<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000054996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-May-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="0.9538"
                        y3="0.7438"
                        z3="-0.9915"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6453"
                        y3="2.4967"
                        z3="0.2680"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.1203"
                        y3="0.1969"
                        z3="0.3373"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.5217"
                        y3="0.0978"
                        z3="-1.4586"/>
                  <atom elementType="N" id="a5" x3="3.0320" y3="0.2418" z3="0.7047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.1869"
                        y3="-1.0598"
                        z3="0.1077"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.5212"
                        y3="0.1550"
                        z3="0.1390"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.5678"
                        y3="-1.0779"
                        z3="-0.0889"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6898"
                        y3="-0.1874"
                        z3="-0.7991"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.3581"
                        y3="-0.0910"
                        z3="0.5495"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.2005"
                        y3="1.3527"
                        z3="-0.0213"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-6.2649"
                        y3="0.1193"
                        z3="-0.2516"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.4433"
                        y3="-2.3470"
                        z3="0.2818"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5615"
                        y3="0.3470"
                        z3="-0.5179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.5812"
                        y3="1.3345"
                        z3="-0.2178"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.3243"
                        y3="-2.3652"
                        z3="-0.1295"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.1454"
                        y3="0.9620"
                        z3="0.6212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.3071"
                        y3="1.3225"
                        z3="0.3943"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.9688"
                        y3="-0.5117"
                        z3="-1.2528"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.3489"
                        y3="-0.3288"
                        z3="1.5170"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.9425"
                        y3="-0.7452"
                        z3="-0.2761"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.6402"
                        y3="-0.6559"
                        z3="1.0846"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7532"
                        y3="2.3346"
                        z3="-0.0077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6586"
                        y3="-0.7015"
                        z3="0.4468"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-7.3407"
                        y3="0.1239"
                        z3="-0.4057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.6929"
                        y3="-2.4569"
                        z3="-0.5093"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9422"
                        y3="-2.3624"
                        z3="1.2563"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.0623"
                        y3="-3.2454"
                        z3="0.2428"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.3926"
                        y3="0.1200"
                        z3="-2.4613"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.1255"
                        y3="2.2660"
                        z3="-0.3443"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.9763"
                        y3="-2.9961"
                        z3="-0.9540"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.2312"
                        y3="-2.9023"
                        z3="0.8202"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-7.3950"
                        y3="-2.1963"
                        z3="-0.2922"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.6233"
                        y3="1.7750"
                        z3="1.1777"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.2278"
                        y3="0.0467"
                        z3="1.2164"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.2009"
                        y3="-0.5803"
                        z3="-2.3095"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.1241"
                        y3="-0.2619"
                        z3="2.5767"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.9538"
                        y3="-1.0010"
                        z3="-0.5829"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.4184"
                        y3="-0.8430"
                        z3="1.8202"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 17 N 3 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2663999999998</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/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/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-25962.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=000054996.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000054996</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">14 17 18 7 18 24 9 14 29 10 14 7 8 13 11 12 16 10 19 20 15 23 15 25 26 27 28 30 31 32 33 18 34 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.7223 1.8171 1.2284 1.4155 1.3898 1.016 1.3714 1.3671 1.0112 1.376 1.3142 1.3856 1.3949 1.4967 1.3862 1.3949 1.4937 1.3921 1.3953 1.4051 1.3947 1.0791 1.3947 1.0868 1.0959 1.0959 1.0917 1.0863 1.095 1.095 1.0961 1.5137 1.095 1.0949 1.3988 1.0841 1.4005 1.0853 1.3967 1.0873 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">14 7 7 18 9 9 14 10 7 7 8 3 3 6 6 6 12 4 4 10 5 5 9 7 7 15 8 8 15 6 6 6 26 26 27 1 1 4 11 11 12 8 8 8 31 31 32 1 1 1 18 18 34 2 2 3 9 9 21 10 10 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">17 18 24 24 14 29 29 14 8 13 13 6 11 11 12 16 16 10 19 19 9 20 20 15 23 23 15 25 25 26 27 28 27 28 28 4 5 5 12 30 30 31 32 33 32 33 33 18 34 35 34 35 35 3 17 17 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">101.4722 127.5038 116.0188 116.477 107.7728 126.1677 126.0594 105.0377 119.3515 120.843 119.8055 120.3054 118.3991 121.2955 120.0017 121.0899 118.9084 104.3894 132.2781 123.3325 110.8325 130.0042 119.1633 119.3486 125.5637 115.0876 119.9993 120.9889 119.0118 110.0271 110.0412 114.9537 109.1111 106.2561 106.2284 120.5569 127.4756 111.9675 120.0034 120.083 119.9136 110.8594 110.8601 111.4673 110.0859 106.7068 106.7007 108.8119 110.245 110.4011 108.5512 110.6585 108.1528 127.5055 120.4801 112.008 116.7336 121.8651 121.4013 118.4961 121.0517 120.4522 121.259 119.3202 119.4208 121.0155 119.4278 119.5567</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">17 17 14 14 14 18 18 24 24 7 7 24 24 14 14 29 29 9 9 29 29 14 14 10 10 8 8 13 13 7 7 13 13 7 7 7 8 8 8 3 3 6 6 6 6 16 16 6 6 6 12 12 12 4 4 19 19 4 4 10 10 5 5 9 9 7 7 23 23 8 8 25 25 1 1 34 34 35 35 9 9 36 36 10 10 37 37 19 19 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">14 14 17 17 17 7 7 7 7 18 18 18 18 9 9 9 9 14 14 14 14 10 10 14 14 7 7 7 7 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 10 10 10 10 19 19 19 19 20 20 20 20 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 5 18 34 35 6 11 6 11 2 17 2 17 10 19 10 19 1 5 1 5 9 20 1 4 3 11 3 11 12 16 12 16 26 27 28 26 27 28 15 23 15 23 15 25 15 25 31 32 33 31 32 33 5 20 5 20 21 36 21 36 22 37 22 37 12 30 12 30 11 30 11 30 2 3 2 3 2 3 22 38 22 38 21 39 21 39 20 39 20 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-179.9936 0.0007 -179.9991 61.0618 -58.3748 179.9944 -0.0059 0.2418 -179.7585 -0.9262 -179.9993 178.8254 -0.2476 -0.0051 179.9828 179.9993 -0.0127 -179.998 0.0069 -0.0025 -179.9976 0.0019 -179.9965 180.0 -0.0053 179.9958 -0.004 -0.0054 179.9949 -0.0017 179.9944 179.9994 -0.0044 -60.2463 60.0121 179.8701 119.7526 -119.9891 -0.131 -179.9927 -0.0831 0.0071 179.9166 0.0043 -179.9972 -179.992 0.0066 -61.251 61.3307 -179.9637 118.7452 -118.6731 0.0325 0.0021 -179.9993 -179.9873 0.0113 -179.9942 0.0129 -0.0082 179.999 179.9902 -0.0079 -0.0081 179.9937 -0.0044 179.9724 -179.9232 0.0537 -0.0012 -179.9781 -179.9997 0.0233 -88.7668 90.3799 31.2279 -149.6254 149.7659 -31.0874 0.0021 -179.9943 179.995 -0.0014 0.0024 -179.9953 -179.9994 0.0028 0.0006 179.9984 179.997 -0.0052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 11296 LenP2D= 34915.</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= 262 RedAO= T EigKep= 4.96D-04 NBF= 262</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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 34 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00124 0.00306 0.00673 0.00817 0.01205 0.01627 0.01698 0.01707 0.01847 0.01938 0.02052 0.02076 0.02090 0.02103 0.02118 0.02119 0.02128 0.02137 0.02151 0.02155 0.02165 0.02169 0.02186 0.02212 0.02248 0.02261 0.02419 0.02942 0.03597 0.05580 0.06410 0.07102 0.07138 0.07225 0.07280 0.08444 0.10892 0.13950 0.14827 0.15230 0.15883 0.15913 0.15983 0.15995 0.16000 0.16001 0.16004 0.16013 0.16014 0.16041 0.16083 0.16172 0.16290 0.18549 0.21572 0.21999 0.22087 0.22387 0.22639 0.23477 0.23889 0.24622 0.24925 0.25046 0.25254 0.26296 0.27717 0.28886 0.29569 0.30846 0.32367 0.33161 0.33874 0.34115 0.34164 0.34203 0.34215 0.34239 0.34341 0.34606 0.35037 0.35139 0.35171 0.35246 0.35317 0.35434 0.35601 0.36302 0.39631 0.41735 0.42416 0.42976 0.43929 0.44037 0.44881 0.45462 0.45635 0.45799 0.45865 0.46341 0.46586 0.47145 0.48081 0.48561 0.49689 0.50843 0.51732 0.59761 0.67223 0.79880 1.09141</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.61896737D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00025130 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">3.40191 3.61046 2.40098 2.70297 2.62007 1.96649 2.66157 2.63617 1.92490 2.68362 2.54141 2.70847 2.69233 2.87260 2.68546 2.67966 2.87714 2.71354 2.66072 2.66909 2.65994 2.06058 2.66423 2.07166 2.09150 2.09245 2.07931 2.07057 2.09082 2.09204 2.08473 2.89887 2.07709 2.08235 2.66929 2.06869 2.66644 2.06664 2.69131 2.06962 2.06945 1.71585 2.21923 2.06415 1.99818 1.87449 2.21335 2.19421 1.83464 2.07834 2.09264 2.11220 2.05966 2.11867 2.10486 2.08805 2.12075 2.07438 1.83101 2.31216 2.13999 1.91744 2.27307 2.09268 2.08432 2.08271 2.11613 2.10642 2.08098 2.09578 1.95027 1.94678 1.94783 1.86543 1.87296 1.87616 2.11473 2.20136 1.96705 2.10419 2.08283 2.09616 1.95549 1.95502 1.92733 1.86980 1.87748 1.87481 1.98386 1.81871 1.84977 1.88892 1.97729 1.93944 2.20417 2.08277 1.99605 2.03579 2.13404 2.11336 2.05702 2.10851 2.11763 2.11996 2.08109 2.08213 2.12093 2.08326 2.07900 -2.80689 0.32424 -1.61430 2.61647 0.56861 -3.01805 0.12438 0.18850 -2.95225 0.01298 3.13355 3.09170 -0.07091 -0.00217 -3.13604 3.09029 -0.04358 3.12414 -0.00829 0.03099 -3.10144 -0.01606 3.12459 -3.11692 0.01496 -3.11923 0.02153 0.01925 -3.12318 -0.01207 3.13234 3.13267 -0.00611 -1.20066 0.88629 2.98524 1.93776 -2.25848 -0.15952 3.12511 -0.02376 -0.01562 3.11869 -0.00311 -3.14062 3.13574 -0.00177 -1.02002 1.08188 -3.11250 2.12437 -2.05692 0.03188 0.01127 -3.12949 -3.13708 0.00533 3.12844 -0.00984 -0.00429 3.14061 3.14020 -0.00837 -0.00241 3.13220 0.00016 -3.13944 -3.13400 0.00958 0.00925 -3.13435 -3.13647 0.00312 -1.79771 1.36332 0.21359 -2.90857 