<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.81226"
                        y3="-0.00386"
                        z3="-0.71362"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.61732"
                        y3="0.19932"
                        z3="-2.3851"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.54666"
                        y3="1.15301"
                        z3="-0.27154"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.38853"
                        y3="-1.32293"
                        z3="-0.60318"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.7410"
                        y3="-0.03515"
                        z3="1.13523"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.3648"
                        y3="-0.01823"
                        z3="-0.09884"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.14784"
                        y3="-1.16216"
                        z3="0.25475"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.54546"
                        y3="-1.28678"
                        z3="1.01656"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61266"
                        y3="1.17252"
                        z3="1.1861"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.47926"
                        y3="-1.22542"
                        z3="-0.20831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.53871"
                        y3="1.2336"
                        z3="-0.0466"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.45953"
                        y3="0.04116"
                        z3="0.61538"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.31771"
                        y3="0.03525"
                        z3="-1.24617"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.26569"
                        y3="1.27203"
                        z3="0.55344"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.58747"
                        y3="1.25228"
                        z3="0.15037"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.20322"
                        y3="0.03647"
                        z3="-0.20259"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.43408"
                        y3="-1.14396"
                        z3="-0.12867"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.13994"
                        y3="-1.38651"
                        z3="1.95447"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.88032"
                        y3="-2.17894"
                        z3="0.95221"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.00628"
                        y3="2.10055"
                        z3="1.2658"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.22334"
                        y3="1.10068"
                        z3="2.11867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.88023"
                        y3="-1.25086"
                        z3="-1.14431"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1290"
                        y3="-2.12809"
                        z3="-0.21593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.23095"
                        y3="2.09772"
                        z3="0.05885"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.94108"
                        y3="1.40647"
                        z3="-0.96725"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.8503"
                        y3="0.10849"
                        z3="-2.23925"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.99185"
                        y3="0.89749"
                        z3="-1.11435"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.95048"
                        y3="-0.86779"
                        z3="-1.2272"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.21598"
                        y3="2.20549"
                        z3="0.83319"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.16361"
                        y3="2.18573"
                        z3="0.10717"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.87195"
                        y3="-2.12399"
                        z3="-0.39157"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.36138"
                        y3="-0.07247"
                        z3="-2.93639"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C10H15N3O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</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/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/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-30701.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=000217030.