<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.3185"
                        y3="0.8815"
                        z3="1.3526"/>
                  <atom elementType="O" id="a2" x3="0.3296" y3="2.0280" z3="0.7449"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.6402"
                        y3="0.8897"
                        z3="2.7668"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5713"
                        y3="-0.5227"
                        z3="0.9988"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.3967"
                        y3="-0.1175"
                        z3="-1.5748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.2396"
                        y3="-1.5895"
                        z3="-0.5183"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.4453"
                        y3="-0.7256"
                        z3="-0.0769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8906"
                        y3="-0.8601"
                        z3="-0.4060"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.2716"
                        y3="-2.9256"
                        z3="0.2605"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.6186"
                        y3="0.6166"
                        z3="-0.7974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.8759"
                        y3="1.3773"
                        z3="-0.3758"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.1896"
                        y3="-3.9111"
                        z3="-0.1583"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.9479"
                        y3="2.7421"
                        z3="-1.0436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.8283"
                        y3="0.5841"
                        z3="0.4824"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.8643"
                        y3="-0.0671"
                        z3="1.1292"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9463"
                        y3="1.0083"
                        z3="-0.8297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.0556"
                        y3="-0.3015"
                        z3="0.4425"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.1376"
                        y3="0.7740"
                        z3="-1.5165"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1922"
                        y3="0.1191"
                        z3="-0.8804"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3851"
                        y3="-1.8258"
                        z3="-1.5816"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3803"
                        y3="-0.5361"
                        z3="1.0025"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3623"
                        y3="-1.3109"
                        z3="-0.2266"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0855"
                        y3="-1.4865"
                        z3="-0.8037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.9157"
                        y3="0.0443"
                        z3="-1.0206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.2447"
                        y3="-3.4052"
                        z3="0.0933"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2003"
                        y3="-2.7479"
                        z3="1.3399"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6457"
                        y3="0.4427"
                        z3="-1.8800"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.7485"
                        y3="1.2513"
                        z3="-0.5982"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.7670"
                        y3="0.7953"
                        z3="-0.6372"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.8818"
                        y3="1.5101"
                        z3="0.7122"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4823"
                        y3="-1.3206"
                        z3="1.6397"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.1940"
                        y3="-3.5646"
                        z3="0.1338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.2007"
                        y3="-4.0719"
                        z3="-1.2407"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.3554"
                        y3="-4.8775"
                        z3="0.3290"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.0868"
                        y3="3.3598"
                        z3="-0.7690"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8559"
                        y3="3.2683"
                        z3="-0.7327"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.9678"
                        y3="2.6445"
                        z3="-2.1338"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.7750"
                        y3="-0.4095"
                        z3="2.1555"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.1371"
                        y3="1.5178"
                        z3="-1.3432"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.8696"
                        y3="-0.8145"
                        z3="0.9485"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.2317"
                        y3="1.1061"
                        z3="-2.5473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.4967"
                        y3="0.1880"
                        z3="-2.5336"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.1620"
                        y3="-0.5915"
                        z3="-1.1139"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</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/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/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-6946.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=000103843.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 14 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">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 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 14 8 31 19 42 43 7 8 9 20 10 21 22 23 24 12 25 26 11 27 28 13 29 30 32 33 34 35 36 37 15 16 17 38 18 39 19 40 19 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4504 1.4504 1.6996 1.7678 1.4796 1.0273 1.4103 1.0113 1.0113 1.5475 1.5377 1.5468 1.0989 1.5332 1.0978 1.0981 1.0949 1.0938 1.5223 1.0977 1.0963 1.5288 1.0968 1.0953 1.5211 1.096 1.0961 1.0939 1.0943 1.0949 1.0947 1.0945 1.0947 1.3841 1.384 1.3949 1.0856 1.3949 1.0854 1.3949 1.0871 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 2 3 3 4 1 1 8 19 19 42 7 7 7 8 8 9 6 6 6 10 10 21 4 4 4 6 6 23 6 6 6 12 12 25 7 7 7 11 11 27 10 10 10 13 13 29 9 9 9 32 32 33 11 11 11 35 35 36 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 14 4 14 14 8 31 31 42 43 43 8 9 20 9 20 20 10 21 22 21 22 22 6 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">120.2101 109.3849 107.9598 108.8911 106.9473 101.8682 119.9348 117.806 115.7162 120.0403 120.0351 119.9246 113.4456 108.812 107.0296 113.0234 106.7875 107.3787 116.2782 109.3094 108.3112 108.5195 107.948 105.9906 111.5202 108.4605 110.4814 110.316 109.3331 106.6091 113.9518 108.6052 110.7554 107.779 109.2443 106.1685 113.5134 109.1377 109.3929 109.3156 108.3511 106.9194 111.3648 109.7962 109.7825 109.4675 109.0756 107.2605 111.6158 111.102 109.9573 108.6563 107.3706 107.9972 111.0329 110.2374 110.9814 108.0603 108.3245 108.0984 119.234 119.2041 121.5619 119.2268 121.9117 118.8596 119.2165 121.9266 118.8568 119.9914 119.3174 120.691 120.0015 119.3073 120.6913 120.0016 119.9964 120.002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">2 2 3 3 14 14 2 2 3 3 4 4 1 1 1 31 31 31 42 42 43 43 8 8 8 9 9 9 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 8 8 8 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 16 16 1 1 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">4 4 4 4 4 4 14 14 14 14 14 14 8 8 8 8 8 8 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">8 31 8 31 8 31 15 16 15 16 15 16 6 23 24 6 23 24 17 18 17 18 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 32 33 34 32 33 34 32 33 34 13 29 30 13 29 30 13 29 30 35 36 37 35 36 37 35 36 37 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 5 18 5 18 5 17 5 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-54.0778 155.4922 172.7506 22.3206 59.9994 -90.4307 -154.8718 25.1177 -24.1993 155.7902 89.9993 -90.0112 147.9552 -90.3701 26.1411 -61.0239 60.6508 177.162 179.9388 -0.0472 0.0431 -179.9428 -56.1741 67.08 -177.8693 177.092 -59.6539 55.3968 61.3477 -175.3982 -60.3475 -63.8668 175.5395 58.6091 60.6188 -59.9748 -176.9053 178.4706 57.8769 -59.0536 -175.7865 -55.6485 60.5695 57.2378 177.3758 -66.4062 -60.2675 59.8705 176.0884 -176.3606 -54.1652 62.4974 59.9758 -177.8288 -61.1662 -54.4735 67.7219 -175.6155 -68.7785 52.6704 172.1736 170.6202 -67.931 51.5722 55.6794 177.1283 -63.3685 -175.9138 62.6769 -55.0072 61.9894 -59.4198 -177.1039 -54.1892 -175.5985 66.7175 60.5241 -179.7559 -60.0214 -177.8754 -58.1554 61.5791 -60.7957 58.9243 178.6588 179.9902 -0.5242 0.0011 179.4866 -179.9876 0.127 0.0016 -179.8838 -0.0023 179.8865 -179.5037 0.3852 -0.003 -179.9686 179.886 -0.0796 -179.985 0.001 0.1277 -179.8863 179.9876 0.0017 -0.0472 179.9668</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">240</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13861 NPrTT= 68366 LenC2= 12111 LenP2D= 37308.</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= 246 RedAO= T EigKep= 5.32D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 20 out of a maximum of 240</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="123">0.00105 0.00171 0.00277 0.00318 0.00343 0.00416 0.00443 0.00475 0.00497 0.00699 0.00812 0.01555 0.01559 0.01722 0.01980 0.02156 0.02158 0.02165 0.02185 0.02233 0.02239 0.02292 0.03296 0.03381 0.03413 0.03556 0.03574 0.04630 0.04730 0.04784 0.04806 0.04877 0.04934 0.05177 0.05457 0.05540 0.05564 0.05608 0.05677 0.08342 0.08411 0.08505 0.08778 0.08869 0.09266 0.09903 0.10678 0.12077 0.12259 0.12375 0.12525 0.12774 0.14201 0.15014 0.15798 0.15966 0.15996 0.15998 0.16000 0.16001 0.16002 0.16003 0.16009 0.16040 0.16167 0.16691 0.17417 0.18811 0.19544 0.20594 0.21866 0.21967 0.22003 0.22162 0.22693 0.22961 0.23460 0.24215 0.24966 0.25006 0.25221 0.28007 0.28261 0.28856 0.29332 0.29528 0.30206 0.31099 0.31995 0.32873 0.33849 0.33928 0.33944 0.33962 0.34095 0.34115 0.34135 0.34167 0.34256 0.34266 0.34281 0.34297 0.34319 0.34393 0.34488 0.34666 0.35078 0.35152 0.35205 0.35329 0.35351 0.42460 0.42912 0.42990 0.43352 0.43972 0.45742 0.45760 0.46469 0.46502 0.48156 0.49210 0.95112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.09453338D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100146 0.00000082</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000064 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="230">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 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="230">3.07760 3.07223 3.48017 3.55277 2.79871 1.95151 2.62610 1.92004 1.92004 2.93145 2.93873 2.93541 2.10441 2.92136 2.09283 2.09868 2.09963 2.08746 2.91959 2.09418 2.09639 2.92241 2.10099 2.09390 2.91760 2.09723 2.09563 2.09074 2.09110 2.08911 2.09000 2.08973 2.09173 2.66040 2.65955 2.65593 2.06965 2.65663 2.06904 2.70169 2.07149 2.70091 2.07144 2.16584 1.81837 1.86363 1.81783 1.87373 1.91558 2.02537 1.87832 2.03562 2.11102 2.11074 2.06090 1.95444 1.93078 1.89107 1.96156 1.83761 1.88336 2.00706 1.89560 1.88403 1.90268 1.90261 1.86692 1.92274 1.96433 1.86661 1.92731 1.89833 1.88203 2.00777 1.88301 1.90113 1.89950 1.92064 1.84443 1.96500 1.91460 1.91821 1.90291 1.89351 1.86688 1.96831 1.90913 1.90137 1.91471 1.91015 1.85678 1.95878 1.93810 1.93560 1.87570 1.87236 1.87978 1.93263 1.94731 1.93738 1.88301 1.87886 1.88204 2.07032 2.07403 2.13866 2.07044 2.09726 2.11494 2.07100 2.09653 2.11516 2.10407 2.08981 2.08924 2.10355 2.08975 2.08982 2.10166 2.10302 2.07846 -0.84538 3.12101 -3.13701 0.82938 1.14473 -1.17207 -2.73841 0.38334 -0.38148 2.74027 1.58394 -1.57750 2.64442 -1.47956 0.58412 -1.39670 0.76250 2.82618 3.11750 -0.01353 0.01177 -3.11925 -1.02603 1.11083 3.12915 3.05430 -1.09202 0.92629 0.99308 3.12994 -1.13493 -1.08566 3.01697 0.95499 1.10033 -1.08022 3.14099 -3.13703 0.96561 -1.09637 -3.05638 -0.93268 1.06152 1.02793 -3.13155 -1.13735 -0.99046 1.13324 3.12745 -2.98863 -0.86629 1.18165 1.16150 -2.99934 -0.95140 -0.87071 1.25164 -2.98361 -1.11337 0.98650 3.07595 3.05507 -1.12824 0.96121 1.04159 3.14146 -1.05228 -3.11606 1.03135 -0.99162 1.03816 -1.09763 -3.12060 -0.98911 -3.12489 1.13532 1.04144 3.13909 -1.04444 -3.10911 -1.01145 1.08820 -1.07802 1.01964 3.11929 3.13840 0.03198 0.01743 -3.08899 -3.13958 -0.03143 -0.01866 3.08950 -0.00172 -3.13162 3.10433 -0.02557 0.00417 3.13375 -3.10361 0.02597 3.14009 -0.01192 -0.01319 3.11798 -3.14135 0.01067 0.01226 -3.11890</array>