2.37251 -0.74965 0.00059 -3.13901 3.13891 -0.00069 -0.00117 3.13983 -3.13575 0.00525 0.00214 -3.13886 -3.14145 0.00074</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00002 -0.00003 0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00005 -0.00003 0.00006 -0.00008 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00004 0.00011 0.00012 0.00008 0.00011 0.00000 0.00022 0.00011 0.00004 -0.00010 -0.00007 -0.00021 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00012 0.00004 -0.00005 -0.00012 -0.00009 0.00006 0.00015 -0.00005 0.00005 -0.00008 0.00003 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00007 0.00005 -0.00008 0.00005 0.00003 0.00004 0.00001 -0.00006 -0.00010 -0.00006 -0.00005 -0.00005 -0.00004 0.00009 0.00012 0.00009 0.00009 0.00012 0.00009 0.00005 0.00003 0.00005 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00005 0.00003 0.00004 0.00007 0.00003 0.00006 -0.00006 0.00007 -0.00007 0.00006 -0.00006 0.00007 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00000 -0.00008 0.00004 0.00003 -0.00004 0.00002 0.00000 0.00005 0.00000 0.00003 -0.00005 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00005 -0.00007 0.00010 0.00008 -0.00013 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00024 0.00004 0.00014 0.00006 0.00008 0.00032 0.00031 0.00020 0.00018 -0.00003 -0.00019 0.00009 -0.00007 0.00015 0.00012 -0.00022 -0.00025 -0.00009 -0.00034 0.00027 0.00002 -0.00027 -0.00020 0.00011 0.00037 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00038 -0.00037 -0.00036 -0.00038 -0.00038 -0.00037 0.00004 -0.00004 0.00003 -0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00079 0.00079 0.00076 0.00084 0.00084 0.00081 0.00007 0.00001 0.00010 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00010 -0.00007 -0.00002 0.00000 -0.00003 0.00000 0.00006 0.00009 0.00000 -0.00003 0.00002 -0.00002 -0.00037 -0.00022 -0.00038 -0.00023 -0.00044 -0.00029 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">3.40191 3.61038 2.40102 2.70300 2.62002 1.96651 2.66157 2.63622 1.92490 2.68365 2.54136 2.70847 2.69231 2.87260 2.68546 2.67967 2.87715 2.71354 2.66072 2.66907 2.65994 2.06059 2.66424 2.07167 2.09151 2.09245 2.07933 2.07057 2.09081 2.09207 2.08474 2.89887 2.07709 2.08235 2.66929 2.06869 2.66645 2.06665 2.69131 2.06963 2.06945 1.71589 2.21917 2.06418 1.99821 1.87450 2.21334 2.19419 1.83465 2.07833 2.09265 2.11220 2.05968 2.11863 2.10488 2.08805 2.12073 2.07441 1.83100 2.31218 2.13998 1.91744 2.27305 2.09270 2.08431 2.08268 2.11618 2.10643 2.08096 2.09579 1.95025 1.94681 1.94780 1.86543 1.87297 1.87616 2.11472 2.20139 1.96704 2.10419 2.08284 2.09615 1.95554 1.95497 1.92732 1.86980 1.87747 1.87481 1.98391 1.81864 1.84987 1.88900 1.97716 1.93941 2.20416 2.08281 1.99603 2.03579 2.13404 2.11335 2.05701 2.10851 2.11764 2.11996 2.08109 2.08213 2.12092 2.08327 2.07900 -2.80713 0.32428 -1.61416 2.61653 0.56869 -3.01773 0.12469 0.18870 -2.95207 0.01295 3.13336 3.09179 -0.07098 -0.00202 -3.13592 3.09007 -0.04382 3.12405 -0.00863 0.03126 -3.10142 -0.01633 3.12440 -3.11681 0.01534 -3.11925 0.02153 0.01923 -3.12318 -0.01209 3.13236 3.13265 -0.00608 -1.20104 0.88591 2.98488 1.93737 -2.25886 -0.15989 3.12516 -0.02380 -0.01559 3.11864 -0.00309 -3.14061 3.13572 -0.00180 -1.01922 1.08267 -3.11174 2.12521 -2.05608 0.03269 0.01134 -3.12949 -3.13699 0.00537 3.12845 -0.00984 -0.00431 3.14058 3.14010 -0.00845 -0.00243 3.13221 0.00013 -3.13943 -3.13395 0.00967 0.00925 -3.13438 -3.13645 0.00310 -1.79808 1.36310 0.21321 -2.90880 2.37207 -0.74994 0.00059 -3.13903 3.13892 -0.00070 -0.00117 3.13985 -3.13577 0.00525 0.00215 -3.13887 -3.14142 0.00075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000039 0.000006 0.001326 0.000251</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">-3.385879e-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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 13 15 16 16 16 17 17 17 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">14 17 18 7 18 24 9 14 29 10 14 7 8 13 11 12 16 10 19 20 15 23 15 25 26 27 28 30 31 32 33 18 34 35 21 36 22 37 22 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8002 1.9106 1.2705 1.4303 1.3865 1.0406 1.4084 1.395 1.0186 1.4201 1.3449 1.4333 1.4247 1.5201 1.4211 1.418 1.5225 1.4359 1.408 1.4124 1.4076 1.0904 1.4099 1.0963 1.1068 1.1073 1.1003 1.0957 1.1064 1.1071 1.1032 1.534 1.0991 1.1019 1.4125 1.0947 1.411 1.0936 1.4242 1.0952 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">14 7 7 18 9 9 14 10 7 7 8 3 3 6 6 6 12 4 4 10 5 5 9 7 7 15 8 8 15 6 6 6 26 26 27 1 1 4 11 11 12 8 8 8 31 31 32 1 1 1 18 18 34 2 2 3 9 9 21 10 10 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">17 18 24 24 14 29 29 14 8 13 13 6 11 11 12 16 16 10 19 19 9 20 20 15 23 23 15 25 25 26 27 28 27 28 28 4 5 5 12 30 30 31 32 33 32 33 33 18 34 35 34 35 35 3 17 17 21 36 36 22 37 37 22 38 38 21 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">98.3109 127.1524 118.2673 114.4871 107.4006 126.8156 125.7187 105.1172 119.0802 119.8996 121.0199 118.01 121.3906 120.5993 119.6364 121.5101 118.8533 104.9091 132.477 122.6125 109.8612 130.237 119.9017 119.4228 119.3306 121.2452 120.6891 119.2312 120.0793 111.742 111.5421 111.6025 106.8812 107.3127 107.4958 121.1651 126.1289 112.7036 120.5613 119.3372 120.1013 112.0414 112.0146 110.4276 107.1316 107.5714 107.4185 113.6668 104.2044 105.9843 108.2271 113.2901 111.1217 126.2898 119.334 114.3655 116.642 122.2713 121.0865 117.8584 120.809 121.3313 121.4647 119.2379 119.2973 121.5201 119.3619 119.1181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">17 17 14 14 14 18 18 24 24 7 7 24 24 14 14 29 29 9 9 29 29 14 14 10 10 8 8 13 13 7 7 13 13 7 7 7 8 8 8 3 3 6 6 6 6 16 16 6 6 6 12 12 12 4 4 19 19 4 4 10 10 5 5 9 9 7 7 23 23 8 8 25 25 1 1 34 34 35 35 9 9 36 36 10 10 37 37 19 19 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">14 14 17 17 17 7 7 7 7 18 18 18 18 9 9 9 9 14 14 14 14 10 10 14 14 7 7 7 7 8 8 8 8 13 13 13 13 13 13 11 11 11 11 12 12 12 12 16 16 16 16 16 16 10 10 10 10 19 19 19 19 20 20 20 20 15 15 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 5 18 34 35 6 11 6 11 2 17 2 17 10 19 10 19 1 5 1 5 9 20 1 4 3 11 3 11 12 16 12 16 26 27 28 26 27 28 15 23 15 23 15 25 15 25 31 32 33 31 32 33 5 20 5 20 21 36 21 36 22 37 22 37 12 30 12 30 11 30 11 30 2 3 2 3 2 3 22 38 22 38 21 39 21 39 20 39 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-160.823 18.5775 -92.4928 149.9125 32.5788 -172.9215 7.1265 10.8005 -169.1515 0.7435 179.5391 177.1415 -4.0629 -0.1244 -179.6818 177.0607 -2.4967 179.0002 -0.4749 1.7758 -177.6993 -0.9204 179.0259 -178.5865 0.8574 -178.7189 1.2335 1.1028 -178.9448 -0.6914 179.4697 179.4889 -0.35 -68.7928 50.7804 171.0419 111.0254 -129.4014 -9.1399 179.0558 -1.3615 -0.8949 178.6877 -0.1785 -179.9444 179.6647 -0.1012 -58.4426 61.9873 -178.3333 121.7173 -117.8529 1.8266 0.6458 -179.3068 -179.7417 0.3056 179.2464 -0.5638 -0.2459 179.9439 179.9202 -0.4798 -0.1381 179.4619 0.0093 -179.8765 -179.5651 0.5491 0.5298 -179.5853 -179.7062 0.1787 -103.0013 78.1123 12.2378 -166.6486 135.9347 -42.9518 0.0338 -179.8518 179.8464 -0.0393 -0.0672 179.8988 -179.665 0.301 0.1228 -179.8432 -179.9916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.9538"
                                 y3="0.7438"
                                 z3="-0.9915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.6453"
                                 y3="2.4967"
                                 z3="0.2680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.1203"
                                 y3="0.1969"
                                 z3="0.3373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.5217"
                                 y3="0.0978"
                                 z3="-1.4586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="3.0320" y3="0.2418" z3="0.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.1869"
                                 y3="-1.0598"
                                 z3="0.1077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.5212"
                                 y3="0.1550"
                                 z3="0.1390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.5678"
                                 y3="-1.0779"
                                 z3="-0.0889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.6898"
                                 y3="-0.1874"
                                 z3="-0.7991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.3581"
                                 y3="-0.0910"
                                 z3="0.5495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.2005"
                                 y3="1.3527"
                                 z3="-0.0213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-6.2649"
                                 y3="0.1193"
                                 z3="-0.2516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.4433"
                                 y3="-2.3470"
                                 z3="0.2818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5615"
                                 y3="0.3470"
                                 z3="-0.5179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.5812"
                                 y3="1.3345"
                                 z3="-0.2178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.3243"
                                 y3="-2.3652"
                                 z3="-0.1295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.1454"
                                 y3="0.9620"
                                 z3="0.6212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.3071"
                                 y3="1.3225"
                                 z3="0.3943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.9688"
                                 y3="-0.5117"
                                 z3="-1.2528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.3489"
                                 y3="-0.3288"
                                 z3="1.5170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.9425"
                                 y3="-0.7452"
                                 z3="-0.2761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.6402"
                                 y3="-0.6559"
                                 z3="1.0846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7532"
                                 y3="2.3346"
                                 z3="-0.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.6586"
                                 y3="-0.7015"
                                 z3="0.4468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-7.3407"
                                 y3="0.1239"
                                 z3="-0.4057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.6929"
                                 y3="-2.4569"
                                 z3="-0.5093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.9422"
                                 y3="-2.3624"
                                 z3="1.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.0623"
                                 y3="-3.2454"
                                 z3="0.2428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.3926"
                                 y3="0.1200"
                                 z3="-2.4613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.1255"
                                 y3="2.2660"
                                 z3="-0.3443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.9763"
                                 y3="-2.9961"
                                 z3="-0.9540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.2312"