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000217030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 15.9949146 15.9949146 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 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="32">0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 16 32 8 9 12 10 11 13 12 17 10 18 19 11 20 21 22 23 24 25 14 26 27 28 15 29 16 30 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.695 1.4398 1.4437 1.6887 0.9651 1.4926 1.4902 1.385 1.5012 1.5007 1.4924 1.3953 1.3423 1.5415 1.1149 1.1147 1.543 1.1114 1.117 1.1116 1.1122 1.1122 1.1111 1.43 1.1 1.1024 1.1028 1.382 1.087 1.4078 1.0978 1.4108 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 2 2 3 3 4 1 8 8 9 10 10 11 12 5 5 5 10 10 18 5 5 5 11 11 20 6 6 6 8 8 22 6 6 6 9 9 24 5 5 7 6 6 6 26 26 27 12 12 15 14 14 16 1 1 15 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 4 16 4 16 16 32 9 12 12 11 13 13 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 7 14 14 26 27 28 27 28 28 15 29 29 16 30 30 15 17 17 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">105.3739 103.3478 100.7178 120.4662 111.9559 112.2717 116.1594 111.532 121.0 120.6205 110.4026 110.4511 110.3855 118.6361 110.8734 107.1884 110.7416 110.4268 110.3324 107.166 110.8457 111.0995 107.2265 110.5895 109.962 106.984 109.355 113.4355 107.9718 109.9829 109.0887 106.8867 108.9747 107.9848 113.3904 109.1812 110.2 107.004 116.8878 122.2033 120.6882 115.159 109.0601 108.8919 108.4042 108.291 106.7091 119.0374 120.2186 120.7388 120.2508 120.0841 119.6648 120.8796 121.0188 118.0991 123.2787 115.8235 120.8978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">3 4 16 2 2 3 3 4 4 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 17 17 12 12 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 7 7 12 12 29 29 14 14 30 30 1 1 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">2 2 2 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">32 32 32 15 17 15 17 15 17 10 18 19 10 18 19 11 20 21 11 20 21 7 14 7 14 8 22 23 8 22 23 9 24 25 9 24 25 26 27 28 26 27 28 5 14 16 31 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 15 29 15 29 16 30 16 30 1 17 1 17 7 31 7 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">82.8007 -44.4776 -160.6674 -89.8617 89.5527 21.683 -158.9026 160.7833 -19.8023 55.6646 -64.9289 178.4882 -95.4844 143.9221 27.3392 -56.1368 -179.5223 63.8982 95.1365 -28.249 -144.8285 -13.9237 171.4429 -162.4847 22.8819 59.9019 -63.2626 178.4793 -177.7302 59.1053 -59.1528 -60.1644 -178.6476 62.9666 177.4292 58.946 -59.4398 -60.9737 176.9315 60.8438 61.4043 -60.6906 -176.7782 -173.5435 1.1762 -0.8267 179.2485 -56.9874 68.2019 -174.8675 61.6661 -173.1446 -56.214 179.9524 -54.8583 62.0723 57.803 175.5331 -67.2145 -178.5185 -60.7883 56.4641 -60.586 57.1442 174.3966 173.4229 -5.7604 -1.0106 179.8062 0.4683 -179.3293 179.6472 -0.1504 179.32 -0.1111 -0.8816 179.6874 -179.1344 0.7867 0.2958 -179.7831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">183</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 46761 LenC2= 8087 LenP2D= 26248.</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= 208 RedAO= T EigKep= 1.13D-03 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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 17 out of a maximum of 183</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="90">0.00081 0.00148 0.00470 0.00485 0.00734 0.00831 0.01165 0.01627 0.01779 0.01901 0.01931 0.01974 0.02057 0.02171 0.02192 0.02553 0.02562 0.03650 0.04164 0.04550 0.04694 0.05329 0.05618 0.05969 0.06126 0.06851 0.07290 0.07753 0.08688 0.08808 0.08837 0.08965 0.09119 0.09761 0.10616 0.12491 0.12872 0.14615 0.14863 0.15690 0.15918 0.16001 0.16016 0.16029 0.16122 0.16314 0.17003 0.17684 0.18617 0.20109 0.21751 0.22438 0.22838 0.24669 0.24897 0.25039 0.25663 0.27105 0.27358 0.28563 0.30552 0.30958 0.31898 0.32069 0.32130 0.32369 0.32387 0.32455 0.32520 0.32594 0.32826 0.33091 0.33288 0.33390 0.33559 0.33656 0.33936 0.34806 0.35596 0.38960 0.41890 0.43208 0.44480 0.47017 0.49221 0.52798 0.55111 0.55336 0.66771 0.98622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90358034D-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">0.00074528 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000032 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="173">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="173">3.53337 3.06485 3.06150 3.48041 1.89293 2.80132 2.78953 2.60909 2.80358 2.79578 2.78895 2.61892 2.55374 2.91028 2.09384 2.07750 2.91949 2.07799 2.09406 2.11655 2.08929 2.09007 2.11876 2.72468 2.11417 2.08751 2.08697 2.64250 2.06254 2.66765 2.06824 2.65926 2.06909 1.88509 1.88173 1.68922 2.10287 1.92349 1.93429 1.86915 1.97084 2.12819 2.18339 1.93443 1.96754 1.96467 2.08471 1.92502 1.89387 1.88738 1.90239 1.94205 1.91250 1.92298 1.94008 1.90086 1.90964 1.89799 1.89152 1.92699 1.95055 1.89649 1.90446 1.90183 1.88242 1.92604 1.89906 1.95457 1.90067 1.89976 1.88258 2.02437 2.14792 2.11084 1.97840 1.91438 1.91164 1.88656 1.88578 1.88461 2.07995 2.12565 2.07754 2.06197 2.11754 2.10349 2.08078 2.09355 2.10870 2.11985 2.04458 2.11872 1.18527 -1.11274 -3.11073 -1.60055 1.55947 0.35523 -2.76794 2.72755 -0.39562 0.96024 -1.12249 3.08749 -2.14110 2.05936 -0.01385 -0.96176 -3.08172 1.11866 2.13809 0.01813 -2.06468 0.03371 -3.09685 -3.06256 0.09005 1.01959 -1.10362 3.10442 -3.04349 1.11648 -0.95867 -1.02177 -3.10619 1.09753 3.03974 0.95532 -1.12414 -1.10269 3.07016 1.00467 1.10128 -1.00905 -3.07454 3.13102 -0.02135 -0.00004 3.13261 -0.97126 1.17900 -3.05285 1.10629 -3.02664 -0.97530 -3.06585 -0.91560 1.13574 0.97903 3.06247 -1.17249 3.11701 -1.08273 0.96549 -1.10314 0.98030 3.02852 -3.12568 0.02581 0.02747 -3.10423 -0.01185 -3.13299 3.12012 -0.00101 -3.13191 -0.00890 -0.01060 3.11240 3.13842 0.00614 0.01555 -3.11672</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="173">0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="173">0.00011 -0.00009 -0.00005 -0.00013 0.00003 0.00004 -0.00002 -0.00002 0.00007 0.00006 0.00004 0.00000 -0.00006 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00015 0.00026 -0.00013 -0.00013 0.00015 0.00000 0.00008 -0.00005 0.00000 0.00002 -0.00005 -0.00010 -0.00012 0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00004 -0.00006 0.00004 0.00003 -0.00005 -0.00002 -0.00001 -0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00002 0.00003 0.00005 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00007 -0.00007 0.00004 -0.00006 0.00002 0.00005 0.00002 -0.00007 0.00003 0.00004 -0.00007 0.00058 0.00066 0.00064 0.00100 0.00087 0.00082 0.00069 0.00077 0.00064 0.00010 0.00013 0.00012 0.00083 0.00086 0.00085 -0.00011 -0.00019 -0.00011 -0.00087 -0.00095 -0.00087 -0.00081 -0.00079 0.00001 0.00004 0.00006 0.00004 0.00005 -0.00022 -0.00024 -0.00023 -0.00005 -0.00004 -0.00003 0.00022 0.00023 0.00024 0.00008 0.00009 0.00006 -0.00017 -0.00015 -0.00018 0.00018 0.00016 -0.00007 0.00007 -0.00008 -0.00009 -0.00004 -0.00014 -0.00015 -0.00009 -0.00010 -0.00011 -0.00005 0.00010 0.00005 0.00012 0.00018 0.00013 0.00019 0.00016 0.00011 0.00017 -0.00016 -0.00027 -0.00014 -0.00024 0.00003 -0.00002 0.00013 0.00009 -0.00007 0.00006 -0.00003 0.00010 0.00010 -0.00005 -0.00004 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="173">0.00012 -0.00001 0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00003 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00013 0.00010 0.00016 0.00074 0.00075 0.00072 0.00072 0.00075 0.00075 -0.00002 -0.00002 -0.00001 -0.00026 -0.00026 -0.00024 0.00006 0.00000 0.00001 0.00031 0.00024 0.00025 0.00015 0.00018 -0.00012 -0.00008 -0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00010 0.00006 0.00006 0.00009 0.00004 0.00005 0.00002 0.00001 0.00003 0.00004 0.00003 0.00006 -0.00010 -0.00013 0.00018 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00011 -0.00008 -0.00008 -0.00006 -0.00003 -0.00003 -0.00009 -0.00006 -0.00006 -0.00007 0.00001 -0.00003 0.00005 0.00015 0.00003 0.00007 -0.00005 -0.00010 -0.00010 0.00002 0.00002 -0.00007 0.00016 -0.00007 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="173">0.00023 -0.00010 -0.00004 -0.00008 0.00001 0.00001 0.00000 -0.00004 0.00010 0.00009 0.00008 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00016 0.00029 -0.00019 -0.00012 0.00020 -0.00004 0.00006 -0.00003 -0.00001 0.00002 -0.00004 -0.00011 -0.00010 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00004 0.00004 -0.00006 0.00007 -0.00003 -0.00006 0.00000 -0.00003 -0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00008 0.00006 0.00005 -0.00001 -0.00004 0.00001 0.00004 -0.00005 0.00071 0.00077 0.00080 0.00174 0.00161 0.00153 0.00141 0.00151 0.00139 0.00008 0.00011 0.00011 0.00057 0.00060 0.00060 -0.00005 -0.00019 -0.00011 -0.00056 -0.00071 -0.00062 -0.00066 -0.00060 -0.00010 -0.00005 0.00002 0.00000 0.00002 -0.00023 -0.00025 -0.00023 0.00005 0.00002 0.00004 0.00030 0.00027 0.00029 0.00009 0.00010 0.00009 -0.00013 -0.00012 -0.00013 0.00008 0.00002 0.00011 0.00003 -0.00009 -0.00010 -0.00005 -0.00013 -0.00014 -0.00009 -0.00012 -0.00013 -0.00008 -0.00001 -0.00002 0.00004 0.00012 0.00010 0.00016 0.00007 0.00005 0.00011 -0.00023 -0.00025 -0.00017 -0.00019 0.00018 0.00001 0.00020 0.00003 -0.00017 -0.00005 -0.00001 0.00012 0.00002 0.00011 -0.00010 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="173">3.53361 3.06475 3.06146 3.48032 1.89294 2.80133 2.78953 2.60904 2.80368 2.79588 2.78902 2.61892 2.55369 2.91028 2.09382 2.07751 2.91948 2.07800 2.09405 2.11654 2.08929 2.09007 2.11875 2.72465 2.11418 2.08750 2.08696 2.64251 2.06255 2.66765 2.06824 2.65929 2.06910 1.88493 1.88202 1.68903 2.10275 1.92369 1.93426 1.86920 1.97081 2.12818 2.18341 1.93439 1.96743 1.96456 2.08473 1.92500 1.89385 1.88740 1.90239 1.94208 1.91250 1.92302 1.94013 1.90080 1.90971 1.89796 1.89146 1.92699 1.95053 1.89646 1.90449 1.90185 1.88244 1.92603 1.89903 1.95454 1.90072 1.89978 1.88260 2.02436 2.14793 2.11084 1.97838 1.91436 1.91163 1.88658 1.88579 1.88463 2.07994 2.12570 2.07750 2.06200 2.11746 2.10354 2.08083 2.09354 2.10866 2.11986 2.04463 2.11866 1.18598 -1.11197 -3.10993 -1.59881 1.56108 0.35676 -2.76653 2.72906 -0.39423 0.96032 -1.12238 3.08760 -2.14053 2.05996 -0.01325 -0.96181 -3.08191 1.11856 2.13752 0.01742 -2.06530 0.03305 -3.09746 -3.06267 0.09001 1.01961 -1.10362 3.10443 -3.04373 1.11623 -0.95891 -1.02172 -3.10618 1.09757 3.04004 0.95559 -1.12385 -1.10260 3.07026 1.00476 1.10116 -1.00917 -3.07467 3.13110 -0.02132 0.00007 3.13264 -0.97135 1.17889 -3.05290 1.10615 -3.02679 -0.97540 -3.06597 -0.91573 1.13566 0.97902 3.06245 -1.17246 3.11713 -1.08263 0.96565 -1.10307 0.98036 3.02864 -3.12591 0.02555 0.02730 -3.10442 -0.01168 -3.13298 3.12032 -0.00098 -3.13208 -0.00895 -0.01061 3.11252 3.13844 0.00625 0.01544 -3.11674</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">0.000046 0.000007 0.003763 0.000745</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">-5.874149e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 16 32 8 9 12 10 11 13 12 17 10 18 19 11 20 21 22 23 24 25 14 26 27 28 15 29 16 30 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8698 1.6219 1.6201 1.8418 1.0017 1.4824 1.4762 1.3807 1.4836 1.4795 1.4758 1.3859 1.3514 1.5401 1.108 1.0994 1.5449 1.0996 1.1081 1.12 1.1056 1.106 1.1212 1.4418 1.1188 1.1047 1.1044 1.3983 1.0914 1.4117 1.0945 1.4072 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 2 2 3 3 4 1 8 8 9 10 10 11 12 5 5 5 10 10 18 5 5 5 11 11 20 6 6 6 8 8 22 6 6 6 9 9 24 5 5 7 6 6 6 26 26 27 12 12 15 14 14 16 1 1 15 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">3 4 16 4 16 16 32 9 12 12 11 13 13 17 10 18 19 18 19 19 11 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 7 14 14 26 27 28 27 28 28 15 29 29 16 30 30 15 17 17 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">108.0077 107.8153 96.785 120.4858 110.208 110.8269 107.0943 112.9206 121.9361 125.099 110.8345 112.7316 112.5671 119.4451 110.2957 108.5109 108.139 108.9991 111.2712 109.5783 110.1788 111.1586 108.9114 109.4143 108.7469 108.376 110.4085 111.7584 108.661 109.1175 108.9669 107.8548 110.3539 108.8082 111.9887 108.9005 108.8485 107.8639 115.9881 123.0665 120.9423 113.3538 109.6859 109.5289 108.0921 108.0471 107.9804 119.1725 121.7906 119.0345 118.1423 121.3263 120.5209 119.22 119.9516 120.8199 121.4583 117.146 121.3937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">3 4 16 2 2 3 3 4 4 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 17 17 12 12 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 7 7 12 12 29 29 14 14 30 30 1 1 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">2 2 2 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">32 32 32 15 17 15 17 15 17 10 18 19 10 18 19 11 20 21 11 20 21 7 14 7 14 8 22 23 8 22 23 9 24 25 9 24 25 26 27 28 26 27 28 5 14 16 31 6 22 23 6 22 23 6 22 23 6 24 25 6 24 25 6 24 25 15 29 15 29 16 30 16 30 1 17 1 17 7 31 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">67.911 -63.7551 -178.2317 -91.7045 89.3511 20.3532 -158.5912 156.277 -22.6674 55.0176 -64.3138 176.9002 -122.6763 117.9924 -0.7937 -55.1046 -176.5693 64.0947 122.5033 1.0386 -118.2974 1.9317 -177.4367 -175.472 5.1596 58.4183 -63.2329 177.8699 -174.3794 63.9693 -54.9278 -58.5432 -177.9718 62.8839 174.1642 54.7356 -64.4087 -63.1798 175.9072 57.5633 63.0988 -57.8142 -176.1582 179.3941 -1.223 -0.0025 179.4853 -55.6491 67.5516 -174.9154 63.3855 -173.4139 -55.8808 -175.6605 -52.4598 65.0732 56.0941 175.4668 -67.1789 178.5916 -62.0358 55.3186 -63.2054 56.1673 173.5216 -179.0881 1.4787 1.5738 -177.8593 -0.6791 -179.5068 178.7698 -0.0579 -179.445 -0.51 -0.6074 178.3276 179.8181 0.3521 0.8908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.812256"
                                 y3="-0.003859"
                                 z3="-0.713621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.617323"
                                 y3="0.199317"
                                 z3="-2.385099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.546655"
                                 y3="1.153006"
                                 z3="-0.271544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.38853"
                                 y3="-1.32293"
                                 z3="-0.603178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.740995"
                                 y3="-0.035146"
                                 z3="1.135232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.364802"
                                 y3="-0.018228"
                                 z3="-0.098836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.14784"
                                 y3="-1.16216"
                                 z3="0.254745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.545455"
                                 y3="-1.286779"
                                 z3="1.016563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.612655"
                                 y3="1.172519"
                                 z3="1.1861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.479261"
                                 y3="-1.225422"
                                 z3="-0.208313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.538709"
                                 y3="1.233601"
                                 z3="-0.046598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.45953"
                                 y3="0.041162"
                                 z3="0.615376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.317705"
                                 y3="0.035254"
                                 z3="-1.246174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.265686"
                                 y3="1.272028"
                                 z3="0.553442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.587466"