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                     </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">0.000009 0.000002 0.005598 0.001001</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.291968e-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="43">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 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 14 8 31 19 42 43 7 8 9 20 10 21 22 23 24 12 25 26 11 27 28 13 29 30 32 33 34 35 36 37 15 16 17 38 18 39 19 40 19 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.6286 1.6258 1.8416 1.88 1.481 1.0327 1.3897 1.016 1.016 1.5513 1.5551 1.5533 1.1136 1.5459 1.1075 1.1106 1.1111 1.1046 1.545 1.1082 1.1094 1.5465 1.1118 1.108 1.5439 1.1098 1.109 1.1064 1.1066 1.1055 1.106 1.1058 1.1069 1.4078 1.4074 1.4055 1.0952 1.4058 1.0949 1.4297 1.0962 1.4293 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 2 3 3 4 1 1 8 19 19 42 7 7 7 8 8 9 6 6 6 10 10 21 4 4 4 6 6 23 6 6 6 12 12 25 7 7 7 11 11 27 10 10 10 13 13 29 9 9 9 32 32 33 11 11 11 35 35 36 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 5 5 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 14 4 14 14 8 31 31 42 43 43 8 9 20 9 20 20 10 21 22 21 22 22 6 23 24 23 24 24 12 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 15 16 16 17 38 38 18 39 39 19 40 40 19 41 41 17 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">124.0933 104.1847 106.778 104.154 107.3566 109.7546 116.045 107.6198 116.6327 120.9524 120.9363 118.0807 111.9813 110.6255 108.3501 112.3889 105.2874 107.9085 114.9962 108.6096 107.9471 109.0156 109.0115 106.9668 110.1647 112.5478 106.9489 110.4265 108.766 107.8326 115.037 107.8886 108.9265 108.8334 110.0446 105.6782 112.5862 109.6984 109.9051 109.029 108.4903 106.9646 112.776 109.385 108.9405 109.705 109.4437 106.3858 112.2297 111.0448 110.9015 107.4698 107.2784 107.7032 110.7317 111.5724 111.0036 107.8887 107.6509 107.8331 118.6203 118.8332 122.5362 118.6273 120.1643 121.177 118.6596 120.1221 121.19 120.5544 119.7373 119.7049 120.5246 119.734 119.7378 120.4162 120.4943 119.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">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 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">2 2 3 3 14 14 2 2 3 3 4 4 1 1 1 31 31 31 42 42 43 43 8 8 8 9 9 9 20 20 20 7 7 7 9 9 9 20 20 20 7 7 7 8 8 8 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 16 16 1 1 15 15 14 14 38 38 14 14 39 39 15 15 40 40 16 16 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">4 4 4 4 4 4 14 14 14 14 14 14 8 8 8 8 8 8 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">8 31 8 31 8 31 15 16 15 16 15 16 6 23 24 6 23 24 17 18 17 18 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 12 25 26 12 25 26 12 25 26 11 27 28 11 27 28 11 27 28 32 33 34 32 33 34 32 33 34 13 29 30 13 29 30 13 29 30 35 36 37 35 36 37 35 36 37 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 5 18 5 18 5 17 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-48.4366 178.8206 -179.7374 47.5198 65.5881 -67.1546 -156.8992 21.9636 -21.8569 157.0058 90.7533 -90.384 151.5141 -84.7726 33.4677 -80.0253 43.688 161.9283 178.6193 -0.775 0.6745 -178.7199 -58.7874 63.646 179.287 174.9983 -62.5682 53.0728 56.8991 179.3326 -65.0265 -62.2039 172.8598 54.7171 63.0444 -61.892 179.9654 -179.7385 55.3251 -62.8176 -175.1176 -53.4385 60.8209 58.8962 -179.4247 -65.1654 -56.749 64.9301 179.1894 -171.2362 -49.6346 67.7038 66.5489 -171.8495 -54.5111 -49.888 71.7135 -170.948 -63.7913 56.5225 176.2389 175.0429 -64.6433 55.0731 59.6785 179.9923 -60.2913 -178.5369 59.0918 -56.8159 59.482 -62.8893 -178.797 -56.6718 -179.0431 65.0492 59.6699 179.8569 -59.842 -178.1386 -57.9516 62.3495 -61.7661 58.4208 178.722 179.8169 1.8322 0.9986 -176.9861 -179.8849 -1.8008 -1.0691 177.0151 -0.0986 -179.4286 177.8649 -1.4651 0.2391 179.5507 -177.8238 1.4878 179.9139 -0.6832 -0.7559 178.647 -179.9862 0.6115 0.7023</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.3185"
                                 y3="0.8815"
                                 z3="1.3526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.3296" y3="2.0280" z3="0.7449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.6402"
                                 y3="0.8897"
                                 z3="2.7668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5713"
                                 y3="-0.5227"
                                 z3="0.9988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.3967"
                                 y3="-0.1175"
                                 z3="-1.5748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.2396"
                                 y3="-1.5895"
                                 z3="-0.5183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.4453"
                                 y3="-0.7256"
                                 z3="-0.0769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8906"
                                 y3="-0.8601"
                                 z3="-0.4060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.2716"
                                 y3="-2.9256"
                                 z3="0.2605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.6186"
                                 y3="0.6166"
                                 z3="-0.7974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.8759"
                                 y3="1.3773"
                                 z3="-0.3758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.1896"
                                 y3="-3.9111"
                                 z3="-0.1583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.9479"
                                 y3="2.7421"
                                 z3="-1.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.8283"
                                 y3="0.5841"
                                 z3="0.4824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.8643"
                                 y3="-0.0671"
                                 z3="1.1292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9463"
                                 y3="1.0083"
                                 z3="-0.8297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.0556"
                                 y3="-0.3015"
                                 z3="0.4425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.1376"
                                 y3="0.7740"
                                 z3="-1.5165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.1922"
                                 y3="0.1191"
                                 z3="-0.8804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3851"
                                 y3="-1.8258"
                                 z3="-1.5816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3803"
                                 y3="-0.5361"
                                 z3="1.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3623"
                                 y3="-1.3109"
                                 z3="-0.2266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0855"
                                 y3="-1.4865"
                                 z3="-0.8037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.9157"
                                 y3="0.0443"
                                 z3="-1.0206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.2447"
                                 y3="-3.4052"
                                 z3="0.0933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.2003"
                                 y3="-2.7479"
                                 z3="1.3399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.6457"
                                 y3="0.4427"
                                 z3="-1.8800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.7485"
                                 y3="1.2513"
                                 z3="-0.5982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.7670"
                                 y3="0.7953"
                                 z3="-0.6372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.8818"
                                 y3="1.5101"
                                 z3="0.7122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.4823"
                                 y3="-1.3206"
                                 z3="1.6397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.1940"
                                 y3="-3.5646"
                                 z3="0.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.2007"
                                 y3="-4.0719"
                                 z3="-1.2407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.3554"
                                 y3="-4.8775"
                                 z3="0.3290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.0868"
                                 y3="3.3598"
                                 z3="-0.7690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.8559"
                                 y3="3.2683"
                                 z3="-0.7327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.9678"
                                 y3="2.6445"
                                 z3="-2.1338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.7750"
                                 y3="-0.4095"
                                 z3="2.1555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.1371"
                                 y3="1.5178"
                                 z3="-1.3432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.8696"
                                 y3="-0.8145"
                                 z3="0.9485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.2317"
                                 y3="1.1061"
                                 z3="-2.5473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.4967"
                                 y3="0.1880"
                                 z3="-2.5336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.1620"
                                 y3="-0.5915"