                                 y3="-2.9023"
                                 z3="0.8202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.3950"
                                 y3="-2.1963"
                                 z3="-0.2922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.6233"
                                 y3="1.7750"
                                 z3="1.1777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.2278"
                                 y3="0.0467"
                                 z3="1.2164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.2009"
                                 y3="-0.5803"
                                 z3="-2.3095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.1241"
                                 y3="-0.2619"
                                 z3="2.5767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.9538"
                                 y3="-1.0010"
                                 z3="-0.5829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.4184"
                                 y3="-0.8430"
                                 z3="1.8202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8176062 0.0846588 0.0812408</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
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                           <bond atomRefs2="a4 a9" order="S"/>
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                           <bond atomRefs2="a6 a8" order="S"/>
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                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
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                           <bond atomRefs2="a10 a20" order="S"/>
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                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
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                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
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                           <bond atomRefs2="a16 a31" order="S"/>
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                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 4.961501 5.304513 2.959946 4.593229 2.805432 2.186809 2.944515 3.247588 4.194230 3.026468 4.275277 4.474767 1.106774 3.869651 4.883438 3.660957 4.752366 4.258287 5.112047 3.017167 5.068896 4.162853 5.045201 2.319767 5.359108 0.000000 5.267845 4.982472 2.732518 5.319223 3.101728 2.184698 2.821690 3.350870 4.958008 3.562135 4.179857 4.542830 1.107278 4.355538 4.868767 3.858297 4.439503 3.955943 5.959293 3.390831 5.821818 4.700405 4.902463 2.188546 5.464850 1.778415 0.000000 6.549828 6.224145 3.946204 6.238937 4.292766 2.180152 3.474116 2.672720 5.664960 4.371595 4.654175 4.083625 1.100323 5.500784 4.883751 2.509686 5.985103 5.312312 6.414094 3.855857 6.039342 4.854944 5.606311 3.528531 4.771083 1.777770 1.780265 0.000000 3.007348 6.584278 5.607221 1.018614 3.250742 7.102924 6.738672 8.374521 2.177315 3.248762 7.750529 9.189140 6.436843 2.154703 8.914026 9.105191 4.630624 5.587682 2.978277 4.546851 4.331545 4.955229 7.769918 4.903943 10.191271 5.532439 6.307591 7.214054 0.000000 7.526554 4.637507 4.648427 9.102291 7.460958 3.937899 3.433954 3.449118 9.448472 8.482715 2.166359 2.176634 5.457837 7.921574 1.095698 4.708382 6.618641 5.086513 10.637421 8.863611 10.916442 10.108150 2.510135 5.527432 2.508831 5.960182 5.942305 5.960173 9.747132 0.000000 7.979375 7.241342 5.247135 7.782247 6.124935 2.901432 4.248742 2.192387 7.293380 6.216998 4.906395 3.287634 2.968154 7.119051 4.512090 1.106417 7.580594 6.599039 7.935954 5.794948 7.580373 6.559700 5.978681 5.142765 3.504716 3.323886 3.960495 2.365347 8.656827 5.411050 0.000000 8.391412 7.191116 5.285234 8.424605 6.447396 2.924294 4.268366 2.192547 7.925111 6.651297 4.904000 3.265079 3.010422 7.594252 4.492198 1.107062 7.604449 6.598118 8.654133 6.112368 8.216940 7.006178 5.972737 5.253112 3.468503 3.843455 3.629985 2.288888 9.372551 5.381523 1.780831 0.000000 9.004982 7.532283 5.900895 9.223280 7.418700 3.476864 4.632981 2.169690 8.860744 7.717639 4.846265 2.600448 4.091985 8.396911 4.009206 1.103190 8.346005 7.146892 9.608129 7.353929 9.290613 8.218367 5.916308 6.068992 2.312606 4.720010 4.931995 3.602127 10.092251 4.681513 1.782741 1.781518 0.000000 2.426729 2.511546 3.354472 4.900182 4.044834 5.795490 4.644462 7.072961 5.851067 5.394519 5.100713 7.362290 5.940164 3.680908 6.503808 8.363589 1.099146 2.148512 7.226372 6.493714 8.053279 7.739582 4.580637 3.548280 8.436656 5.835820 5.424274 7.008304 5.242295 7.069887 8.574169 8.524531 9.230421 0.000000 2.454392 3.252938 2.684877 3.968931 2.573890 4.876818 4.082034 6.267406 4.570738 3.857894 4.996673 6.881197 4.624694 2.690146 6.343311 7.354323 1.101933 2.214537 5.924491 4.810854 6.553956 6.088396 4.859791 2.394078 7.973205 4.514470 3.952887 5.624741 4.598627 7.134459 7.482680 7.372353 8.329782 1.815291 0.000000 5.727601 8.958372 7.388268 2.945787 4.533578 8.145317 8.285854 9.270424 2.196982 3.494534 9.511021 10.364063 7.054734 4.234193 10.471075 9.543440 6.997956 7.801676 1.094701 3.993836 2.188699 3.469408 9.813584 6.458547 11.257202 6.080141 6.998998 7.446726 2.971807 11.432430 8.858844 9.667651 10.543548 7.777261 6.637379 0.000000 5.702272 6.896188 4.661490 4.438944 2.893509 4.465070 5.131465 5.507134 3.463743 2.184767 6.549159 6.837264 2.980389 4.129443 7.275704 5.554112 5.524569 5.672707 3.992762 1.093621 3.469324 2.189017 7.198664 3.702192 7.679441 2.661109 2.612604 3.058802 5.432182 8.365051 5.188528 5.255304 6.640579 6.539355 4.796884 5.087431 0.000000 7.381868 10.051227 8.075902 4.714523 5.310780 8.204967 8.737649 9.160994 3.398948 3.910718 10.086653 10.443446 6.850857 5.632008 10.856514 9.053599 8.210316 8.808877 2.169309 3.454671 1.095195 2.180421 10.613729 7.062444 11.226750 6.025798 6.802366 6.878224 5.140435 11.903745 8.296752 8.975565 10.036136 9.118164 7.627791 2.512755 4.360715 0.000000 7.373981 9.221722 7.010201 5.257694 4.716851 6.678161 7.458616 7.529335 3.882465 3.414012 8.857832 8.908565 5.187515 5.595276 9.492429 7.243359 7.641621 7.972932 3.454251 2.169228 2.178393 1.095106 9.533454 6.014417 9.636662 4.655763 5.061960 4.972769 6.047428 10.581913 6.601583 6.950094 8.238457 8.630561 6.920427 4.358657 2.516732 2.492993 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3575943 0.1731561 0.1224216</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= 240 240 240 240 240 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 73665 LenC2= 12522 LenP2D= 39111.</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= 262 RedAO= T EigKep= 5.21D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 255 255 255 255 256 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.81042251886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.71615954295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.094262975917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.12755448082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.411394937876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.14546598332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017911502495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.28084288812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135376904804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29016989621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009327008087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29198292654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001813030337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29224120046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000258273913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29227872157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037521110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230611110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027389528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230612563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230651125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000385619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230668852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230672350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230672673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230672685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230672695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.29230672692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1294.29230673</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">1.290539814095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.498979399765e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.180814924090e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   939524096 MDV=   345774562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774562 LenY=   345705477</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.44748736e-02 -1.70348488e+00 -6.96672359e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025464598 0.005537481 -0.035304933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017972684 0.046229669 -0.004475087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001099317 -0.003741136 0.001252421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004914982 0.000737907 -0.037328664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020192763 0.005058308 0.032808259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004796616 -0.024701552 0.000647659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024984185 0.019858663 0.001922181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013761976 -0.002310381 -0.001848294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021288917 -0.005445226 -0.018908085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020630604 -0.004745695 0.034422734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022657965 0.026375769 -0.004558467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010428953 0.008683484 -0.001995460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008601727 -0.002979445 0.001319291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053377 -0.000522106 0.004263612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004923823 0.001876532 -0.000717023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008335069 -0.004067551 -0.000914112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683555 -0.000679035 0.025411267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015108628 -0.037906690 0.002272478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001913282 -0.000595827 -0.006342842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000061487 0.000037051 0.008074182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009815581 -0.002635423 -0.014320436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001801322 0.000551755 0.015742168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012795809 0.000988994 0.001727298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003579842 -0.003359161 0.000490608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006109870 -0.002947603 -0.000714344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008413230 -0.003197936 -0.003929730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006896667 -0.002685404 0.006444251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005100339 -0.001208714 -0.000629868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000940115 0.000435388 -0.006549267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002043571 0.005793958 -0.000602978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002078083 -0.007996095 -0.002475619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001218670 -0.007607550 0.003749786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004421671 0.002104619 -0.000759836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003267885 0.001966615 -0.000203388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005742667 -0.004998960 0.001721052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323247 -0.000599981 -0.007199878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003015423 0.000877792 0.005665124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005130473 -0.001280362 -0.002037358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003883227 -0.000902154 0.003881299</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046229669</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012145339</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">-1294.33097244940</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097897332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006523918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097878128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000192035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097899625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097899940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097900031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097900038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33097900039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1294.33097900</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.288835520821e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.671534874807e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.268242167298e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=602845127.