                                 y3="1.252275"
                                 z3="0.150366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.203217"
                                 y3="0.036465"
                                 z3="-0.20259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.434077"
                                 y3="-1.143961"
                                 z3="-0.128671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.139939"
                                 y3="-1.386511"
                                 z3="1.954466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.880324"
                                 y3="-2.17894"
                                 z3="0.952212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.006283"
                                 y3="2.100547"
                                 z3="1.265798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.223342"
                                 y3="1.100678"
                                 z3="2.118665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.880233"
                                 y3="-1.250861"
                                 z3="-1.144311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.129001"
                                 y3="-2.128093"
                                 z3="-0.215929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.230955"
                                 y3="2.097718"
                                 z3="0.058852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.941082"
                                 y3="1.406473"
                                 z3="-0.967254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.850303"
                                 y3="0.108487"
                                 z3="-2.239253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.991851"
                                 y3="0.897488"
                                 z3="-1.114354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.95048"
                                 y3="-0.867788"
                                 z3="-1.227201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.215978"
                                 y3="2.205493"
                                 z3="0.833193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.163612"
                                 y3="2.185729"
                                 z3="0.107174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.871946"
                                 y3="-2.12399"
                                 z3="-0.391574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.361377"
                                 y3="-0.072474"
                                 z3="-2.936385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.695027 0.000000 1.439830 2.498058 0.000000 1.443689 2.467233 2.503047 0.000000 5.853019 6.415549 6.551738 6.500118 0.000000 8.200149 8.305940 8.989754 8.864391 2.899582 0.000000 3.963248 4.567243 4.998655 4.329588 2.369201 4.668783 0.000000 6.712668 7.194416 7.609849 7.120745 1.492589 2.482612 2.801738 0.000000 6.802374 7.246600 7.306218 7.644957 1.490246 2.477692 3.733427 2.466051 0.000000 7.410383 7.558425 8.371156 7.878297 2.498687 1.501161 3.657087 1.541454 2.906117 0.000000 7.484178 7.599153 8.088894 8.347859 2.497642 1.500745 4.406940 2.910186 1.543001 2.465052 0.000000 4.473971 5.064444 5.204297 5.181632 1.385000 3.970488 1.395327 2.505087 2.498328 3.376607 3.367709 0.000000 9.145563 9.008817 9.975213 9.821869 4.297546 1.492404 5.792991 3.814855 3.811381 2.458930 2.457610 5.202621 0.000000 3.976367 4.584670 4.361360 5.006937 2.464539 4.850943 2.455276 3.829424 2.948729 4.565321 3.851616 1.429967 5.995205 0.000000 2.697042 3.414326 2.990763 3.878849 3.702171 6.091451 2.812990 4.927284 4.326676 5.651491 5.129992 2.423473 7.149325 1.382014 0.000000 1.688723 2.605679 2.596752 2.604615 4.165538 6.569066 2.422897 5.078109 5.139232 5.820906 5.867468 2.785554 7.592979 2.419138 1.407807 0.000000 2.701432 3.415029 3.870996 2.997662 3.592771 5.907213 1.342291 4.143505 4.844661 4.914659 5.512544 2.354542 6.944489 2.769010 2.417299 1.410832 0.000000 7.573865 8.185797 8.395713 7.951316 2.110539 2.754730 3.707948 1.114908 2.723426 2.195154 3.320883 3.319037 4.124097 4.541914 5.706691 5.935239 5.031890 0.000000 6.317550 6.856958 7.342037 6.515406 2.156099 3.456300 2.373552 1.114671 3.438501 2.193767 3.923429 2.657248 4.642321 4.083327 4.943861 4.787159 3.636584 1.794181 0.000000 6.496308 6.969123 6.797224 7.490454 2.156063 3.451673 4.038283 3.439012 1.111429 3.924887 2.195975 2.656419 4.641223 2.521059 3.857303 4.912890 4.930259 3.730819 4.292809 0.000000 7.664299 8.239602 8.129495 8.439366 2.110590 2.733531 4.467606 2.715531 1.117039 3.300161 2.192142 3.319806 4.104099 3.827872 5.200102 5.997359 5.637417 2.493998 3.730979 1.791188 0.000000 6.821284 6.772061 7.854869 7.289234 2.823498 2.194618 3.336833 2.186948 3.372712 1.111564 2.794837 3.259697 2.757850 4.375402 5.282255 5.327805 4.433534 3.112598 2.501311 4.219520 4.036641 0.000000 8.235510 8.374227 9.275544 