                                 z3="-1.1139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.450447 0.000000 1.450352 2.514820 0.000000 1.699616 2.574676 2.566794 0.000000 5.946073 6.540236 6.518300 6.511884 0.000000 4.018704 4.281364 5.023103 2.494570 7.848315 0.000000 4.335024 4.238544 5.233272 3.075415 8.988574 1.547537 0.000000 2.754590 3.159179 3.933422 1.479613 6.437988 1.537672 2.579320 0.000000 4.732368 5.342674 5.414484 3.034804 8.369981 1.546841 2.516229 2.572484 0.000000 4.493710 3.897212 5.560169 3.716231 9.078485 2.616566 1.533184 3.126631 3.934557 0.000000 5.496815 4.727391 6.367185 4.901949 10.449801 3.971434 2.560888 4.570502 5.069734 1.528795 0.000000 5.246542 6.068631 5.912027 3.633515 7.731573 2.573310 3.904128 3.075607 1.522277 5.177698 6.450061 0.000000 6.077711 5.003735 7.012660 5.829661 10.745708 5.135522 3.900931 5.462972 6.402037 2.519008 1.521125 7.692441 0.000000 1.767821 2.609652 2.592963 2.692537 4.178252 4.719507 5.462507 3.204276 5.401520 5.595325 6.805290 5.452067 7.273412 0.000000 2.725958 3.839027 2.922981 3.468130 3.705024 5.575101 6.457504 4.133396 5.941644 6.797590 8.016359 5.733071 8.581558 1.384091 0.000000 2.725481 2.949385 3.828156 3.467807 3.705113 4.936324 5.713359 3.423221 5.869820 5.578762 6.847233 5.872405 7.112089 1.384007 2.415885 0.000000 4.024138 4.974736 4.299568 4.665469 2.429384 6.497047 7.530813 5.049444 6.852188 7.827746 9.124674 6.395490 9.619512 2.397237 1.394882 2.789841 0.000000 4.023756 4.325266 4.959542 4.665201 2.429342 5.957920 6.903320 4.486634 6.790008 6.796184 8.116733 6.520700 8.335008 2.397067 2.789600 1.394914 2.416010 0.000000 4.535757 5.170317 5.149038 5.160836 1.410316 6.664719 7.725965 5.197956 7.235507 7.827068 9.168867 6.762227 9.510425 2.767936 2.415881 2.416053 1.394858 1.394883 0.000000 4.821665 4.948682 5.952727 3.412683 7.967104 1.098915 2.144431 2.132637 2.148435 2.846368 4.232953 2.793471 5.265273 5.274510 6.164224 5.230536 6.921206 6.104377 6.894577 0.000000 3.976592 3.993462 4.616284 2.809034 9.157152 2.173403 1.097834 2.878794 2.736693 2.150615 2.792424 4.187750 4.170191 5.353024 6.263469 5.840787 7.460646 7.109483 7.830540 3.054721 0.000000 5.404663 5.324916 6.231219 4.061348 9.923705 2.160686 1.098123 3.505439 2.686177 2.143399 2.740888 4.102649 4.175790 6.512851 7.457143 6.748396 8.504565 7.890447 8.697806 2.451625 1.753661 0.000000 3.228044 3.848306 4.349878 2.100933 5.702918 2.175364 3.520719 1.094864 2.825343 4.111674 5.597533 2.741216 6.448375 3.099043 3.801594 3.217594 4.483966 4.000790 4.569743 2.451206 3.875735 4.319132 0.000000 2.802897 2.719480 4.180900 2.125577 6.338747 2.162017 2.807524 1.093756 3.507134 2.771825 4.227983 4.057557 4.851525 3.174890 4.349994 3.026018 5.193656 4.148207 5.110371 2.443590 3.240995 3.787619 1.754886 0.000000 5.714720 6.200166 6.378575 4.034328 9.394963 2.163573 2.692483 3.502659 1.097677 4.136185 5.074759 2.131355 6.479408 6.465388 7.038173 6.875856 7.940357 7.796853 8.287114 2.457378 3.012767 2.395299 3.803494 4.308604 0.000000 4.417812 5.163600 4.830799 2.778760 8.551543 2.190055 2.765329 2.885701 1.096251 4.230778 5.207661 2.149221 6.585627 5.297844 5.734218 6.000874 6.776908 7.003997 7.349386 3.069134 2.529486 3.032018 3.264740 3.875376 1.754088 0.000000 5.133920 4.516613 6.337310 4.321044 9.064876 2.821556 2.157836 3.385342 4.220822 1.096813 2.156267 5.286989 2.771738 5.963690 7.189943 5.717823 8.078234 6.801107 7.908008 2.612326 3.055698 2.514430 4.189900 2.889670 4.342931 4.757822 0.000000 3.653609 2.873718 4.789287 3.230741 8.316949 2.887128 2.159958 2.818997 4.290838 1.095262 2.142701 5.410550 2.694110 4.749732 6.018772 4.706781 7.056204 5.976392 7.038098 3.250797 2.481171 3.050788 3.824833 2.234821 4.733643 4.477762 1.761196 0.000000 6.403128 5.744133 7.255918 5.604366 11.240129 4.259573 2.831495 5.154908 5.183511 2.161763 1.095953 6.582715 2.150841 7.680279 8.852302 7.718641 9.942444 8.947934 9.985092 4.381701 3.187096 2.564733 6.124849 4.924034 4.953769 5.402272 2.483705 3.052998 0.000000 5.277156 4.581683 5.924421 4.774393 10.654906 4.254747 2.772105 4.774714 5.166489 2.161691 1.096091 6.616609 2.145933 6.777590 7.916029 7.017992 9.123144 8.355820 9.317120 4.756391 2.554547 3.018156 5.855088 4.569586 5.217596 5.070997 3.063786 2.516961 1.765049 0.000000 2.360710 3.469453 2.723194 1.027287 6.807577 2.795957 3.475645 2.136272 2.771247 4.419115 5.535759 3.231682 6.606604 3.210311 3.609931 4.173705 4.802540 5.239525 5.502235 3.775268 3.069180 4.305528 2.480963 3.021255 3.790483 2.253573 5.050209 4.093718 6.131016 5.313071 0.000000 4.638527 5.627522 5.241123 3.184923 6.786585 2.917316 4.321489 2.844461 2.177337 5.484291 6.826584 1.093894 7.985005 4.628491 4.751476 5.140100 5.366770 5.713711 5.816958 3.281302 4.480955 4.752239 2.282362 3.857156 3.055130 2.479297 5.659335 5.500381 7.117689 6.932719 2.717791 0.000000 5.793906 6.473809 6.638256 4.243622 7.698999 2.786303 4.194089 3.332948 2.171274 5.293844 6.629399 1.094335 7.778879 5.815690 6.178922 5.990072 6.684143 6.509966 6.839420 2.562027 4.720644 4.318244 2.849374 4.131921 2.530214 3.067845 5.173813 5.580766 6.701115 6.965848 4.047524 1.777653 0.000000 6.084059 6.993652 6.571597 4.475235 8.477789 3.508657 4.665909 4.110446 2.157320 6.047808 7.212017 1.094934 8.535127 6.323650 6.448731 6.847368 7.087424 7.452005 7.563367 3.744803 4.837518 4.697954 3.794013 5.122389 2.406798 2.504191 6.199168 6.353158 7.250960 7.306420 3.889958 1.763706 1.771124 0.000000 5.481772 4.264052 6.399047 5.527899 10.133001 5.288721 4.192972 5.306130 6.622769 2.783013 2.169698 7.850650 1.094738 6.652738 7.979010 6.475456 9.009524 7.709544 8.891366 5.517839 4.337671 4.710152 6.284762 4.594749 6.871530 6.731296 3.152517 2.503196 3.068730 2.499474 6.379687 7.994764 7.986378 8.747529 0.000000 6.940353 5.853344 7.752648 6.730288 11.781077 6.059853 4.710871 6.465650 7.224822 3.470045 2.159551 8.581846 1.094536 8.229722 9.520160 8.123505 10.600113 9.365838 10.531077 6.222294 4.859318 4.843145 7.477344 5.906153 7.213615 7.338511 3.766337 3.707063 2.476439 2.475454 7.453983 8.916079 8.706750 9.366737 1.771837 0.000000 6.573288 5.493622 7.651462 6.258878 10.740763 5.289581 4.231598 5.647218 6.635373 2.778252 2.169056 7.820057 1.094741 7.568139 8.907398 7.223753 9.835547 8.341303 9.584063 5.192191 4.740543 4.432745 6.532318 4.941636 6.672924 6.985959 2.580753 3.037164 2.509596 3.064959 7.076795 8.153778 7.752335 8.700305 1.774963 1.772267 0.000000 2.888896 4.191627 2.572738 3.542385 4.568776 5.804121 6.616318 4.494546 5.948946 7.116925 8.254478 5.773467 8.933645 2.163965 1.085589 3.407098 2.141488 3.875014 3.391838 6.526749 6.263637 7.578125 4.254322 4.890277 7.033042 5.557601 7.631310 6.391414 9.067330 8.024622 3.421426 4.780888 6.383850 6.352899 8.357309 9.816331 9.363544 0.000000 2.888308 2.602244 4.187305 3.545030 4.568592 4.662390 5.256876 3.262563 5.825366 4.871010 6.091943 6.024158 6.214169 2.163878 3.407035 1.085393 3.875077 2.141325 3.391781 4.862344 5.488872 6.284245 3.288104 2.547403 6.745342 6.044292 4.931447 3.965342 6.977610 6.360180 4.424552 5.457485 6.059749 7.064607 5.568824 7.234570 6.258139 4.317187 0.000000 4.873625 5.928991 4.909006 5.448951 2.670334 7.300195 8.378360 5.917487 7.478424 8.783266 10.076335 6.894044 10.630201 3.379769 2.147670 3.876890 1.087107 3.405786 2.162257 7.749504 8.254773 9.319616 5.298566 6.171271 8.560663 7.339940 9.060425 8.043336 10.873967 10.027433 5.420030 5.819522 7.228540 7.459382 10.029541 11.598795 10.873808 2.451168 4.962164 0.000000 4.873028 4.936734 5.916279 5.448910 2.670239 6.427925 7.351213 5.044251 7.377307 7.087198 8.397746 7.101233 8.476052 3.379511 3.876601 2.147549 3.405738 1.087057 2.162241 6.409139 7.682216 8.300384 4.556921 4.545235 8.322761 7.711697 6.941471 6.291492 9.204438 8.753082 6.100298 6.382723 6.940105 8.069576 7.861422 9.515900 8.352811 4.962051 2.450858 4.311849 0.000000 6.511317 6.933970 7.223034 7.057164 1.011251 8.189706 9.318230 6.813428 8.823150 9.289068 10.661208 8.194588 10.855100 4.765534 4.517821 4.022624 3.342686 2.635003 2.107021 8.190511 9.582769 10.235665 6.079265 6.590045 9.809371 9.103149 9.169272 8.535790 11.438360 10.954288 7.445854 7.319911 8.041984 8.989163 10.247810 11.900127 10.756393 5.454568 4.710789 3.677401 2.444038 0.000000 6.511516 7.242775 6.909708 7.057306 1.011330 8.481605 9.664035 7.093126 8.857912 9.860011 11.236378 8.122742 11.599470 4.765623 4.022601 4.517992 2.635034 3.342704 2.107033 8.648419 9.774339 10.586110 6.318901 7.106812 9.892434 8.977709 9.891787 9.113664 12.018798 11.389332 7.229151 7.127048 8.144852 8.772859 10.989524 12.628273 11.635478 4.711037 5.454479 2.444079 3.677382 1.750940 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4702412 0.1768783 0.1585747</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.96585 -9.92934 -9.92299 -9.92238 -9.92194 -9.91443 -9.91393 -9.89929 -9.88977 -9.88223 -9.87282 -9.87094 -9.86752 -9.86173 -7.92078 -5.94084 -5.93821 -5.93579 -1.07926 -0.95620 -0.85669 -0.84712 -0.79623 -0.74083 -0.70894 -0.70294 -0.70083 -0.66688 -0.64102 -0.61066 -0.59064 -0.58261 -0.55402 -0.54017 -0.51746 -0.50690 -0.50137 -0.49138 -0.48773 -0.44420 -0.43310 -0.42334 -0.41788 -0.41386 -0.40856 -0.40079 -0.39447 -0.37968 -0.37064 -0.36894 -0.36544 -0.36389 -0.35117 -0.34617 -0.32972 -0.32602 -0.31872 -0.30496 -0.29862 -0.29315 -0.29010 -0.28433 -0.27324 -0.26929 -0.26265 -0.25578 -0.25428 -0.24788 -0.24589 -0.24351 -0.21430 -0.19062</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.05189 -0.04331 0.00487 0.04308 0.05720 0.05952 0.06751 0.08380 0.08998 0.09694 0.10066 0.10317 0.10718 0.11636 0.11810 0.12922 0.13110 0.13994 0.14529 0.14663 0.15071 0.15409 0.15987 0.16336 0.17100 0.17814 0.17953 0.18618 0.18841 0.19004 0.19666 0.20402 0.20901 0.21111 0.22024 0.22664 0.22758 0.23507 0.24057 0.24637 0.25255 0.26044 0.26499 0.27307 0.27860 0.28178 0.29207 0.29626 0.30480 0.31738 0.31869 0.32689 0.33219 0.33526 0.33775 0.34559 0.35038 0.36336 0.36590 0.37532 0.37988 0.38544 0.39210 0.39758 0.40683 0.41081 0.41702 0.42028 0.43117 0.43393 0.44293 0.44889 0.45910 0.47080 0.47656 0.48943 0.49537 0.50826 0.51542 0.51856 0.53366 0.54048 0.55053 0.57672 0.58894 0.59538 0.60852 0.62164 0.63152 0.64314 0.65364 0.67268 0.67827 0.69164 0.69946 0.72401 0.74678 0.75529 0.78898 0.80007 0.82191 0.85079 0.86115 0.87441 0.88571 0.89520 0.90124 0.92305 0.92397 0.95032 0.95960 0.96893 0.97346 0.99803 1.01172 1.02272 1.03272 1.03748 1.04314 1.06246 1.07282 1.08237 1.09883 1.10742 1.11245 1.12299 1.13617 1.15486 1.17017 1.17514 1.19238 1.20520 1.20846 1.21347 1.23730 1.28468 1.31843 1.34839 1.36491 1.39362 1.39613 1.46052 1.47848 1.54377 1.57506 1.65993 5.07670 5.09874 5.21350 7.43539 22.28274 22.48540 22.53551 22.56651 22.56879 22.60030 22.63487 22.64402 22.66672 22.68326 22.69933 22.70733 22.71424 22.79341 31.47885 31.48209 41.55057 41.55684 191.70095</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.3703 -13.4528 -8.9176 0.5325 8.5522 -9.4815</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-236.8755 -28.6600 -69.7178 -8.2457 -35.9938 -52.5596 -42.9889 -13.3352 -6.6883 15.1373</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5685.8034 -2151.3129 -1129.9243 119.3473 317.7474 -87.1592 -12.1093 137.9007 -63.0933 -1527.3345 -1157.0757 -535.7101 -15.9276 13.5465 -32.0886</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.395503"
                                 y3="0.919981"
                                 z3="1.131538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.327613"
                                 y3="2.07335"
                                 z3="0.237578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.619548"
                                 y3="1.019355"
                                 z3="2.738709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.681613"
                                 y3="-0.558407"
                                 z3="0.917565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.831015"
                                 y3="-0.103322"
                                 z3="-1.384683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.436497"
                                 y3="-1.614143"
                                 z3="-0.498574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.574022"
                                 y3="-0.714499"
                                 z3="0.051951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.059742"
                                 y3="-0.891397"
                                 z3="-0.475108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.403478"
                                 y3="-2.97442"
                                 z3="0.250727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.776583"
                                 y3="0.618522"
                                 z3="-0.704273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.051506"
                                 y3="1.369082"
                                 z3="-0.25394">
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                           <atom elementType="C"
                                 id="a13"
                                 x3="5.238954"
                                 y3="2.718275"
                                 z3="-0.980751">
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                           <atom elementType="C"
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                                 x3="-2.075258"
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.095039"
                                 y3="0.045641"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.272714"
                                 y3="0.947793"
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                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.35199"
                                 y3="-0.189353"
                                 z3="0.56261">