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      227704 IEndB=      227704 NGot=   939524096 MDV=   345774562</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774562 LenY=   345705477</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                     <array dataType="xsd:string" dictRef="x:label" size="262">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 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 V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="262">-88.124669 -18.734843 -14.078734 -14.027589 -14.018157 -10.012836 -10.004016 -9.967030 -9.951028 -9.949076 -9.938543 -9.929741 -9.922074 -9.921304 -9.918648 -9.906269 -9.904749 -9.889675 -9.888654 -9.887376 -9.886848 -9.882388 -7.725691 -5.749148 -5.743819 -5.734725 -0.963486 -0.945728 -0.851830 -0.832960 -0.791584 -0.766995 -0.752545 -0.697289 -0.695212 -0.690997 -0.678222 -0.643827 -0.621732 -0.601352 -0.592005 -0.570765 -0.564815 -0.552941 -0.523583 -0.507626 -0.489268 -0.475858 -0.471922 -0.441937 -0.433869 -0.423342 -0.418911 -0.416704 -0.408165 -0.404253 -0.401660 -0.386233 -0.379258 -0.362213 -0.358585 -0.351992 -0.351104 -0.344874 -0.342516 -0.341590 -0.333228 -0.330275 -0.328210 -0.317680 -0.298136 -0.297815 -0.294603 -0.285344 -0.261623 -0.256952 -0.254820 -0.223944 -0.210948 -0.201475 -0.197114 -0.183437 -0.070666 -0.063198 -0.035749 -0.021265 -0.020294 -0.011040 -0.001931 0.027604 0.042164 0.073873 0.083911 0.095153 0.106174 0.108493 0.111065 0.112438 0.121437 0.124354 0.125758 0.134951 0.138247 0.142473 0.153146 0.159989 0.164451 0.165968 0.167589 0.175837 0.178956 0.184401 0.192866 0.200144 0.202092 0.209023 0.215887 0.230053 0.235003 0.240600 0.247281 0.248682 0.259409 0.265858 0.270738 0.274536 0.277935 0.287218 0.294341 0.296200 0.299272 0.301787 0.309313 0.316426 0.324449 0.329203 0.332711 0.340481 0.349882 0.351885 0.354242 0.359361 0.364919 0.371623 0.373465 0.379478 0.384618 0.385549 0.390171 0.396967 0.399689 0.405558 0.410696 0.414780 0.419601 0.424300 0.427641 0.436803 0.447823 0.452487 0.454450 0.456713 0.473594 0.482545 0.484122 0.492882 0.504056 0.511688 0.526271 0.541944 0.556168 0.564295 0.570987 0.580305 0.596796 0.599903 0.605694 0.609717 0.625859 0.636505 0.639299 0.646814 0.665995 0.677171 0.687911 0.699381 0.716250 0.722543 0.731127 0.752094 0.766411 0.788506 0.799608 0.817581 0.837241 0.843163 0.888447 0.900242 0.909099 0.911563 0.919312 0.937222 0.955508 0.958289 0.968773 0.981322 0.988843 1.001467 1.004372 1.030099 1.054063 1.060525 1.066922 1.091614 1.103560 1.114699 1.124428 1.133635 1.153022 1.167966 1.179271 1.209004 1.215875 1.237773 1.255311 1.286385 1.296235 1.341853 1.384933 1.415283 1.433191 1.449953 1.466801 1.489083 1.559766 1.700844 5.105489 5.112615 5.198054 7.466497 22.301106 22.328522 22.423645 22.440161 22.527715 22.562105 22.570312 22.593473 22.613055 22.632626 22.640552 22.653337 22.659835 22.690518 22.728975 22.760351 22.814463 31.460217 31.532863 31.562994 41.553361 191.728283</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="262">121.095984 29.117474 22.044511 22.044169 22.046221 15.955397 15.958050 15.953970 15.953326 15.955104 15.956028 15.955471 15.956537 15.954702 15.956281 15.954973 15.955856 15.955357 15.955053 15.954887 15.955889 15.953923 18.392813 17.452553 17.460841 17.473460 1.800869 2.460849 2.083600 2.085693 1.598509 1.559376 1.829169 1.632098 1.503168 1.665790 1.684349 1.768976 1.584622 1.474904 1.546246 1.707278 1.632432 1.745065 1.449886 1.352756 1.631946 1.554398 1.402413 1.307278 1.469223 1.173651 1.243460 1.391426 1.275920 1.330305 1.498715 1.209700 1.091692 1.395709 1.268163 1.259799 1.619877 1.757325 1.244835 1.417051 1.380100 1.267012 1.140413 1.614130 1.432402 1.416078 1.447368 1.469195 1.692829 1.761426 1.587754 1.392920 1.723493 1.248238 2.237001 1.530054 1.794223 1.868162 1.590147 1.484984 1.653181 1.921006 2.208813 2.134864 1.501040 1.245618 1.376687 1.766425 1.287320 1.470852 1.189174 1.409266 1.389207 1.224503 1.443053 1.064654 1.420152 1.387338 1.238990 1.467929 1.266759 1.063431 1.651368 1.680200 1.394460 1.481935 1.334644 1.571618 1.483868 1.382245 1.539536 1.342748 1.234457 1.241552 1.479948 1.381067 1.369242 1.461233 1.429946 1.393791 1.342141 1.475013 1.367579 1.478132 1.720042 1.802321 1.406973 1.730598 1.641463 1.581743 1.700940 1.768641 1.892619 1.835716 1.777543 1.775573 2.121701 1.862956 1.880224 1.876597 1.742960 2.378242 2.021558 1.798432 1.734907 1.710288 1.820654 2.235149 2.134078 1.899301 1.848605 2.162533 2.107496 1.812969 2.101667 2.058373 1.733205 2.389463 2.293746 2.359103 2.361592 2.175362 2.574981 2.126795 1.838188 2.299400 2.278213 2.275340 1.994698 2.283463 2.901233 2.195422 2.682010 2.573869 2.683874 2.681162 2.173141 2.356555 2.796619 2.372231 2.296109 2.278395 2.509409 2.584156 2.355174 2.555947 2.897312 2.635416 2.660834 2.626028 2.878095 2.923130 2.734354 2.858746 2.818861 2.969592 2.862592 2.914599 2.857168 2.925989 2.785552 2.957718 2.838085 3.035155 2.703795 2.792696 2.780783 2.884934 2.695498 2.734216 2.650315 2.636801 2.819136 2.777227 2.891329 2.651168 2.628377 2.855344 2.799714 2.943254 2.941620 2.787202 2.820888 3.765879 3.201328 2.890483 3.341997 3.767284 3.886124 4.964488 13.837168 13.883019 13.878087 29.800829 57.407508 57.411080 57.406969 57.403230 57.408239 57.404680 57.409379 57.385472 57.409737 57.397405 57.395530 57.395940 57.394383 57.395182 57.396551 57.382146 57.384523 80.072021 80.071605 80.069683 105.845742 495.320752</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.288835520821D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14262.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-19T11:06:11.000+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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.320002 -0.196710 -0.458172 -0.380281 0.017252 0.120955 0.369769 0.377127 0.257011 0.018568 -0.368523 -0.475731 -0.883541 -0.263762 -0.253913 -0.854132 -0.829789 0.205761 -0.374247 -0.345161 -0.216752 -0.230935 0.312190 0.340278 0.238952 0.235914 0.233357 0.276649 0.317803 0.232331 0.231260 0.231405 0.238926 0.331307 0.277901 0.237609 0.247833 0.230373 0.231116</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="77">-10.01284 -10.00402 -9.96703 -9.95103 -9.94908 -9.93854 -9.92974 -9.92207 -9.92130 -9.91865 -9.90627 -9.90475 -9.88967 -9.88865 -9.88738 -9.88685 -9.88239 -7.72569 -5.74915 -5.74382 -5.73472 -0.96349 -0.94573 -0.85183 -0.83296 -0.79158 -0.76699 -0.75255 -0.69729 -0.69521 -0.69100 -0.67822 -0.64383 -0.62173 -0.60135 -0.59201 -0.57077 -0.56482 -0.55294 -0.52358 -0.50763 -0.48927 -0.47586 -0.47192 -0.44194 -0.43387 -0.42334 -0.41891 -0.41670 -0.40816 -0.40425 -0.40166 -0.38623 -0.37926 -0.36221 -0.35858 -0.35199 -0.35110 -0.34487 -0.34252 -0.34159 -0.33323 -0.33027 -0.32821 -0.31768 -0.29814 -0.29782 -0.29460 -0.28534 -0.26162 -0.25695 -0.25482 -0.22394 -0.21095 -0.20147 -0.19711 -0.18344</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.07067 -0.06320 -0.03575 -0.02126 -0.02029 -0.01104 -0.00193 0.02760 0.04216 0.07387 0.08391 0.09515 0.10617 0.10849 0.11106 0.11244 0.12144 0.12435 0.12576 0.13495 0.13825 0.14247 0.15315 0.15999 0.16445 0.16597 0.16759 0.17584 0.17896 0.18440 0.19287 0.20014 0.20209 0.20902 0.21589 0.23005 0.23500 0.24060 0.24728 0.24868 0.25941 0.26586 0.27074 0.27454 0.27794 0.28722 0.29434 0.29620 0.29927 0.30179 0.30931 0.31643 0.32445 0.32920 0.33271 0.34048 0.34988 0.35188 0.35424 0.35936 0.36492 0.37162 0.37347 0.37948 0.38462 0.38555 0.39017 0.39697 0.39969 0.40556 0.41070 0.41478 0.41960 0.42430 0.42764 0.43680 0.44782 0.45249 0.45445 0.45671 0.47359 0.48254 0.48412 0.49288 0.50406 0.51169 0.52627 0.54194 0.55617 0.56429 0.57099 0.58030 0.59680 0.59990 0.60569 0.60972 0.62586 0.63650 0.63930 0.64681 0.66600 0.67717 0.68791 0.69938 0.71625 0.72254 0.73113 0.75209 0.76641 0.78851 0.79961 0.81758 0.83724 0.84316 0.88845 0.90024 0.90910 0.91156 0.91931 0.93722 0.95551 0.95829 0.96877 0.98132 0.98884 1.00147 1.00437 1.03010 1.05406 1.06052 1.06692 1.09161 1.10356 1.11470 1.12443 1.13363 1.15302 1.16797 1.17927 1.20900 1.21588 1.23777 1.25531 1.28639 1.29623 1.34185 1.38493 1.41528 1.43319 1.44995 1.46680 1.48908 1.55977 1.70084 5.10549 5.11261 5.19805 7.46650 22.30111 22.32852 22.42364 22.44016 22.52771 22.56211 22.57031 22.59347 22.61306 22.63263 22.64055 22.65334 22.65983 22.69052 22.72897 22.76035 22.81446 31.46022 31.53286 31.56299 41.55336 191.72828</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="262">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                        x3="-3.56018271"
                        y3="-3.34246407"
                        z3="1.59518443"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.8168742"
                        y3="-3.54948192"
                        z3="0.34952177"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.03186051"
                        y3="4.30410539"
                        z3="0.45728053"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.60332545"
                        y3="2.72514088"
                        z3="1.14690366"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.20080031"
                        y3="-1.05401811"
                        z3="-1.79179996"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.51114544"
                        y3="-1.96411929"
                        z3="1.59052461"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.18139826"
                        y3="-3.16783647"
                        z3="-0.43336926"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.37466631"
                        y3="-3.61566997"
                        z3="1.22499681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2663999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/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">000054996</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">19-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H17N3OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.17764"