8.564262 3.450889 2.126227 4.409754 2.175882 3.893460 1.112221 3.417324 4.343012 2.674788 5.609459 6.651245 6.691971 5.650130 2.497759 2.534499 4.958109 4.086014 1.786295 0.000000 8.349047 8.436367 8.834482 9.297023 3.450740 2.126031 5.462511 3.900377 2.178434 3.417555 1.112215 4.331603 2.671680 4.598496 5.880236 6.761338 6.529643 4.113821 4.961186 2.530986 2.500440 3.805921 4.235962 0.000000 6.903690 6.817638 7.524258 7.829777 2.817609 2.193377 4.199118 3.368331 2.190783 2.791505 1.111148 3.244517 2.757966 3.551613 4.666969 5.378238 5.133220 4.046820 4.202945 2.518354 3.113852 2.663921 3.803787 1.787312 0.000000 8.796596 8.469369 9.657418 9.491140 4.590814 2.198443 5.728525 4.226042 4.227561 2.789944 2.791755 5.237588 1.100015 5.943595 6.961566 7.342025 6.746600 4.769449 4.923266 4.933775 4.756353 2.632091 3.101033 3.101922 2.635882 0.000000 9.853605 9.717945 10.575241 10.627505 4.899002 2.125347 6.619093 4.603203 4.097157 3.411857 2.696476 5.859337 1.102405 6.486801 7.692297 8.290465 7.764244 4.771552 5.535319 4.795542 4.261260 3.781331 3.664904 2.432636 3.096433 1.786352 0.000000 9.814334 9.696509 10.732508 10.367820 4.898382 2.123519 6.282701 4.099296 4.596515 2.696842 3.409736 5.862748 1.102837 6.811037 7.950660 8.267423 7.470925 4.276823 4.799493 5.530167 4.744150 3.095163 2.434918 3.661274 3.781046 1.785428 1.769363 0.000000 4.847735 5.392248 5.001084 5.976155 2.727154 4.798578 3.436285 4.201910 2.633560 4.848188 3.571995 2.188856 5.921260 1.087022 2.151113 3.410283 3.855737 4.765427 4.691212 1.844818 3.452143 4.791154 5.932316 4.090386 3.362474 5.942586 6.234142 6.824573 0.000000 2.861123 3.502932 2.624660 4.214920 4.608161 6.893479 3.910687 5.921200 5.000340 6.601326 5.783309 3.426122 7.901025 2.153167 1.097791 2.171833 3.416823 6.655903 6.009812 4.328705 5.851727 6.230308 7.636127 6.395355 5.274423 7.682165 8.346453 8.771717 2.487960 0.000000 2.891967 3.523952 4.231687 2.649466 4.443844 6.589154 2.077351 4.711391 5.785125 5.429220 6.377116 3.337306 7.555379 3.873766 3.431296 2.193860 1.105126 5.582721 3.986014 5.969443 6.531596 4.890007 6.003518 7.434454 5.996734 7.320280 8.455238 7.966597 4.960232 4.348275 0.000000 2.290616 0.965092 2.938964 2.647307 7.336103 9.176101 5.396723 8.050134 8.196463 8.381364 8.512817 5.989079 9.826141 5.546284 4.356326 3.484703 4.195286 9.050793 7.649655 7.932683 9.190091 7.552552 9.149479 9.354643 7.706534 9.239794 10.556986 10.482759 6.352246 4.380971 4.108777 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2026456 0.1721756 0.1686497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-14.01559 -14.01187 -10.00273 -9.96701 -9.95797 -9.94906 -9.94425 -9.94328 -9.94324 -9.93639 -9.93315 -9.92272 -7.94369 -5.96308 -5.96081 -5.95934 -1.11047 -0.97725 -0.94459 -0.92017 -0.87438 -0.84252 -0.78406 -0.73967 -0.71683 -0.69063 -0.64685 -0.61667 -0.60624 -0.58529 -0.57243 -0.54101 -0.53260 -0.49261 -0.48140 -0.46371 -0.44086 -0.43657 -0.43228 -0.42251 -0.41825 -0.40979 -0.40414 -0.39794 -0.37991 -0.37697 -0.37090 -0.36132 -0.35126 -0.34583 -0.33539 -0.32744 -0.31680 -0.30291 -0.30055 -0.28723 -0.28048 -0.26739 -0.26483 -0.24252 -0.22621 -0.20749 -0.18655</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.08110 -0.07583 -0.00939 0.02796 0.05452 0.05608 0.06896 0.07555 0.07744 0.08233 0.08911 0.09230 0.10262 0.10311 0.10782 0.10888 0.11578 0.13082 0.14103 0.14452 0.15409 0.15485 0.15681 0.16641 0.18104 0.18726 0.18877 0.19174 0.19723 0.20618 0.21619 0.23231 0.25204 0.25467 0.26618 0.27736 0.28446 0.29302 0.29811 0.30816 0.31548 0.31601 0.32419 0.32472 0.33513 0.35167 0.35497 0.35776 0.36274 0.37241 0.37511 0.38530 0.40504 0.41041 0.42754 0.43747 0.44267 0.45533 0.45983 0.47354 0.50348 0.52045 0.52553 0.54452 0.55451 0.55863 0.57666 0.58139 0.59624 0.59844 0.61574 0.63999 0.65299 0.66396 0.68211 0.69741 0.73034 0.74205 0.75117 0.76817 0.78515 0.79954 0.81235 0.83068 0.85281 0.85546 0.86332 0.88855 0.90905 0.91784 0.94478 0.95756 0.96574 0.98779 0.99763 1.00523 1.01689 1.02474 1.03524 1.04523 1.07020 1.08236 1.11005 1.12468 1.14282 1.14754 1.20260 1.21350 1.21838 1.26277 1.30528 1.37260 1.38397 1.43903 1.47605 1.49977 1.51952 1.55601 1.69502 5.00024 5.07664 5.16450 7.35685 22.30315 22.47676 22.50579 22.55240 22.55286 22.57005 22.60503 22.62837 22.64420 22.74011 31.49274 31.50938 31.55835 41.42110 41.52797 41.54788 191.61825</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="208">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-88.34191 -18.77637 -18.75539 -18.75283 -14.05321 -14.01559 -14.01187 -10.00273 -9.96701 -9.95797 -9.94906 -9.94425 -9.94328 -9.94324 -9.93639 -9.93315 -9.92272 -7.94369 -5.96308 -5.96081 -5.95934 -1.11047 -0.97725 -0.94459 -0.92017 -0.87438 -0.84252 -0.78406 -0.73967 -0.71683 -0.69063 -0.64685 -0.61667 -0.60624 -0.58529 -0.57243 -0.54101 -0.53260 -0.49261 -0.48140 -0.46371 -0.44086 -0.43657 -0.43228 -0.42251 -0.41825 -0.40979 -0.40414 -0.39794 -0.37991 -0.37697 -0.37090 -0.36132 -0.35126 -0.34583 -0.33539 -0.32744 -0.31680 -0.30291 -0.30055 -0.28723 -0.28048 -0.26739 -0.26483 -0.24252 -0.22621 -0.20749 -0.18655 -0.08110 -0.07583 -0.00939 0.02796 