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                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.530929"
                                 y3="0.709837"
                                 z3="-1.579999">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.587592"
                                 y3="0.13189"
                                 z3="-0.810438">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="2.641638"
                                 y3="-1.820232"
                                 z3="-1.573547">
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                                 id="a23"
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                           <atom elementType="H"
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                                 y3="-3.41727"
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                           <atom elementType="H"
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                                 id="a38"
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                           </atom>
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                                 id="a39"
                                 x3="-1.466518"
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                                 z3="-1.568798">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.161898"
                                 y3="-0.612332"
                                 z3="1.16822">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.706339"
                                 y3="0.98006"
                                 z3="-2.627749">
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                           </atom>
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                                 id="a42"
                                 x3="-6.013693"
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                                 z3="-2.353839">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.592647"
                                 y3="-0.495969"
                                 z3="-0.838714">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.088047 0.000000 5.438399 4.740002 5.953971 4.802541 11.178274 4.281148 2.783790 4.814169 5.243487 2.175930 1.108959 6.713189 2.180226 7.153758 8.237288 7.524633 9.514380 8.905840 9.829665 4.764053 2.626864 2.996277 5.900670 4.523490 5.245973 5.171780 3.091493 2.524352 1.776472 0.000000 2.368423 3.617826 2.805288 1.032696 6.859171 2.943944 3.643454 2.151991 2.959645 4.559200 5.747998 3.396940 6.855774 3.244915 3.656836 4.223098 4.856017 5.294671 5.573502 3.895277 3.217982 4.485945 2.480326 2.992971 3.986515 2.431960 5.145358 4.215009 6.314070 5.559359 0.000000 4.809935 5.735897 5.590691 3.297944 7.215509 2.936958 4.372401 2.862413 2.214579 5.502113 6.882320 1.106372 8.071405 4.915485 5.216108 5.347232 5.875901 5.991530 6.240341 3.249138 4.560495 4.798625 2.287008 3.889203 3.110893 2.559411 5.603292 5.565840 7.107510 7.050183 2.862942 0.000000 6.020757 6.588360 6.987668 4.385984 8.445825 2.863982 4.268103 3.460033 2.199838 5.343661 6.665920 1.106564 7.843632 6.258187 6.779885 6.423739 7.396420 7.070978 7.536603 2.619916 4.812569 4.370624 2.997951 4.294258 2.555252 3.114429 5.170093 5.700722 6.656516 7.048444 4.246774 1.784265 0.000000 6.231147 7.124850 6.806916 4.521750 8.913094 3.562482 4.745299 4.151212 2.197228 6.112982 7.292559 1.105511 8.643450 6.592549 6.830705 7.099662 7.528962 7.772483 7.978215 3.813353 4.931450 4.775118 3.850524 5.190368 2.490610 2.542936 6.227431 6.452757 7.265867 7.426790 4.022080 1.781228 1.786233 0.000000 5.707910 4.381416 6.561814 5.670887 10.805865 5.373119 4.264263 5.424063 6.742300 2.834650 2.194498 7.984475 1.105978 7.121717 8.412884 7.087395 9.531458 8.387244 9.538696 5.544615 4.444955 4.756096 6.378926 4.637959 6.942789 6.877840 3.175304 2.583809 3.107458 2.539912 6.645926 8.133570 8.112027 8.902079 0.000000 7.170753 6.006632 7.889125 6.840983 12.464445 6.114856 4.771446 6.560340 7.312166 3.538618 2.205012 8.674414 1.105836 8.698508 9.946804 8.739946 11.116675 10.053534 11.183189 6.228778 4.981590 4.866843 7.550689 5.937422 7.245253 7.464338 3.824114 3.796320 2.532436 2.530934 7.735647 9.023651 8.771913 9.487256 1.788132 0.000000 6.756369 5.522228 7.799387 6.343905 11.485660 5.320488 4.285304 5.716793 6.682929 2.840562 2.198637 7.861301 1.106894 8.025971 9.355503 7.836050 10.396101 9.055670 10.279186 5.167362 4.838794 4.470593 6.563073 4.975784 6.681372 7.066096 2.623196 3.137790 2.552644 3.107608 7.294850 8.186167 7.774758 8.772249 1.786281 1.788240 0.000000 2.944239 4.402642 2.635790 3.839008 4.626445 6.167242 6.857608 4.847624 6.323520 7.337215 8.475808 6.277873 9.215282 2.175080 1.095211 3.452522 2.183693 3.933684 3.461966 6.919594 6.383364 7.829993 4.719687 5.194377 7.395999 5.826384 7.870285 6.593089 9.277563 8.209096 3.472268 5.332474 7.002031 6.783644 8.647090 10.094969 9.672378 0.000000 2.948072 2.627903 4.408431 3.836577 4.627093 5.059483 5.709590 3.595962 6.133346 5.374330 6.649535 6.254106 6.854847 2.173954 3.452005 1.094890 3.932683 2.183895 3.461379 5.233586 5.854335 6.762654 3.463325 2.998937 7.099081 6.297708 5.402020 4.490910 7.525053 6.900901 4.460823 5.555496 6.383370 7.252441 6.215043 7.888682 6.899244 4.342157 0.000000 5.006780 6.181724 5.075606 5.849132 2.687772 7.843305 8.807542 6.441056 7.978481 9.215078 10.500579 7.512746 11.130532 3.416001 2.169178 3.934678 1.096186 3.458453 2.190612 8.358916 8.530688 9.772810 5.931688 6.715815 9.078764 7.692049 9.531896 8.458957 11.293801 10.392399 5.496370 6.427367 8.026938 7.978730 10.528969 12.089637 11.422516 2.516326 5.028566 0.000000 5.009739 5.067361 6.191017 5.847243 2.689456 6.999837 7.940780 5.554434 7.826455 7.734636 9.082189 7.491030 9.260252 3.416114 3.935335 2.169454 3.458726 1.096161 2.190575 7.017820 8.139823 8.934883 4.983492 5.197167 8.835819 8.055829 7.609806 6.937290 9.896209 9.387695 6.171685 6.612864 7.488332 8.381274 8.632786 10.308787 9.179711 5.029570 2.516680 4.366204 0.000000 6.657228 7.117689 7.470094 7.484544 1.016040 8.827702 9.921896 7.391143 9.345507 9.939747 11.329446 8.722082 11.625389 4.799191 4.558009 4.059460 3.372844 2.662048 2.101412 8.908991 10.023702 10.891295 6.656851 7.287733 10.398287 9.478030 9.870989 9.170158 12.120714 11.552079 7.514531 7.707281 8.780126 9.416237 10.998672 12.671991 11.592251 5.521828 4.789002 3.701080 2.470403 0.000000 6.655178 7.459879 7.125452 7.483533 1.016040 9.104474 10.207948 7.671220 9.394672 10.429817 11.807060 8.727448 12.261253 4.798162 4.057720 4.557654 2.660501 3.373068 2.101250 9.357653 10.150898 11.172985 6.958422 7.765826 10.479434 9.354683 10.514434 9.665148 12.597249 11.888954 7.300592 7.642346 8.965958 9.273482 11.638102 13.284012 12.360801 4.786719 5.521743 2.467462 3.702712 1.742569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4768472 0.1582675 0.1413483</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= 238 238 238 238 238 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13861 NPrTT= 68366 LenC2= 11884 LenP2D= 36276.</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= 246 RedAO= T EigKep= 6.24D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 234 234 235 235 235 MxSgAt= 43 MxSgA2= 43.</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">-1203.79334333121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.86945209583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076108764617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.32979363571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460341539883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.40344290541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073649269694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51973246176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116289556356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52321778195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003485320186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52439542320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001177641252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52472852695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333103751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52474213332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013606367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462034174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000121791575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462222712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001885378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462186114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000365982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462285874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000997598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462296330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462296726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462296733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462296736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.52462296736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1204.52462297</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.201361030626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.156907155204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.084533888838e+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">IVT=      203136 IEndB=      203136 NGot=   402653184 MDV=   402527451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527451 LenY=   402466494</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">Fock matrices will be formed incrementally for  20 cycles.</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">-1.70051630e+00 -1.91572008e+00 -1.86540375e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 8 8 7 7 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039534617 -0.096605616 -0.067611576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085049712 0.135998173 -0.077092625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031698999 -0.004522111 0.177342194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031343769 -0.034377955 -0.009661350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014741694 0.002545055 0.008449321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010025983 0.001755477 0.008038267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997018 0.002593739 0.000593074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001146253 -0.003389411 0.008596921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857936 0.001763418 -0.006123431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004574317 -0.004445677 0.002625100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003355189 -0.001994933 -0.001171179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001970353 -0.004256503 0.002309358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004250416 0.004192574 0.000322980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014723037 0.001157779 -0.010228593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013437825 -0.010242873 0.007897855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002550407 0.004154511 -0.017657363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514761 -0.006743075 0.017717555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012777872 0.008458512 -0.010564552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037297457 -0.006679168 -0.021862345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001534498 -0.002149969 -0.008890665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002157325 0.000906291 0.006727450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005704380 -0.006071727 -0.001050492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005875420 -0.006137599 -0.007249177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975435 0.007665926 0.000635451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007172963 0.000045093 -0.000136318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271278 0.003405104 0.007948952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000400434 -0.000400342 -0.009545967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006279888 0.005358148 