                        y3="2.98315"
                        z3="-1.22536"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.29876"
                        y3="3.53651"
                        z3="-0.07832"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.49577"
                        y3="1.32656"
                        z3="0.22694"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.0547"
                        y3="0.92627"
                        z3="-1.40403"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.38723"
                        y3="0.5103"
                        z3="0.09577"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.64164"
                        y3="-0.83755"
                        z3="0.39804"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.70039"
                        y3="0.56468"
                        z3="0.10725"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.82186"
                        y3="-1.6235"
                        z3="0.25954"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35221"
                        y3="-0.33329"
                        z3="-0.84841"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.3009"
                        y3="-0.57686"
                        z3="0.09888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.92332"
                        y3="1.17078"
                        z3="-0.28842"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.03183"
                        y3="-1.00598"
                        z3="-0.14718"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.33048"
                        y3="-1.46484"
                        z3="0.84313"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8816"
                        y3="1.38136"
                        z3="-0.80172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.07975"
                        y3="0.37791"
                        z3="-0.41219"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.81935"
                        y3="-3.11954"
                        z3="0.54223"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.07165"
                        y3="3.21491"
                        z3="0.31521"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.36206"
                        y3="2.70293"
                        z3="0.12664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.40255"
                        y3="-1.24501"
                        z3="-1.06745"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.29969"
                        y3="-1.76748"
                        z3="0.85872"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.38323"
                        y3="-2.43006"
                        z3="-0.29899"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.35048"
                        y3="-2.68528"
                        z3="0.64789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.94927"
                        y3="2.24323"
                        z3="-0.48381"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.59866"
                        y3="0.81393"
                        z3="0.3506"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.93621"
                        y3="-1.61688"
                        z3="-0.25073"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.58585"
                        y3="-1.48277"
                        z3="0.02451"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8742"
                        y3="-0.90218"
                        z3="1.68056"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.47175"
                        y3="-2.50273"
                        z3="1.18007"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.61122"
                        y3="1.43971"
                        z3="-2.08537"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.02145"
                        y3="0.84632"
                        z3="-0.71934"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.09371"
                        y3="-3.66104"
                        z3="-0.09368"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.56018"
                        y3="-3.34246"
                        z3="1.59518"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.81687"
                        y3="-3.54948"
                        z3="0.34952"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.03186"
                        y3="4.3041"
                        z3="0.45728"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.60333"
                        y3="2.72514"
                        z3="1.1469"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.2008"
                        y3="-1.05402"
                        z3="-1.7918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.51115"
                        y3="-1.96412"
                        z3="1.59053"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.1814"
                        y3="-3.16784"
                        z3="-0.43337"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.37467"
                        y3="-3.61567"
                        z3="1.2250"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 17 N 3 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2663999999998</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/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/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-27512.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=000054996-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">000054996</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000128 0.000052 0.150913 0.027632</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.254528e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1820.1261928489</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">262</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.177638"
                                 y3="2.983149"
                                 z3="-1.225361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.298761"
                                 y3="3.536514"
                                 z3="-0.078321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.49577"
                                 y3="1.326561"
                                 z3="0.226937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.054697"
                                 y3="0.926268"
                                 z3="-1.404027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.387229"
                                 y3="0.510299"
                                 z3="0.09577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.641644"
                                 y3="-0.837545"
                                 z3="0.398038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.700389"
                                 y3="0.564678"
                                 z3="0.107253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.821863"
                                 y3="-1.623499"
                                 z3="0.25954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.352205"
                                 y3="-0.333293"
                                 z3="-0.848414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.300897"
                                 y3="-0.576863"
                                 z3="0.098875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.923323"
                                 y3="1.170781"
                                 z3="-0.28842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.03183"
                                 y3="-1.005978"
                                 z3="-0.14718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.330481"
                                 y3="-1.464836"
                                 z3="0.843133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.881601"
                                 y3="1.381358"
                                 z3="-0.801722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.079748"
                                 y3="0.377912"
                                 z3="-0.412194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.819354"
                                 y3="-3.119543"
                                 z3="0.542225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.071652"
                                 y3="3.214906"
                                 z3="0.315213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.362058"
                                 y3="2.702928"
                                 z3="0.126636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.40255"
                                 y3="-1.245015"
                                 z3="-1.067447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.299688"
                                 y3="-1.767478"
                                 z3="0.858719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.383225"
                                 y3="-2.43006"
                                 z3="-0.29899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.350481"
                                 y3="-2.685283"
                                 z3="0.64789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.949268"
                                 y3="2.24323"
                                 z3="-0.48381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.59866"
                                 y3="0.813926"
                                 z3="0.3506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.936205"
                                 y3="-1.616882"
                                 z3="-0.250729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.58585"
                                 y3="-1.482771"
                                 z3="0.024505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.8742"
                                 y3="-0.902178"
                                 z3="1.680562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.471753"
                                 y3="-2.502733"
                                 z3="1.180065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.61122"
                                 y3="1.439711"
                                 z3="-2.085373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.021454"
                                 y3="0.846322"
                                 z3="-0.719335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.093712"
                                 y3="-3.661044"
                                 z3="-0.093683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.560183"
                                 y3="-3.342464"
                                 z3="1.595184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.816874"
                                 y3="-3.549482"
                                 z3="0.349522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.031861"
                                 y3="4.304105"
                                 z3="0.457281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.603325"
                                 y3="2.725141"
                                 z3="1.146904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.2008"
                                 y3="-1.054018"
                                 z3="-1.7918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.511145"
                                 y3="-1.964119"
                                 z3="1.590525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.181398"
                                 y3="-3.167836"
                                 z3="-0.433369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.374666"
