586"
                        y3="-1.315279"
                        z3="-1.911227"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.985597"
                        y3="-0.404891"
                        z3="-0.205546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.2388999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20N2S/c1-11(2)16-15-17(12(3)4)14(10-18-15)13-8-6-5-7-9-13/h5-12H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,7,8,18,16,17,12,13,10,11,4,9,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.2/rA:38SNN2CC3C3CCC3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s4;s4;s5;s1s5;s3;s9;s9;s11;s11;s12;s13;s16s17;s4;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