0.001439851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006961715 -0.005307738 -0.000495404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000021599 -0.000775090 0.007936859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001319206 0.007170569 0.001876114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008093648 0.001137779 0.000044972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001249645 -0.001430212 -0.007196221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000710535 -0.007071274 0.002200710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005463190 0.004041285 0.001124219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005709119 0.005786187 0.000516017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000173179 0.000375373 -0.007603159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003222883 0.001215750 0.006751174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005822284 0.004836303 0.000366739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005126014 -0.002513416 0.001836843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662046 0.001466074 -0.005556965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517858 0.000376685 -0.003359728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003952943 -0.001291115 -0.000240866</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.177342194</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026070105</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">-1204.59540000567</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542588570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025880026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542462577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001259929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542600365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001377885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542603224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542604094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542604246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542604255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542604252</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">-1204.59542604257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1204.59542604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199376948939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.037747153329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.026582226695e+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">IVT=      203136 IEndB=      203136 NGot=   402653184 MDV=   402527451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527451 LenY=   402466494</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">Fock matrices will be formed incrementally for  20 cycles.</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="246">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">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 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.294230 -18.754428 -18.753633 -14.033551 -14.021672 -9.979360 -9.946458 -9.933887 -9.933404 -9.927669 -9.926148 -9.925796 -9.900609 -9.890597 -9.885744 -9.873542 -9.873380 -9.869405 -9.864918 -7.884854 -5.904682 -5.902935 -5.902234 -0.967167 -0.872277 -0.867406 -0.825433 -0.792194 -0.729092 -0.702227 -0.699655 -0.692672 -0.657280 -0.633494 -0.608779 -0.584508 -0.582397 -0.554600 -0.537858 -0.503770 -0.500648 -0.497925 -0.494810 -0.482143 -0.439223 -0.430894 -0.418983 -0.415036 -0.410272 -0.399722 -0.397501 -0.391582 -0.378403 -0.371246 -0.365636 -0.363381 -0.358026 -0.345717 -0.339124 -0.328412 -0.322853 -0.315861 -0.304735 -0.299305 -0.288482 -0.285274 -0.276335 -0.265921 -0.259967 -0.252845 -0.250265 -0.247772 -0.232438 -0.230439 -0.229372 -0.214220 -0.197294 -0.072224 -0.062339 -0.059737 -0.005418 0.011977 0.024054 0.040752 0.054803 0.084316 0.085902 0.090909 0.094905 0.100933 0.105492 0.116674 0.122434 0.128855 0.133781 0.140121 0.141676 0.146562 0.148058 0.155255 0.159186 0.163902 0.165103 0.177218 0.177999 0.182979 0.188557 0.192871 0.200809 0.201821 0.205914 0.211203 0.216606 0.220734 0.224394 0.237208 0.244951 0.247682 0.257889 0.262848 0.267107 0.269568 0.282326 0.288450 0.293428 0.305791 0.314064 0.319882 0.323330 0.325622 0.327505 0.334015 0.338198 0.347694 0.358755 0.365419 0.370962 0.374057 0.378784 0.383874 0.387964 0.389836 0.395825 0.400564 0.405801 0.417425 0.420691 0.434413 0.440585 0.444192 0.464713 0.469066 0.471826 0.488507 0.497550 0.507080 0.512312 0.519403 0.523388 0.537240 0.561670 0.578953 0.580959 0.599371 0.601453 0.610291 0.627677 0.636069 0.646779 0.675075 0.687747 0.702655 0.707263 0.735536 0.742033 0.774307 0.781117 0.799759 0.815878 0.842864 0.863979 0.875137 0.883255 0.892724 0.905230 0.914569 0.942851 0.951594 0.957178 0.971832 0.982856 1.002424 1.006956 1.022325 1.027515 1.036122 1.050078 1.072858 1.080677 1.089877 1.095069 1.099229 1.111021 1.125234 1.140895 1.151946 1.173974 1.183197 1.192508 1.198261 1.209132 1.219884 1.266347 1.305446 1.330041 1.348219 1.375683 1.384814 1.415160 1.451388 1.469666 1.525639 1.588828 5.069015 5.101448 5.154849 7.398850 22.257573 22.481457 22.516462 22.553122 22.566116 22.597344 22.608846 22.632786 22.660718 22.672947 22.686362 22.691241 22.708817 22.754715 31.451924 31.468289 41.452840 41.462065 191.642726</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.098382 29.118811 29.118861 22.046855 22.047546 15.958115 15.953441 15.954884 15.955011 15.958034 15.955123 15.955164 15.958866 15.958245 15.957521 15.958840 15.957602 15.957871 15.957699 18.407984 17.469710 17.476872 17.477274 2.552466 2.837869 1.850397 1.944474 1.601934 1.445693 1.615687 1.839544 1.355782 1.469580 1.974832 1.801707 1.409768 1.403040 1.860190 1.427428 1.215078 1.338262 1.356371 1.241929 1.680452 1.946758 1.325019 1.476181 1.319406 1.197181 1.219148 1.183370 0.913934 2.299009 1.537856 1.176163 1.135155 1.111528 1.083578 1.157177 1.384613 1.101376 1.251410 1.239501 1.203699 1.113428 1.222354 1.169257 1.196857 1.126616 1.452321 1.158408 2.099667 2.159780 2.277979 2.278122 1.672502 1.617925 3.094234 2.213316 1.390744 2.570988 2.623929 2.812271 1.403899 1.267606 1.205408 1.764451 1.184513 1.326822 1.064436 1.097511 1.051451 1.074422 1.261990 1.238403 1.266607 1.272385 1.319330 1.182177 1.425904 1.028612 1.397977 1.247474 1.207690 1.264656 1.151757 1.050474 1.013441 1.170933 1.012047 1.133155 1.186985 1.270097 1.281494 1.238543 1.375065 1.466202 1.338828 1.234010 1.287222 1.576775 1.338041 1.424162 1.296417 1.337855 1.451909 1.491802 1.519434 1.395873 1.503721 1.711339 1.881771 1.764308 1.665252 1.638851 1.624179 1.604315 1.677695 2.265274 1.888959 2.066220 1.981016 2.099082 1.789859 1.815936 2.270426 2.252002 2.180057 2.187052 2.095213 1.704610 2.307488 1.912881 2.050031 2.344547 2.333562 2.321244 2.248485 1.904060 2.137588 1.891145 2.370720 2.150574 2.234021 2.959143 2.761008 2.272039 2.044029 2.263735 2.283887 2.313790 2.555386 2.260603 2.168266 2.391196 2.597087 2.690224 2.645880 2.736312 2.689130 2.673750 2.928534 3.053107 3.049977 2.978820 2.943374 2.918422 2.955861 3.021247 2.988736 2.981174 3.119507 2.986559 3.065876 2.732823 3.013023 2.977589 2.774819 2.752317 2.765318 2.738043 2.602491 2.687550 2.714513 2.807101 2.785206 2.594791 2.615947 2.641203 2.639584 2.687995 2.601257 2.845859 2.856743 2.849447 2.875979 3.126699 3.201849 3.451519 3.224542 4.570933 3.192906 4.286892 13.860301 13.828233 13.875113 29.757047 57.409558 57.416605 57.409161 57.406829 57.413100 57.403186 57.393151 57.403660 57.391375 57.385882 57.396710 57.380542 57.375486 57.383178 80.073650 80.071168 105.854777 105.852441 495.407347</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.199376948939D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9411.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T07:51:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O N N 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.153027 -0.549535 -0.568894 -0.642939 -0.699805 -0.000993 -0.391863 -0.429263 -0.425196 -0.384355 -0.370673 -0.722835 -0.705790 -0.139416 -0.239435 -0.199449 -0.401353 -0.425166 0.537166 0.191520 0.216628 0.183199 0.244364 0.258805 0.216189 0.208189 0.180688 0.233710 0.191892 0.207491 0.331393 0.216569 0.218244 0.222243 0.225965 0.214835 0.205585 0.277372 0.274333 0.235069 0.235293 0.308787 0.308403</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="72">-9.97936 -9.94646 -9.93389 -9.93340 -9.92767 -9.92615 -9.92580 -9.90061 -9.89060 -9.88574 -9.87354 -9.87338 -9.86940 -9.86492 -7.88485 -5.90468 -5.90294 -5.90223 -0.96717 -0.87228 -0.86741 -0.82543 -0.79219 -0.72909 -0.70223 -0.69966 -0.69267 -0.65728 -0.63349 -0.60878 -0.58451 -0.58240 -0.55460 -0.53786 -0.50377 -0.50065 -0.49793 -0.49481 -0.48214 -0.43922 -0.43089 -0.41898 -0.41504 -0.41027 -0.39972 -0.39750 -0.39158 -0.37840 -0.37125 -0.36564 -0.36338 -0.35803 -0.34572 -0.33912 -0.32841 -0.32285 -0.31586 -0.30474 -0.29931 -0.28848 -0.28527 -0.27634 -0.26592 -0.25997 -0.25285 -0.25027 -0.24777 -0.23244 -0.23044 -0.22937 -0.21422 -0.19729</array>
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                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103843</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H24N2O2S)]</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="-0.3955"
                        y3="0.91998"
                        z3="1.13154"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.32761"
                        y3="2.07335"
                        z3="0.23758"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.61955"
                        y3="1.01936"
                        z3="2.73871"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.68161"
                        y3="-0.55841"
                        z3="0.91757"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-5.83102"
                        y3="-0.10332"
                        z3="-1.38468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.4365"
                        y3="-1.61414"
                        z3="-0.49857"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57402"
                        y3="-0.7145"
                        z3="0.05195"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05974"
                        y3="-0.8914"
                        z3="-0.47511"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.40348"
                        y3="-2.97442"
                        z3="0.25073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.77658"
                        y3="0.61852"
                        z3="-0.70427"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.05151"
                        y3="1.36908"
                        z3="-0.25394"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.38313"
                        y3="-3.99754"
                        z3="-0.29615"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.23895"
                        y3="2.71828"
                        z3="-0.98075"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.07526"
                        y3="0.60087"
                        z3="0.34977"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.09504"
                        y3="0.04564"
                        z3="1.14585"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.27271"
                        y3="0.94779"
                        z3="-0.9998"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.35199"
                        y3="-0.18935"
                        z3="0.56261"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.53093"
                        y3="0.70984"
                        z3="-1.5800"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.58759"
                        y3="0.13189"
                        z3="-0.81044"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.64164"
                        y3="-1.82023"
                        z3="-1.57355"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.36786"
                        y3="-0.49683"
                        z3="1.11808"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.51865"
                        y3="-1.29744"
                        z3="0.01698"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.29046"
                        y3="-1.50573"