                                 y3="-3.61567"
                                 z3="1.224997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.702332 0.000000 3.464183 2.371048 0.000000 2.790346 6.101671 4.850467 0.000000 2.811459 4.772296 2.999195 2.280980 0.000000 5.640926 4.413262 2.454721 6.229508 4.259092 0.000000 4.760668 3.004588 1.430349 5.961185 4.087996 1.433261 0.000000 6.958531 5.390707 3.756944 7.520362 5.631568 1.424718 2.463537 0.000000 3.983669 6.892160 5.235872 1.408443 2.337576 6.142812 6.193024 7.372886 0.000000 3.960934 6.173178 4.249012 2.255290 1.420113 4.958444 5.129917 6.213650 1.435943 0.000000 5.493846 2.877505 2.486539 7.070865 5.365240 2.479375 1.421086 2.849308 7.450446 6.476509 0.000000 7.458760 5.301758 4.252578 8.408636 6.600185 2.457361 2.822643 1.418017 8.440159 7.349392 2.446838 0.000000 5.509437 5.176886 2.863375 5.476942 3.441752 1.520116 2.556774 2.563735 5.105807 3.811735 3.866487 3.858919 0.000000 1.800213 4.758512 3.530974 1.395003 1.344857 5.179064 4.742134 6.533372 2.259399 2.195795 5.831378 7.343250 4.596068 0.000000 6.826667 4.221626 3.762090 8.213015 6.488247 2.842211 2.442551 2.457468 8.473130 7.459672 1.407579 1.409851 4.362175 7.044077 0.000000 8.083139 6.855682 5.026558 8.210302 6.362671 2.572024 3.874889 1.522519 7.818460 6.642233 4.371231 2.532298 3.003846 7.386826 3.838190 0.000000 1.910572 2.424285 2.455698 4.134272 3.015592 4.877622 3.840725 6.210694 4.970490 4.403845 4.527985 6.638915 4.913722 2.808088 5.925755 7.437520 0.000000 2.890757 1.270545 1.386479 5.000717 3.516696 3.774381 2.522621 4.978582 5.691541 4.916812 3.013275 5.224767 4.229021 3.623495 4.417834 6.333418 1.534017 0.000000 5.319997 8.291499 6.563430 2.577686 3.677820 7.206549 7.423385 8.339371 1.407990 2.494730 8.704201 9.482170 6.047006 3.650155 9.642470 8.585139 6.368620 7.088215 0.000000 5.307621 7.082098 4.937381 3.598100 2.569619 5.049135 5.568162 6.152490 2.465559 1.412419 6.976759 7.439279 3.642796 3.584275 7.789351 6.274625 5.484860 5.824848 2.899157 0.000000 6.358992 8.960895 6.996526 3.775054 4.216342 7.236763 7.701368 8.263532 2.400271 2.815799 9.053447 9.523356 5.906144 4.586695 9.871443 8.274378 7.129695 7.716022 1.412527 2.473951 0.000000 6.353065 8.435169 6.305414 4.164271 3.790902 6.275518 6.889671 7.260903 2.787613 2.418363 8.285779 8.585764 4.841386 4.560324 9.031927 7.183751 6.758226 7.177224 2.474591 1.411021 1.424177 0.000000 5.232833 2.135692 2.713871 7.185869 5.640670 3.461027 2.174072 3.939593 7.751317 6.881643 1.090412 3.441310 4.729543 5.902790 2.182321 5.461589 4.213121 2.697707 9.069804 7.545702 9.555325 8.880164 0.000000 3.216274 3.238333 1.040622 4.054424 2.025064 2.627430 2.130401 4.042075 4.285216 3.225692 3.404273 4.817970 2.443544 2.793120 4.566411 5.087413 2.493045 2.049699 5.591261 3.914365 5.980350 5.284748 3.737074 0.000000 8.527424 6.310167 5.348783 9.414565 7.633980 3.447085 3.918911 2.175054 9.395711 8.309856 3.438630 1.096276 4.736280 8.391134 2.176877 2.714374 7.730512 6.302855 10.377628 8.311648 10.351532 9.391035 4.347725 5.895745 0.000000 4.961501 5.304513 2.959946 4.593229 2.805432 2.186809 2.944515 3.247588 4.194230 3.026468 4.275276 4.474768 1.106774 3.869651 4.883438 3.660957 4.752367 4.258287 5.112047 3.017168 5.068897 4.162853 5.045201 2.319767 5.359108 0.000000 5.267845 4.982472 2.732518 5.319223 3.101728 2.184698 2.821690 3.350869 4.958009 3.562135 4.179856 4.542830 1.107278 4.355538 4.868767 3.858296 4.439504 3.955942 5.959294 3.390831 5.821818 4.700405 4.902463 2.188546 5.464850 1.778415 0.000000 6.549828 6.224145 3.946204 6.238937 4.292765 2.180152 3.474116 2.672721 5.664960 4.371594 4.654175 4.083626 1.100323 5.500784 4.883752 2.509686 5.985103 5.312311 6.414094 3.855857 6.039342 4.854943 5.606311 3.528531 4.771083 1.777770 1.780265 0.000000 3.007348 6.584278 5.607221 1.018614 3.250743 7.102924 6.738672 8.374521 2.177315 3.248762 7.750529 9.189140 6.436843 2.154703 8.914027 9.105191 4.630623 5.587682 2.978276 4.546851 4.331545 4.955228 7.769918 4.903943 10.191271 5.532439 6.307591 7.214053 0.000000 7.526554 4.637507 4.648427 9.102292 7.460958 3.937899 3.433955 3.449118 9.448473 8.482715 2.166360 2.176633 5.457837 7.921574 1.095698 4.708382 6.618642 5.086514 10.637421 8.863612 10.916442 10.108150 2.510135 5.527432 2.508831 5.960181 5.942304 5.960174 9.747132 0.000000 7.979375 7.241341 5.247134 7.782247 6.124935 2.901431 4.248742 2.192387 7.293380 6.216997 4.906395 3.287634 2.968154 7.119050 4.512090 1.106417 7.580595 6.599038 7.935953 5.794948 7.580373 6.559700 5.978681 5.142765 3.504715 3.323885 3.960495 2.365348 8.656826 5.411050 0.000000 8.391412 7.191116 5.285234 8.424605 6.447396 2.924293 4.268365 2.192547 7.925111 6.651297 4.904000 3.265079 3.010422 7.594252 4.492198 1.107062 7.604450 6.598117 8.654133 6.112369 8.216940 7.006178 5.972736 5.253112 3.468502 3.843455 3.629985 2.288889 9.372551 5.381522 1.780831 0.000000 9.004982 7.532283 5.900894 9.223280 7.418700 3.476864 4.632981 2.169690 8.860743 7.717639 4.846265 2.600448 4.091984 8.396911 4.009207 1.103190 8.346006 7.146892 9.608129 7.353929 9.290613 8.218367 5.916308 6.068992 2.312606 4.720010 4.931994 3.602127 10.092251 4.681513 1.782741 1.781517 0.000000 2.426729 2.511546 3.354472 4.900182 4.044833 5.795490 4.644462 7.072961 5.851067 5.394518 5.100713 7.362290 5.940163 3.680907 6.503808 8.363589 1.099146 2.148512 7.226372 6.493713 8.053278 7.739581 4.580638 3.548279 8.436657 5.835820 5.424274 7.008303 5.242295 7.069888 8.574169 8.524531 9.230421 0.000000 2.454393 3.252938 2.684877 3.968932 2.573891 4.876818 4.082034 6.267406 4.570739 3.857894 4.996672 6.881197 4.624693 2.690146 6.343311 7.354322 1.101933 2.214536 5.924492 4.810855 6.553957 6.088396 4.859791 2.394078 7.973205 4.514470 3.952887 5.624741 4.598628 7.134459 7.482680 7.372353 8.329782 1.815290 0.000000 5.727600 8.958371 7.388268 2.945787 4.533578 8.145316 8.285853 9.270424 2.196981 3.494534 9.511020 10.364063 7.054734 4.234193 10.471075 9.543440 6.997955 7.801676 1.094701 3.993836 2.188699 3.469408 9.813584 6.458547 11.257202 6.080141 6.998998 7.446725 2.971807 11.432430 8.858844 9.667651 10.543547 7.777260 6.637379 0.000000 5.702272 6.896187 4.661490 4.438945 2.893509 4.465070 5.131465 5.507133 3.463743 2.184767 6.549158 6.837264 2.980389 4.129443 7.275704 5.554112 5.524569 5.672706 3.992762 1.093621 3.469324 2.189017 7.198664 3.702192 7.679441 2.661109 2.612603 3.058801 5.432182 8.365051 5.188528 5.255304 6.640579 6.539354 4.796884 5.087432 0.000000 7.381867 10.051226 8.075901 4.714522 5.310780 8.204967 8.737648 9.160994 3.398947 3.910717 10.086652 10.443446 6.850856 5.632008 10.856514 9.053599 8.210315 8.808876 2.169309 3.454670 1.095195 2.180421 10.613729 7.062443 11.226750 6.025798 6.802366 6.878223 5.140434 11.903745 8.296752 8.975565 10.036135 9.118163 7.627791 2.512755 4.360715 0.000000 7.373981 9.221722 7.010201 5.257694 4.716851 6.678160 7.458616 7.529335 3.882465 3.414012 8.857832 8.908565 5.187515 5.595277 9.492429 7.243359 7.641621 7.972931 3.454251 2.169228 2.178394 1.095106 9.533454 6.014417 9.636661 4.655763 5.061960 4.972768 6.047428 10.581912 6.601582 6.950094 8.238456 8.630560 6.920427 4.358657 2.516732 2.492993 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H17N3OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.306704"
                                 y3="2.980902"
                                 z3="-0.481614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.276456"
                                 y3="3.162171"
                                 z3="0.432371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.365014"
                                 y3="0.973304"
                                 z3="0.430546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.315358"
                                 y3="1.077218"
                                 z3="-0.838447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.564259"
                                 y3="0.329593"
                                 z3="0.417569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.385014"
                                 y3="-1.239624"
                                 z3="0.133547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.507206"
                                 y3="0.187375"
                                 z3="0.078966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.499967"
                                 y3="-2.044824"
                                 z3="-0.238415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.645546"
                                 y3="-0.243913"
                                 z3="-0.478867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.540223"
                                 y3="-0.697182"
                                 z3="0.317839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.730411"
                                 y3="0.79412"
                                 z3="-0.314883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.710107"
                                 y3="-1.424321"
                                 z3="-0.640048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.076589"
                                 y3="-1.87158"
                                 z3="0.580101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.072791"
                                 y3="1.365174"
                                 z3="-0.273522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.822417"
                                 y3="-0.019301"
                                 z3="-0.671463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.427303"
                                 y3="-3.565388"
                                 z3="-0.21252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.071106"
                                 y3="2.890063"
                                 z3="0.972803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.309055"
                                 y3="2.351045"
                                 z3="0.575534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.764099"
                                 y3="-1.053199"
                                 z3="-0.755152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.552912"
                                 y3="-1.999962"
                                 z3="0.863305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.757742"
                                 y3="-2.352847"
                                 z3="-0.201883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.671642"
                                 y3="-2.81663"
                                 z3="0.59409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.807095"
                                 y3="1.881747"
                                 z3="-0.328444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.450441"
                                 y3="0.490109"
                                 z3="0.544451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.564139"
                                 y3="-2.050278"
                                 z3="-0.923997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.270363"
                                 y3="-1.712362"
                                 z3="-0.161248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.722996"
                                 y3="-1.441238"
                                 z3="1.537097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.179521"
                                 y3="-2.957618"
                                 z3="0.723758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.890851"
                                 y3="1.726545"