0.05452 0.05608 0.06896 0.07555 0.07744 0.08233 0.08911 0.09230 0.10262 0.10311 0.10782 0.10888 0.11578 0.13082 0.14103 0.14452 0.15409 0.15485 0.15681 0.16641 0.18104 0.18726 0.18877 0.19174 0.19723 0.20618 0.21619 0.23231 0.25204 0.25467 0.26618 0.27736 0.28446 0.29302 0.29811 0.30816 0.31548 0.31601 0.32419 0.32472 0.33513 0.35167 0.35497 0.35776 0.36274 0.37241 0.37511 0.38530 0.40504 0.41041 0.42754 0.43747 0.44267 0.45533 0.45983 0.47354 0.50348 0.52045 0.52553 0.54452 0.55451 0.55863 0.57666 0.58139 0.59624 0.59844 0.61574 0.63999 0.65299 0.66396 0.68211 0.69741 0.73034 0.74205 0.75117 0.76817 0.78515 0.79954 0.81235 0.83068 0.85281 0.85546 0.86332 0.88855 0.90905 0.91784 0.94478 0.95756 0.96574 0.98779 0.99763 1.00523 1.01689 1.02474 1.03524 1.04523 1.07020 1.08236 1.11005 1.12468 1.14282 1.14754 1.20260 1.21350 1.21838 1.26277 1.30528 1.37260 1.38397 1.43903 1.47605 1.49977 1.51952 1.55601 1.69502 5.00024 5.07664 5.16450 7.35685 22.30315 22.47676 22.50579 22.55240 22.55286 22.57005 22.60503 22.62837 22.64420 22.74011 31.49274 31.50938 31.55835 41.42110 41.52797 41.54788 191.61825</array>
                     <matrix cols="208"
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                            size="208">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">0.74091 1.22756 0.97481 1.00623 1.17436 0.31823 1.80134 1.80121 1.79693 0.20760 0.20688 0.20917 0.77015 0.76795 0.70886 0.46777 0.21266 0.46620 1.13234 0.85949 0.93757 0.93245 1.16835 1.30949 0.98224 0.46402 0.55182 0.29612 1.13253 0.85903 0.96001 1.01115 1.17269 1.05194 1.18932 0.40489 0.32741 0.42618 1.13252 0.85905 0.95782 1.01252 1.20186 0.99808 1.21593 0.42812 0.29253 0.45456 1.15923 0.83099 0.82227 0.73988 0.95616 0.94958 1.15333 0.06873 0.06348 0.37535 1.15954 0.83075 0.84293 0.76434 0.97097 0.88471 1.11339 0.14088 0.04624 0.31467 1.15971 0.83035 0.88247 0.74727 0.98067 1.07801 0.88115 0.02586 0.20595 0.26422 1.17431 0.81418 0.73091 0.65896 0.88987 0.83089 0.91301 0.11369 0.13769 0.14002 1.17432 0.81415 0.73068 0.66200 0.87845 0.83236 0.92104 0.11198 0.11784 0.16179 1.17435 0.81420 0.73305 0.62209 0.87729 0.84500 0.90469 0.15093 0.11383 0.14352 1.17435 0.81420 0.73281 0.62010 0.88330 0.84219 0.90110 0.14570 0.11545 0.13205 1.17443 0.81413 0.77798 0.28552 0.85716 0.90722 0.77811 -0.04634 0.06193 0.15403 1.17428 0.81430 0.73544 0.68392 0.87540 0.95236 0.85478 0.15845 0.22821 0.14567 1.17427 0.81413 0.74873 0.48826 0.91120 0.91958 0.82628 0.02605 0.11566 0.23693 1.17440 0.81400 0.75788 0.53338 0.92490 0.94163 0.74274 0.00074 0.10939 0.17056 1.17406 0.81400 0.74363 0.52589 0.86125 0.95251 0.91739 -0.08367 -0.06521 0.20793 1.17442 0.81403 0.76679 0.54126 0.86785 0.96582 0.74692 0.15784 0.17990 0.19325 0.50864 0.26447 0.50084 0.23650 0.51359 0.28401 0.50690 0.25110 0.51179 0.27151 0.51148 0.26695 0.51149 0.26697 0.51205 0.28182 0.51512 0.28124 0.51356 0.25853 0.51317 0.25662 0.51743 0.25713 0.50715 0.21437 0.50711 0.21078 0.47955 0.12233</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.2820 1.5547 -0.5880</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4692</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.4178 -106.3401 -105.3355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2972 -2.4837 3.1533</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.0533 5.0243 6.0290 -2.2972 -2.4837 3.1533</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-152.9606 4.2783 28.2078 -43.4964 -6.6221 -46.3947 16.6756 -7.2802 21.6472 2.3831</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7352.5789 -713.0428 -611.1632 -47.8595 234.7723 2.1837 -12.4817 202.0758 -8.1984 -1331.2106 -1077.0747 -239.0285 8.9939 107.9245 -23.7159</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.118796"
                                 y3="-0.084313"
                                 z3="-0.514833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.963451"
                                 y3="0.123874"
                                 z3="-2.366483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.882699"
                                 y3="1.219585"
                                 z3="0.073978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.693413"
                                 y3="-1.572001"
                                 z3="-0.229792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.742096"
                                 y3="0.027608"
                                 z3="0.699199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.52992"
                                 y3="-0.03708"
                                 z3="-0.023109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.219619"
                                 y3="-1.135115"
                                 z3="0.14827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.492315"
                                 y3="-1.250866"
                                 z3="0.712547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.603948"
                                 y3="1.202418"
                                 z3="0.935991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.651799"