                        z3="-0.99016"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.15078"
                        y3="0.06439"
                        z3="-1.02137"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.41792"
                        y3="-3.41727"
                        z3="0.19716"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.21449"
                        y3="-2.78745"
                        z3="1.32776"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.83753"
                        y3="0.42385"
                        z3="-1.7972"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.90316"
                        y3="1.28077"
                        z3="-0.54205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.93853"
                        y3="0.72477"
                        z3="-0.42633"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.99919"
                        y3="1.54323"
                        z3="0.84001"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.27923"
                        y3="-1.32287"
                        z3="1.48339"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.33946"
                        y3="-3.64675"
                        z3="-0.18765"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.55675"
                        y3="-4.19633"
                        z3="-1.37077"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.46344"
                        y3="-4.96038"
                        z3="0.24111"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.37845"
                        y3="3.38713"
                        z3="-0.79274"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.15405"
                        y3="3.23876"
                        z3="-0.64226"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.3174"
                        y3="2.57185"
                        z3="-2.07511"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.91344"
                        y3="-0.16426"
                        z3="2.2053"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.46652"
                        y3="1.42221"
                        z3="-1.5688"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.1619"
                        y3="-0.61233"
                        z3="1.16822"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.70634"
                        y3="0.98006"
                        z3="-2.62775"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.01369"
                        y3="0.14102"
                        z3="-2.35384"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.59265"
                        y3="-0.49597"
                        z3="-0.83871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <formula concise="C 14 H 24 N 2 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</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/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/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-12197.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=000103843-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">000103843</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 14 14 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">0 0 0 2 2 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000083 0.000016 0.111181 0.026339</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">-2.680774e-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">1607.1925446282</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-0.395503"
                                 y3="0.919981"
                                 z3="1.131538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.327613"
                                 y3="2.07335"
                                 z3="0.237578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.619548"
                                 y3="1.019355"
                                 z3="2.738709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.681613"
                                 y3="-0.558407"
                                 z3="0.917565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.831015"
                                 y3="-0.103322"
                                 z3="-1.384683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.436497"
                                 y3="-1.614143"
                                 z3="-0.498574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.574022"
                                 y3="-0.714499"
                                 z3="0.051951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.059742"
                                 y3="-0.891397"
                                 z3="-0.475108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.403478"
                                 y3="-2.97442"
                                 z3="0.250727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.776583"
                                 y3="0.618522"
                                 z3="-0.704273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.051506"
                                 y3="1.369082"
                                 z3="-0.25394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.383127"
                                 y3="-3.997539"
                                 z3="-0.296147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.238954"
                                 y3="2.718275"
                                 z3="-0.980751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.075258"
                                 y3="0.600871"
                                 z3="0.349772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.095039"
                                 y3="0.045641"
                                 z3="1.145849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.272714"
                                 y3="0.947793"
                                 z3="-0.999803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.35199"
                                 y3="-0.189353"
                                 z3="0.56261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.530929"
                                 y3="0.709837"
                                 z3="-1.579999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.587592"
                                 y3="0.13189"
                                 z3="-0.810438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.641638"
                                 y3="-1.820232"
                                 z3="-1.573547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.367861"
                                 y3="-0.49683"
                                 z3="1.118077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.518655"
                                 y3="-1.297437"
                                 z3="0.016982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.290455"
                                 y3="-1.505729"
                                 z3="-0.990163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.150782"
                                 y3="0.064391"
                                 z3="-1.021367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.417923"
                                 y3="-3.41727"
                                 z3="0.197155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.214485"
                                 y3="-2.787451"
                                 z3="1.327763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.837529"
                                 y3="0.423847"
                                 z3="-1.797195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.903157"
                                 y3="1.280769"
                                 z3="-0.542053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.938531"
                                 y3="0.724765"
                                 z3="-0.426329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.999194"
                                 y3="1.543229"
                                 z3="0.840009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.279232"
                                 y3="-1.322866"
                                 z3="1.483387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.339463"
                                 y3="-3.646751"
                                 z3="-0.18765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.556748"
                                 y3="-4.196333"
                                 z3="-1.370773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.463437"
                                 y3="-4.960381"
                                 z3="0.241105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.378446"
                                 y3="3.387128"
                                 z3="-0.792737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.154047"
                                 y3="3.238757"
                                 z3="-0.642261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.317401"
                                 y3="2.571847"
                                 z3="-2.07511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.913435"
                                 y3="-0.164264"
                                 z3="2.205304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.466518"
                                 y3="1.422214"
                                 z3="-1.568798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.161898"
                                 y3="-0.612332"
                                 z3="1.16822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.706339"
                                 y3="0.98006"
                                 z3="-2.627749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.013693"
                                 y3="0.141021"
                                 z3="-2.353839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.592647"
                                 y3="-0.495969"
                                 z3="-0.838714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.628595 0.000000 1.625752 2.874661 0.000000 1.841628 2.741139 2.738415 0.000000 6.076455 6.730403 6.739596 6.922555 0.000000 4.135127 4.311255 5.172497 2.489909 8.451007 0.000000 4.426529 4.283192 5.273609 3.023191 9.533739 1.551258 0.000000 2.824914 3.135867 4.098732 1.481014 6.995064 1.555110 2.575012 0.000000 4.876113 5.457964 5.592761 3.040824 8.872691 1.553350 2.552827 2.582915 0.000000 4.568083 3.859923 5.598282 3.687053 9.658673 2.612075 1.545914 3.116664 3.963165 0.000000 5.638364 4.801328 6.421768 4.917683 11.039738 3.974638 2.572516 4.592696 5.112020 1.546470 0.000000 5.420684 6.185036 6.195989 3.713872 8.270047 2.613645 3.962265 3.128054 1.544979 5.215670 6.500724 0.000000 6.280345 5.101130 7.144421 5.925336 11.431045 5.182288 3.952519 5.545378 6.477904 2.573700 1.543928 7.774204 0.000000 1.880044 2.820385 2.828646 3.044118 4.196419 5.097245 5.808034 3.568685 5.731631 5.946038 7.193426 5.789906 7.729902 0.000000 2.837635 4.080577 3.100545 3.831460 3.729792 6.004740 6.800794 4.557164 6.336853 7.139351 8.371207 6.203276 9.006711 1.407825 0.000000 2.840301 3.091875 4.088343 3.830533 3.730212 5.384368 6.168770 3.842289 6.230117 6.065456 7.374144 6.190042 7.717521 1.407372 2.468586 0.000000 4.148264 5.208086 4.486369 5.059580 2.446807 7.017100 7.959788 5.554869 7.313701 8.266278 9.566672 6.937673 10.140142 2.419352 1.405459 2.838595 0.000000 4.150601 4.477845 5.217584 5.058832 2.447401 6.494654 7.427807 4.985880 7.220976 7.360365 8.709261 6.924999 9.016860 2.419683 2.839261 1.405829 2.464439 0.000000 4.686787 5.387657 5.397167 5.588115 1.389670 7.244565 8.250578 5.749082 7.723360 8.378992 9.734092 7.277786 10.162647 2.806751 2.462156 2.461751 1.429673 1.429260 0.000000 4.904129 4.877998 6.106893 3.411677 8.646924 1.113608 2.175828 2.138153 2.171830 2.826881 4.209578 2.820685 5.262652 5.640036 6.617104 5.669392 7.492247 6.670973 7.526944 0.000000 4.021249 4.077280 4.563408 2.694425 9.541382 2.174716 1.107478 2.832196 2.796566 2.175321 2.863340 4.265462 4.271179 5.605603 6.485686 6.195840 7.745914 7.505262 8.209975 3.086038 0.000000 5.505282 5.382908 6.259110 4.010001 