                                 z3="-1.372074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.764242"
                                 y3="0.450001"
                                 z3="-0.97687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.621986"
                                 y3="-3.953749"
                                 z3="-0.864287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.238252"
                                 y3="-3.954508"
                                 z3="0.806514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.378192"
                                 y3="-4.00231"
                                 z3="-0.561716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.046856"
                                 y3="3.935154"
                                 z3="1.292164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.565123"
                                 y3="2.289605"
                                 z3="1.753606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.603386"
                                 y3="-0.702198"
                                 z3="-1.364056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.723046"
                                 y3="-2.357344"
                                 z3="1.479429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.608006"
                                 y3="-3.017597"
                                 z3="-0.387919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.707868"
                                 y3="-3.830593"
                                 z3="1.006184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 17 N 3 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2663999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3575943 0.1731561 0.1224216</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= 14535 NPrTT= 73665 LenC2= 12522 LenP2D= 39111.</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= 262 RedAO= T EigKep= 5.21D-04 NBF= 262</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262</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= 256 256 257 257 257 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.88387895959</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.05491989152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.828959068072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.88000861821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.825088726690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.28256293727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402554319061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.28512717563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002564238358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.32757983504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042452659415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33034894932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002769114273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33068142578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000332476467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33073363038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052204599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33073929804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005667653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096073640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221438365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33094973373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011002668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096231342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012579685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096262039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096269552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096271550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096271633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096271649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.33096271649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1294.33096272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.288835534640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.671534685531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.268241995326e+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=602845559.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      228136 IEndB=      228136 NGot=   939524096 MDV=   345774130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   345774130 LenY=   345705045</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=  34453 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523440 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=602629074.</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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.12D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.64D+02 1.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 7.23D-01 6.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.32D-04 1.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 7.31D-08 2.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 9.89D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.72D-15 4.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 579 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 232.28 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">286.972 -22.198 283.807 -4.636 -10.736 126.050</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">483.315 -54.627 592.727 -22.283 -45.186 236.881</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">PT3959.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-19T11:22:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.12468 -18.73484 -14.07874 -14.02759 -14.01815 -10.01284 -10.00402 -9.96702 -9.95103 -9.94908 -9.93854 -9.92974 -9.92207 -9.92131 -9.91865 -9.90626 -9.90474 -9.88967 -9.88866 -9.88737 -9.88685 -9.88239 -7.72570 -5.74916 -5.74383 -5.73474 -0.96349 -0.94573 -0.85183 -0.83296 -0.79157 -0.76699 -0.75255 -0.69729 -0.69521 -0.69100 -0.67822 -0.64383 -0.62173 -0.60135 -0.59201 -0.57077 -0.56482 -0.55294 -0.52358 -0.50761 -0.48926 -0.47586 -0.47192 -0.44194 -0.43387 -0.42334 -0.41891 -0.41671 -0.40817 -0.40425 -0.40166 -0.38623 -0.37926 -0.36221 -0.35859 -0.35199 -0.35110 -0.34487 -0.34252 -0.34159 -0.33323 -0.33028 -0.32822 -0.31768 -0.29813 -0.29782 -0.29460 -0.28534 -0.26163 -0.25695 -0.25482 -0.22395 -0.21096 -0.20147 -0.19712 -0.18343</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.07067 -0.06320 -0.03575 -0.02126 -0.02029 -0.01103 -0.00193 0.02761 0.04217 0.07388 0.08392 0.09516 0.10617 0.10848 0.11106 0.11244 0.12143 0.12436 0.12575 0.13495 0.13826 0.14246 0.15315 0.15999 0.16446 0.16596 0.16760 0.17582 0.17899 0.18439 0.19285 0.20014 0.20209 0.20901 0.21588 0.23006 0.23499 0.24059 0.24729 0.24867 0.25945 0.26589 0.27073 0.27454 0.27792 0.28722 0.29430 0.29621 0.29927 0.30180 0.30934 0.31641 0.32446 0.32917 0.33270 0.34047 0.34988 0.35187 0.35427 0.35936 0.36495 0.37167 0.37349 0.37950 0.38463 0.38555 0.39018 0.39699 0.39971 0.40558 0.41069 0.41478 0.41961 0.42431 0.42755 0.43681 0.44783 0.45251 0.45447 0.45670 0.47362 0.48255 0.48412 0.49288 0.50405 0.51168 0.52625 0.54193 0.55617 0.56432 0.57099 0.58032 0.59679 0.59985 0.60568 0.60970 0.62584 0.63651 0.63930 0.64681 0.66601 0.67716 0.68790 0.69936 0.71626 0.72254 0.73115 0.75208 0.76636 0.78851 0.79960 0.81755 0.83724 0.84316 0.88843 0.90023 0.90907 0.91154 0.91931 0.93722 0.95549 0.95829 0.96877 0.98132 0.98883 1.00149 1.00437 1.03005 1.05406 1.06050 1.06692 1.09161 1.10354 1.11469 1.12442 1.13365 1.15302 1.16799 1.17927 1.20898 1.21587 1.23774 1.25532 1.28639 1.29623 1.34185 1.38493 1.41527 1.43318 1.44997 1.46679 1.48906 1.55976 1.70082 5.10547 5.11259 5.19801 7.46648 22.30111 22.32853 22.42364 22.44015 22.52772 22.56211 22.57031 22.59347 22.61306 22.63263 22.64055 22.65334 22.65983 22.69052 22.72898 22.76035 22.81447 31.46021 31.53286 31.56299 41.55336 191.72827</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.278543 -0.258028 -0.463777 -0.401082 -0.118086 0.106700 0.328429 0.373610 0.271948 0.051592 -0.375234 -0.456539 -0.860578 -0.186005 -0.233431 -0.846274 -0.810149 0.254424 -0.352276 -0.308372 -0.208641 -0.242761 0.306612 0.403977 0.227586 0.257270 0.226165 0.251432 0.325391 0.223345 0.230261 0.228071 0.231753 0.297879 0.303164 0.238701 0.244809 0.229763 0.229810</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O N N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.278543 -0.258028 -0.059800 -0.075691 -0.118086 0.106700 0.328429 0.373610 0.271948 0.051592 -0.068621 -0.228953 -0.125711 -0.186005 -0.010085 -0.156190 -0.209106 0.254424 -0.113575 -0.063563 0.021121 -0.012951</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">2.38164798e+00 -1.00879135e+00 -1.86710042e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86971626e+02 -2.21981773e+01 2.83806766e+02 -4.63588119e+00 -1.07357360e+01 1.26050104e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.4697 -3.6188 -0.0007 0.0009 0.0020 4.3918 16.2684 30.6527 38.9188</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">15.7585 30.6470 38.9153 61.0343 79.8009 98.2663 117.8549 130.9704 151.9170 180.5054 187.1773 200.1072 239.7343 251.4481 258.4967 280.1266 302.4530 316.2400 344.0961 363.8488 381.5690 428.9594 448.1590 480.0049 491.2354 504.4200 518.3477 556.7408 574.0896 578.9226 579.5687 586.1437 614.1136 624.4640 652.9439 728.2171 730.6942 752.9125 755.1047 762.8964 794.5260 798.9959 803.4962 851.8468 855.3939 880.5394 905.4569 912.7395 916.3133 935.2614 942.3539 944.6511 976.9757 990.1024 996.1116 1011.0466 1030.0533 1051.9361 1075.2604 1097.2681 1110.7862 1150.3127 1160.4559 1169.6946 1184.2836 1199.7792 1207.2557 1242.5522 1247.1124 1261.6476 1263.5554 1282.0283 1292.9964 1349.9493 1369.5051 1395.0862 1403.1096 1406.1592 1413.9727 1420.4378 1438.2795 1453.2445 1459.0079 1468.8091 1473.6170 1479.0411 1491.6443 1497.0572 1554.0964 1595.7959 1599.2252 1606.1996 1628.1910 1634.6793 2971.5482 2972.0964 3043.6980 3046.6603 3049.2726 3082.3156 3105.7010 3122.3913 3135.9994 3145.7275 3148.1677 3148.4112 3163.9777 3177.5483 3198.0541 3216.8559 3598.0346</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">3.9872 4.5763 7.7240 4.8166 4.6098 6.1311 6.1235 3.4597 1.5555 2.3589 3.7792 1.2011 2.5867 4.7571 5.5524 5.4941 6.3449 3.8279 2.6884 3.1502 9.9409 3.0255 3.4520 5.4006 4.1721 3.1430 4.5798 6.0153 1.7521 3.1731 2.9894 4.4530 6.5232 5.5365 5.7021 5.1884 2.5494 1.4193 4.5132 3.7960 5.0903 1.5674 3.9714 2.4706 1.4589 6.0292 1.6232 1.5005 1.3677 1.3779 7.3717 3.1454 1.3051 1.3269 1.4394 2.0910 1.4324 1.6164 2.0743 1.8376 1.7276 1.2050 1.3348 1.5362 1.4579 2.2957 2.6874 2.5881 1.2112 3.0006 1.8989 1.9665 2.9541 3.7326 6.2769 1.2902 1.2223 1.7944 2.8455 1.6701 2.3297 2.0883 3.4218 1.1056 1.2716 2.7489 1.1214 1.0912 2.2068 6.8446 6.5171 7.4083 4.5407 3.1201 1.0379 1.0401 1.0971 1.0974 1.0592 1.0979 1.0945 1.0872 1.0857 1.1065 1.0960 1.0909 1.0963 1.0984 1.0946 1.0841 1.0816</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0006 0.0025 0.0069 0.0106 0.0173 0.0349 0.0501 0.0350 0.0212 0.0453 0.0780 0.0283 0.0876 0.1772 0.2186 0.2540 0.3420 0.2256 0.1875 0.2457 0.8528 0.3280 0.4085 0.7331 0.5932 0.4712 0.7250 1.0985 0.3402 0.6266 0.5916 0.9014 1.4495 1.2720 1.4323 1.6211 0.8020 0.4740 1.5162 1.3017 1.8933 0.5896 1.5106 1.0563 0.6289 2.7543 0.7841 0.7365 0.6766 0.7101 3.8570 1.6537 0.7340 0.7664 0.8415 1.2593 0.8954 1.0539 1.4130 1.3035 1.2559 0.9394 1.0591 1.2383 1.2047 1.9470 2.3077 2.3543 1.1099 2.8141 1.7862 1.9043 2.9098 4.0077 6.9363 1.4795 1.4178 2.0904 3.3519 1.9853 2.8395 2.5985 4.2916 1.4053 1.6269 3.5430 1.4700 1.4409 3.1403 10.2695 9.8202 11.2607 7.0922 4.9124 5.3995 5.4131 5.9880 6.0017 5.8027 6.1455 6.2197 6.2451 6.2910 6.4510 6.3997 6.3709 6.4659 6.5344 6.5957 6.6098 8.2497</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1731 1.7345 1.9148 3.2206 1.7806 0.8797 2.4235 1.6425 0.8052 3.2288 3.1451 3.1824 1.3563 10.5730 3.6064 5.4145 0.7522 5.4470 0.0891 2.7537 6.6780 9.8952 0.6391 7.5041 3.2105 0.0947 7.8162 13.2827 49.3757 11.0536 19.1291 11.5528 1.3318 14.5947 10.1199 6.7014 10.0985 93.1657 22.1232 7.4921 2.2030 51.1776 1.2607 6.0770 0.1867 6.9267 36.0453 24.8089 10.5780 4.2621 14.7993 1.1607 0.1027 2.4052 8.4798 7.9075 10.9612 0.6209 2.5803 22.2681 2.7394 38.7361 1.7335 13.9369 0.8180 2.4639 12.0337 12.8189 2.6744 51.0333 0.6643 10.9478 45.5682 111.3869 27.5096 4.8599 5.4488 111.8963 7.5860 114.3349 16.2747 16.5010 21.0702 26.5657 43.9447 13.8837 39.9898 31.8949 243.5161 8.4865 75.8446 93.9434 36.3128 96.9159 32.3386 30.7375 16.2701 20.7205 6.0315 26.3658 14.5928 11.5489 0.2013 0.0987 37.8456 10.4308 28.3857 12.2709 10.3318 478.9599 67.8863</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">31.97207 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">311.10923</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99994 0.01075 0.00145 -0.01075 0.99994 7.2E-4 -0.00144 -7.3E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01716 0.00831 0.00588</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.35759 0.17316 0.12242</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">803922.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">22.67 44.09 55.99 87.81 114.82 141.38 169.57 188.44 218.57 259.71 269.31 287.91 344.92 361.78 371.92 403.04 435.16 455.00 495.08 523.50 548.99 617.18 644.80 690.62 706.78 725.75 745.79 801.02 825.99 832.94 833.87 843.33 883.57 898.46 939.44 1047.74 1051.30 1083.27 1086.43 1097.64 1143.14 1149.58 1156.05 1225.62 1230.72 1266.90 1302.75 1313.23 1318.37 1345.63 1355.84 1359.14 1405.65 1424.53 1433.18 1454.67 1482.02 1513.50 1547.06 1578.72 1598.17 1655.04 1669.64 1682.93 1703.92 1726.21 1736.97 1787.75 1794.31 1815.23 1817.97 1844.55 1860.33 1942.27 1970.41 2007.22 2018.76 2023.15 2034.39 2043.69 2069.36 2090.89 2099.18 2113.29 2120.20 2128.01 2146.14 2153.93 2236.00 2295.99 2300.93 2310.96 2342.60 2351.94 4275.39 4276.18 4379.20 4383.46 4387.22 4434.76 4468.41 4492.42 4512.00 4525.99 4529.51 4529.86 4552.25 4571.78 4601.28 4628.33 5176.76</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.306198</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.326058</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.327002</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.256225</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1294.024765</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1294.004905</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1294.003961</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1294.074738</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">204.604</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">77.440</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">148.963</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.101</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.005</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">202.827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">71.478</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">70.857</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.108</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.314</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.423</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.896</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.488</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.135</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.932</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.648</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.323</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.256</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.132</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.805</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.720</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.667</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.672</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.533</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.694</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.403</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.329</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.587</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.193</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.547</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.106</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.509</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.033</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.407</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.862</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.365</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.801</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.836</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.294</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.710</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.269</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.240</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.209</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.614</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.125</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.530</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.087</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.077</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.487</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.075</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.486</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.061</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.474</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.002</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.426</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.968155e+23</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">22.985945</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">52.927094</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.450292e+08</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">17.622822</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.215687e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.333825</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.189340</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.996840e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.998626</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.114931</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000054996</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.0535 -2.5641 -0.4746</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5913</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.1086 -133.1798 -136.8008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.7838 -5.3804 -2.6362</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.9211 -2.1501 -5.7711 12.7838 -5.3804 -2.6362</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">85.4677 -45.7485 5.5673 42.5941 -25.7910 -70.2150 13.5269 14.2340 12.0458 -9.8303</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6919.8119 -3579.2850 -437.8119 49.2717 -132.2687 83.3842 -17.4901 -44.9017 -4.2074 -1769.5165 -1370.5684 -654.4158 -46.7020 24.9676 24.5914</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        z3="-0.801722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.079748"
                        y3="0.377912"
                        z3="-0.412194"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.819354"
                        y3="-3.119543"
                        z3="0.542225"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.071652"
                        y3="3.214906"
                        z3="0.315213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.362058"
                        y3="2.702928"
                        z3="0.126636"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.40255"
                        y3="-1.245015"
                        z3="-1.067447"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.299688"
                        y3="-1.767478"
                        z3="0.858719"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.383225"
                        y3="-2.43006"
                        z3="-0.29899"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.350481"
                        y3="-2.685283"
                        z3="0.64789"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.949268"
                        y3="2.24323"
                        z3="-0.48381"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.59866"
                        y3="0.813926"
                        z3="0.3506"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.936205"
                        y3="-1.616882"
                        z3="-0.250729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.58585"
                        y3="-1.482771"
                        z3="0.024505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8742"
                        y3="-0.902178"
                        z3="1.680562"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.471753"
                        y3="-2.502733"
                        z3="1.180065"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.61122"
                        y3="1.439711"
                        z3="-2.085373"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.021454"
                        y3="0.846322"
                        z3="-0.719335"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.093712"
                        y3="-3.661044"
                        z3="-0.093683"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.560183"
                        y3="-3.342464"
                        z3="1.595184"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.816874"
                        y3="-3.549482"
                        z3="0.349522"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.031861"
                        y3="4.304105"
                        z3="0.457281"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.603325"
                        y3="2.725141"
                        z3="1.146904"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.2008"
                        y3="-1.054018"
                        z3="-1.7918"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.511145"
                        y3="-1.964119"
                        z3="1.590525"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.181398"
                        y3="-3.167836"
                        z3="-0.433369"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.374666"
                        y3="-3.61567"
                        z3="1.224997"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2663999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H17N3OS/c1-11-6-5-9-13(12(11)2)18-16(21)10-22-17-19-14-7-3-4-8-15(14)20-17/h3-9,18-19H,10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,21,22,15,12,19,20,11,17,8,6,7,9,10,18,14,3,4,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2,21.1/rA:39SO1NNN2C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s6;s4;s5s9;s7;s8;s6;s1s4s5;s11s12;s8;s1;s2s3s17;s9;s10;s19;s20s21;s11;s3;s12;s13;s13;s13;s4;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