10.512195 2.168290 1.110572 3.517257 2.709406 2.177563 2.732701 4.149715 4.200029 6.869790 7.813228 7.224791 8.956221 8.448390 9.254801 2.515212 1.782613 0.000000 3.294878 3.783984 4.594414 2.165606 6.292439 2.204293 3.534665 1.111075 2.856874 4.092342 5.610184 2.807972 6.506146 3.439446 4.293118 3.548197 5.069146 4.456413 5.148732 2.442808 3.864322 4.351483 0.000000 2.785324 2.509674 4.264293 2.089845 6.993255 2.178039 2.762385 1.104635 3.524463 2.702303 4.184114 4.132699 4.874208 3.546148 4.766988 3.535702 5.731829 4.758896 5.742646 2.465635 3.131713 3.778268 1.790646 0.000000 5.850388 6.300679 6.514930 4.022373 9.951247 2.167603 2.711166 3.520368 1.108190 4.150762 5.077524 2.172661 6.507575 6.807627 7.437099 7.271164 8.421672 8.275133 8.814763 2.507695 3.062609 2.395363 3.852891 4.329745 0.000000 4.538237 5.326929 4.951190 2.736164 8.904605 2.182074 2.788040 2.859859 1.109361 4.262625 5.275153 2.189190 6.692508 5.553295 6.020843 6.285266 7.103110 7.327748 7.704720 3.087972 2.573167 3.040968 3.273757 3.844851 1.767260 0.000000 5.171285 4.379574 6.387064 4.277213 9.691688 2.793333 2.187375 3.345726 4.218851 1.111796 2.179185 5.275025 2.809799 6.293000 7.540892 6.184288 8.544760 7.377204 8.487732 2.552658 3.093064 2.591908 4.117803 2.819526 4.348296 4.765718 0.000000 3.716481 2.805252 4.820911 3.232385 8.883214 2.932606 2.187235 2.849731 4.357156 1.108043 2.169380 5.498318 2.777558 5.103159 6.352394 5.206731 7.484564 6.542229 7.583091 3.278503 2.476255 3.093461 3.845983 2.186352 4.783616 4.529999 1.784026 0.000000 6.525722 5.808774 7.287843 5.575641 11.837499 4.211882 2.809116 5.139741 5.161296 2.182329 1.109809 6.562683 2.184233 8.052236 9.194473 8.234267 10.378267 9.539489 10.549801 4.320026 3.238183 2.510353 6.098670 4.869569 4.888625 5.411194 2.526665 3.088046 0.000000 5.438399 4.740002 5.953971 4.802540 11.178274 4.281147 2.783790 4.814169 5.243486 2.175929 1.108958 6.713189 2.180226 7.153757 8.237288 7.524633 9.514380 8.905840 9.829665 4.764052 2.626863 2.996277 5.900669 4.523490 5.245973 5.171779 3.091493 2.524352 1.776471 0.000000 2.368423 3.617826 2.805288 1.032697 6.859171 2.943944 3.643454 2.151991 2.959646 4.559200 5.747999 3.396940 6.855774 3.244915 3.656836 4.223098 4.856017 5.294671 5.573502 3.895277 3.217983 4.485944 2.480325 2.992971 3.986515 2.431961 5.145357 4.215009 6.314069 5.559359 0.000000 4.809935 5.735897 5.590691 3.297944 7.215509 2.936958 4.372400 2.862413 2.214579 5.502113 6.882320 1.106372 8.071405 4.915485 5.216108 5.347233 5.875902 5.991530 6.240342 3.249137 4.560496 4.798624 2.287008 3.889203 3.110893 2.559410 5.603291 5.565841 7.107509 7.050182 2.862941 0.000000 6.020757 6.588360 6.987668 4.385984 8.445826 2.863982 4.268103 3.460034 2.199838 5.343662 6.665920 1.106564 7.843632 6.258187 6.779886 6.423740 7.396421 7.070978 7.536604 2.619916 4.812570 4.370624 2.997951 4.294259 2.555251 3.114428 5.170093 5.700723 6.656516 7.048444 4.246774 1.784265 0.000000 6.231146 7.124849 6.806915 4.521750 8.913094 3.562482 4.745299 4.151212 2.197228 6.112981 7.292559 1.105511 8.643449 6.592548 6.830704 7.099662 7.528962 7.772482 7.978215 3.813352 4.931450 4.775117 3.850523 5.190368 2.490610 2.542936 6.227431 6.452758 7.265867 7.426790 4.022079 1.781228 1.786233 0.000000 5.707910 4.381416 6.561814 5.670886 10.805866 5.373119 4.264263 5.424063 6.742300 2.834651 2.194498 7.984475 1.105978 7.121717 8.412885 7.087395 9.531458 8.387245 9.538696 5.544616 4.444955 4.756096 6.378926 4.637959 6.942789 6.877839 3.175305 2.583809 3.107458 2.539912 6.645927 8.133570 8.112027 8.902079 0.000000 7.170752 6.006632 7.889125 6.840983 12.464445 6.114856 4.771446 6.560340 7.312165 3.538617 2.205011 8.674414 1.105836 8.698508 9.946804 8.739946 11.116675 10.053534 11.183189 6.228778 4.981589 4.866843 7.550688 5.937422 7.245253 7.464337 3.824114 3.796320 2.532435 2.530934 7.735647 9.023651 8.771913 9.487256 1.788132 0.000000 6.756369 5.522229 7.799388 6.343904 11.485661 5.320487 4.285304 5.716793 6.682929 2.840562 2.198637 7.861301 1.106895 8.025971 9.355503 7.836050 10.396101 9.055670 10.279186 5.167362 4.838794 4.470593 6.563073 4.975784 6.681372 7.066096 2.623197 3.137789 2.552644 3.107608 7.294850 8.186167 7.774758 8.772249 1.786281 1.788240 0.000000 2.944239 4.402642 2.635791 3.839009 4.626445 6.167242 6.857608 4.847625 6.323521 7.337216 8.475808 6.277874 9.215282 2.175080 1.095210 3.452522 2.183693 3.933684 3.461966 6.919594 6.383364 7.829993 4.719687 5.194377 7.395999 5.826384 7.870285 6.593090 9.277563 8.209096 3.472268 5.332475 7.002031 6.783644 8.647090 10.094969 9.672379 0.000000 2.948072 2.627904 4.408432 3.836578 4.627093 5.059483 5.709590 3.595962 6.133346 5.374331 6.649535 6.254106 6.854847 2.173955 3.452006 1.094889 3.932683 2.183895 3.461380 5.233586 5.854336 6.762654 3.463325 2.998937 7.099082 6.297708 5.402020 4.490910 7.525053 6.900900 4.460823 5.555497 6.383371 7.252441 6.215043 7.888682 6.899244 4.342157 0.000000 5.006780 6.181724 5.075607 5.849133 2.687773 7.843305 8.807542 6.441056 7.978482 9.215079 10.500579 7.512746 11.130532 3.416001 2.169178 3.934679 1.096187 3.458453 2.190612 8.358916 8.530688 9.772810 5.931689 6.715815 9.078765 7.692049 9.531896 8.458958 11.293801 10.392399 5.496370 6.427368 8.026939 7.978730 10.528969 12.089638 11.422517 2.516325 5.028566 0.000000 5.009739 5.067361 6.191017 5.847243 2.689457 6.999836 7.940779 5.554435 7.826455 7.734636 9.082189 7.491030 9.260252 3.416115 3.935336 2.169454 3.458726 1.096161 2.190575 7.017819 8.139823 8.934882 4.983492 5.197166 8.835819 8.055828 7.609805 6.937290 9.896209 9.387695 6.171684 6.612865 7.488332 8.381274 8.632786 10.308787 9.179710 5.029570 2.516679 4.366205 0.000000 6.657228 7.117689 7.470095 7.484544 1.016040 8.827702 9.921896 7.391143 9.345507 9.939747 11.329446 8.722082 11.625389 4.799192 4.558010 4.059460 3.372844 2.662048 2.101412 8.908991 10.023702 10.891295 6.656852 7.287733 10.398288 9.478030 9.870989 9.170159 12.120714 11.552079 7.514531 7.707281 8.780127 9.416236 10.998673 12.671991 11.592252 5.521828 4.789003 3.701080 2.470404 0.000000 6.655179 7.459880 7.125453 7.483533 1.016040 9.104474 10.207948 7.671221 9.394672 10.429818 11.807060 8.727448 12.261253 4.798162 4.057720 4.557655 2.660501 3.373068 2.101250 9.357653 10.150899 11.172985 6.958423 7.765826 10.479434 9.354683 10.514434 9.665149 12.597249 11.888954 7.300591 7.642347 8.965959 9.273482 11.638103 13.284012 12.360801 4.786719 5.521743 2.467462 3.702713 1.742569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H24N2O2S</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="0.48606"
                                 y3="-0.908317"
                                 z3="1.098931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.237291"
                                 y3="-2.047291"
                                 z3="0.186889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.708304"
                                 y3="-1.032201"
                                 z3="2.704649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.589314"
                                 y3="0.574255"
                                 z3="0.906205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.925274"
                                 y3="0.147243"
                                 z3="-1.395875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.341619"
                                 y3="1.653097"
                                 z3="-0.495643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.480646"
                                 y3="0.746419"
                                 z3="0.040037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.96563"
                                 y3="0.928647"
                                 z3="-0.481669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.307998"
                                 y3="3.00186"
                                 z3="0.274165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.683772"
                                 y3="-0.574809"
                                 z3="-0.736458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.959938"
                                 y3="-1.330763"
                                 z3="-0.298848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.286023"
                                 y3="4.032065"
                                 z3="-0.25612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.1480"
                                 y3="-2.668622"
                                 z3="-1.046162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.166966"
                                 y3="-0.579176"
                                 z3="0.323827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.186474"
                                 y3="-0.037101"
                                 z3="1.129266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.365493"
                                 y3="-0.905868"
                                 z3="-1.030631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.44428"
                                 y3="0.205373"
                                 z3="0.550955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.624564"
                                 y3="-0.660479"
                                 z3="-1.605854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.681004"
                                 y3="-0.095327"
                                 z3="-0.826546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.545412"
                                 y3="1.875621"
                                 z3="-1.567591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.275835"
                                 y3="0.512449"
                                 z3="1.102966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.424644"
                                 y3="1.330801"
                                 z3="0.012899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.19517"
                                 y3="1.549893"
                                 z3="-0.986579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.057071"
                                 y3="-0.018681"
                                 z3="-1.042406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.321932"
                                 y3="3.446523"
                                 z3="0.226236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.120336"
                                 y3="2.798439"
                                 z3="1.348449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.743364"
                                 y3="-0.363576"
                                 z3="-1.826376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.811197"
                                 y3="-1.24034"
                                 z3="-0.583356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.84612"
                                 y3="-0.682992"
                                 z3="-0.462403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.908961"
                                 y3="-1.521477"
                                 z3="0.792398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.186749"
                                 y3="1.329657"
                                 z3="1.483935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.242834"
                                 y3="3.678592"
                                 z3="-0.15185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.458304"
                                 y3="4.247257"
                                 z3="-1.327799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.365914"
                                 y3="4.986761"
                                 z3="0.295539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.288376"
                                 y3="-3.341135"
                                 z3="-0.867383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.063983"
                                 y3="-3.193208"
                                 z3="-0.71653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.22514"
                                 y3="-2.505591"
                                 z3="-2.138264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.003965"
                                 y3="0.156958"
                                 z3="2.191583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.559414"
                                 y3="-1.370797"
                                 z3="-1.60757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.253981"
                                 y3="0.618309"
                                 z3="1.163731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.800804"
                                 y3="-0.915019"
                                 z3="-2.657385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.108726"
                                 y3="-0.082616"
                                 z3="-2.368422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.68673"
                                 y3="0.530802"
                                 z3="-0.843241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a5 a43" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 24 N 2 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22699999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4768472 0.1582675 0.1413482</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= 13861 NPrTT= 68366 LenC2= 11884 LenP2D= 36276.</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= 246 RedAO= T EigKep= 6.24D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 234 234 235 235 235 MxSgAt= 43 MxSgA2= 43.</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">-1203.83052764135</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.52146757497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.309060066380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.99240333418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470935759207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.08581252823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.906590805947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53534860151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.449536073283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.46729227275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.068056328762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.53470461157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067412338819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59443942146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059734809885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59504120448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000601783026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59525869666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217492175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59529587262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037175962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542828371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132411090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542761601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000667700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542887553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001259521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542921805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542933941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542936735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542936885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542936914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542936919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.59542936919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1204.59542937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199376929620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.037747136285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.026582232668e+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=469255807.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203548 IEndB=      203548 NGot=   939524096 MDV=   477802778</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802778 LenY=   477741821</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=  30381 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 939523416 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=469064874.</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= 30381 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.67D+02 1.30D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.53D+02 3.54D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.55D-01 9.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.23D-04 1.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.81D-09 8.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.96D-13 7.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.03D-16 2.03D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 594 with 132 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 206.06 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">269.953 12.597 166.971 -14.164 6.363 181.246</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">437.813 35.251 285.071 -18.153 29.125 404.518</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">PT3545.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T08:06:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-88.29423 -18.75443 -18.75363 -14.03355 -14.02167 -9.97936 -9.94646 -9.93389 -9.93340 -9.92767 -9.92615 -9.92579 -9.90061 -9.89060 -9.88574 -9.87354 -9.87338 -9.86941 -9.86492 -7.88485 -5.90468 -5.90294 -5.90223 -0.96717 -0.87228 -0.86741 -0.82543 -0.79219 -0.72909 -0.70223 -0.69966 -0.69267 -0.65728 -0.63349 -0.60878 -0.58451 -0.58240 -0.55460 -0.53786 -0.50377 -0.50065 -0.49793 -0.49481 -0.48214 -0.43922 -0.43089 -0.41898 -0.41504 -0.41027 -0.39972 -0.39750 -0.39158 -0.37840 -0.37125 -0.36564 -0.36338 -0.35803 -0.34572 -0.33912 -0.32841 -0.32285 -0.31586 -0.30473 -0.29931 -0.28848 -0.28527 -0.27634 -0.26592 -0.25997 -0.25285 -0.25027 -0.24777 -0.23244 -0.23044 -0.22937 -0.21422 -0.19729</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.07222 -0.06234 -0.05974 -0.00542 0.01198 0.02405 0.04075 0.05480 0.08432 0.08590 0.09091 0.09491 0.10093 0.10549 0.11667 0.12243 0.12885 0.13378 0.14012 0.14168 0.14656 0.14806 0.15526 0.15918 0.16390 0.16510 0.17722 0.17800 0.18298 0.18856 0.19287 0.20081 0.20182 0.20591 0.21120 0.21661 0.22073 0.22439 0.23721 0.24495 0.24768 0.25789 0.26285 0.26711 0.26957 0.28233 0.28845 0.29343 0.30579 0.31407 0.31988 0.32333 0.32562 0.32750 0.33401 0.33820 0.34769 0.35876 0.36542 0.37096 0.37406 0.37878 0.38387 0.38796 0.38983 0.39583 0.40056 0.40580 0.41743 0.42069 0.43441 0.44058 0.44419 0.46472 0.46906 0.47183 0.48851 0.49755 0.50708 0.51231 0.51941 0.52339 0.53724 0.56166 0.57895 0.58096 0.59937 0.60145 0.61029 0.62768 0.63605 0.64678 0.67507 0.68775 0.70265 0.70726 0.73554 0.74203 0.77431 0.78112 0.79976 0.81588 0.84287 0.86398 0.87514 0.88326 0.89272 0.90523 0.91457 0.94285 0.95159 0.95718 0.97183 0.98286 1.00243 1.00696 1.02232 1.02751 1.03612 1.05008 1.07286 1.08068 1.08988 1.09507 1.09923 1.11102 1.12523 1.14090 1.15195 1.17398 1.18320 1.19251 1.19826 1.20913 1.21988 1.26635 1.30545 1.33004 1.34822 1.37568 1.38481 1.41516 1.45139 1.46966 1.52564 1.58883 5.06901 5.10145 5.15485 7.39885 22.25757 22.48146 22.51646 22.55312 22.56611 22.59734 22.60885 22.63279 22.66072 22.67295 22.68636 22.69124 22.70882 22.75472 31.45193 31.46829 41.45284 41.46206 191.64273</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O N N 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.981305 -0.542877 -0.540209 -0.516962 -0.687746 0.009192 -0.375263 -0.469737 -0.405914 -0.380657 -0.360539 -0.719924 -0.701623 -0.108242 -0.232247 -0.200416 -0.387981 -0.401024 0.510999 0.186578 0.222569 0.175563 0.227828 0.270077 0.207990 0.208880 0.171982 0.237105 0.185828 0.202953 0.296814 0.213465 0.215009 0.219811 0.222360 0.211453 0.203446 0.281192 0.278707 0.230591 0.230590 0.314680 0.314397</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.981305 -0.542877 -0.540209 -0.220149 -0.058669 0.195770 0.022868 0.028168 0.010956 0.028430 0.028242 -0.071638 -0.064365 -0.108242 0.048946 0.078290 -0.157389 -0.170434 0.510999</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">2.44910522e+00 1.96322290e+00 -1.77880750e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69952784e+02 1.25967062e+01 1.66970609e+02 -1.41635586e+01 6.36275840e+00 1.81246176e+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">-11.9769 -4.8434 0.0019 0.0027 0.0027 4.5898 15.1944 18.3526 23.3357</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="123">14.7676 16.7183 21.1632 38.0253 53.4778 59.9925 89.7297 98.3957 107.1897 113.7979 132.3901 140.2824 158.9524 209.0205 225.5677 232.8740 237.9528 267.5781 270.5982 290.0731 294.8693 322.4640 345.4436 354.6898 398.7333 404.8224 411.9226 418.0334 425.1831 445.7544 457.2971 486.0847 517.7667 566.6823 597.1907 622.5303 706.7741 719.7906 732.1986 763.6399 785.9698 801.1764 814.0856 816.8497 826.8418 833.4983 892.3087 895.1700 918.2830 945.8269 951.1233 963.0021 977.7142 981.8343 1002.8669 1012.3234 1021.0955 1037.4358 1048.0037 1053.9438 1086.9752 1090.2798 1122.3183 1129.0127 1130.3365 1159.3456 1181.6024 1209.3348 1224.7442 1241.8042 1256.5823 1270.6667 1288.5876 1296.6812 1300.8539 1319.6340 1322.6529 1333.2014 1338.4003 1351.4800 1359.7033 1368.1557 1384.4707 1391.5409 1397.0431 1431.1640 1452.8392 1467.1119 1471.8958 1475.0505 1476.2687 1478.4355 1484.4630 1487.1571 1487.4602 1490.6725 1584.2684 1613.2631 1648.2034 2937.3053 2945.9993 2952.7011 2960.4884 2964.4800 2970.2474 2970.6470 2971.8888 3000.2933 3016.8502 3021.0572 3041.7335 3046.2430 3063.5612 3065.7711 3069.9333 3071.4288 3131.2251 3133.6722 3157.1053 3161.9454 3427.4901 3562.8935 3701.8051</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">4.7237 4.5387 3.1387 3.8385 2.3575 2.3842 3.9493 2.7949 3.8148 2.6332 2.9565 4.3985 2.2355 3.6376 1.4025 2.9784 1.3863 3.2947 4.1256 5.8262 3.5622 2.8541 3.6073 3.4380 3.1928 1.0492 2.7472 3.3828 1.6095 2.7343 7.4486 2.5348 2.7303 2.0767 7.0582 6.9159 2.0106 2.5265 1.0976 1.2135 1.8686 5.7178 6.4751 1.2669 1.5037 1.8787 1.8872 1.9978 1.3492 4.6618 1.3420 1.3699 2.0910 4.9068 2.2299 2.2152 1.4430 1.5964 2.5251 2.7006 2.6046 1.9925 1.7450 1.3405 1.5933 2.8658 1.1192 1.3989 1.2415 1.2680 1.1947 1.2738 1.2085 1.3008 1.1129 2.6182 1.2894 1.3785 1.3983 1.4461 1.5154 1.2675 1.2174 1.2121 5.5459 3.6974 1.0796 1.0650 1.0575 1.0490 1.0518 1.0628 1.0774 2.7707 1.0996 1.0659 7.3678 4.7587 1.2266 1.0749 1.0617 1.0723 1.0617 1.0614 1.0374 1.0529 1.0442 1.0935 1.0996 1.1006 1.1017 1.0936 1.0998 1.0999 1.0991 1.1002 1.0888 1.0889 1.0956 1.0962 1.0759 1.0453 1.1040</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">2.3222 1.1741 0.7002 0.4819 0.8378 0.0842 1.6331 0.2895 3.1662 0.2302 2.5590 1.0788 1.9688 5.9832 0.1291 1.9826 0.6609 1.6341 4.7415 2.2498 1.6719 2.2102 3.7998 39.6840 2.6680 0.6036 0.1181 47.9989 274.0127 0.6292 224.9315 1.3601 40.1999 10.9485 30.8821 0.4595 16.0004 5.2724 10.2814 8.3238 5.4388 29.7452 105.8586 0.5553 1.2359 64.0791 5.8384 17.5018 23.5652 49.4832 1.3296 0.4359 21.8417 4.3130 0.6434 4.4519 1.0310 1.7970 51.2623 2.1907 0.9952 13.2778 11.0233 11.2157 4.6342 1.4795 41.8806 3.2298 22.1175 0.9300 2.4189 5.3774 0.5166 4.8795 2.1618 81.8327 4.1595 1.8686 7.5645 12.5784 0.5712 0.7536 12.1030 13.4632 5.8824 1.4484 2.9808 0.8201 8.5480 8.2416 10.3079 4.7429 47.0386 79.5460 5.4930 11.9559 6.9313 154.3839 267.8378 10.3380 8.4774 58.3960 10.3430 65.9984 41.2382 89.9917 15.5664 6.5192 17.5299 0.3423 49.4422 7.5224 83.9378 77.7336 45.0266 74.5989 12.7080 13.8121 5.1167 10.6811 14.3417 111.0445 25.2727</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">16 8 8 7 7 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 1 1 1 1</array>
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22699999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H24N2O2S/c1-3-5-6-12(4-2)11-16-19(17,18)14-9-7-13(15)8-10-14/h7-10,12,16H,3-6,11,15H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,9,10,7,17,18,15,16,8,6,19,14,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,17.1,18.1/rA:43SO1O1NNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s6;s4s6;s6;s7;s10;s9;s11;s1;s14;s14;s15;s16;s5s17s18;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s12;s12;s12;s13;s13;s13;s15;s16;s17;s18;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