                                 y3="-1.200437"
                                 z3="-0.29979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.763621"
                                 y3="1.226975"
                                 z3="-0.084475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.387273"
                                 y3="0.076686"
                                 z3="0.437872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.731546"
                                 y3="-0.013106"
                                 z3="-0.879641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.376589"
                                 y3="1.2991"
                                 z3="0.471322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.742363"
                                 y3="1.257751"
                                 z3="0.174114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.319168"
                                 y3="0.006668"
                                 z3="-0.133901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.541556"
                                 y3="-1.166181"
                                 z3="-0.130559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.906894"
                                 y3="-1.404867"
                                 z3="1.728468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.789929"
                                 y3="-2.062369"
                                 z3="0.474379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.030199"
                                 y3="2.137395"
                                 z3="0.859836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.02938"
                                 y3="1.135794"
                                 z3="1.95703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.231565"
                                 y3="-1.165934"
                                 z3="-1.337423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.250306"
                                 y3="-2.125399"
                                 z3="-0.207033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.440179"
                                 y3="2.06644"
                                 z3="0.162181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.342649"
                                 y3="1.413486"
                                 z3="-1.106769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.498026"
                                 y3="0.095545"
                                 z3="-1.968364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.383275"
                                 y3="0.828032"
                                 z3="-0.582972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.300628"
                                 y3="-0.94974"
                                 z3="-0.7436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.08022"
                                 y3="2.255641"
                                 z3="0.731355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.357281"
                                 y3="2.16286"
                                 z3="0.196712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.983932"
                                 y3="-2.144425"
                                 z3="-0.34545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.888003"
                                 y3="0.067072"
                                 z3="-2.747761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.869781 0.000000 1.621851 2.828684 0.000000 1.620076 2.823878 2.814438 0.000000 5.986356 6.477727 6.760150 6.696085 0.000000 8.662812 8.812188 9.496632 9.352463 2.880603 0.000000 4.092367 4.682447 5.224409 4.510946 2.346012 4.877824 0.000000 6.824521 7.283354 7.803956 7.254366 1.482397 2.483203 2.772434 0.000000 6.996846 7.429692 7.536129 7.893537 1.476156 2.483062 3.749279 2.465966 0.000000 7.853288 8.001066 8.878844 8.353773 2.480532 1.483593 3.897807 1.540056 2.898079 0.000000 8.002324 8.132161 8.647775 8.909367 2.477739 1.479465 4.636792 2.896750 1.544926 2.439508 0.000000 4.608495 5.176431 5.404742 5.383058 1.380669 4.169769 1.385875 2.503806 2.535556 3.582223 3.604960 0.000000 9.857353 9.809304 10.728053 10.560883 4.290700 1.475848 6.142628 3.815722 3.815219 2.464008 2.458215 5.505013 0.000000 4.109799 4.722274 4.524293 5.231611 2.481421 5.109175 2.460569 3.845923 3.018090 4.803146 4.177973 1.441839 6.391894 0.000000 2.814821 3.559992 3.142164 4.108446 3.732348 6.407575 2.836410 4.951319 4.412928 5.946786 5.512139 2.449455 7.654071 1.398349 0.000000 1.841752 2.775217 2.843603 2.852794 4.145884 6.850123 2.406531 5.044624 5.177987 6.094019 6.204185 2.767065 8.085204 2.410453 1.411660 0.000000 2.821395 3.539657 4.110590 3.179424 3.591101 6.176507 1.351380 4.121907 4.892136 5.196225 5.820157 2.363941 7.401941 2.792314 2.451244 1.407219 0.000000 7.492435 8.142930 8.384679 7.850311 2.113796 2.751923 3.513527 1.108011 2.741848 2.170370 3.308676 3.195173 4.088753 4.435438 5.578632 5.724733 4.827179 0.000000 6.309063 6.778756 7.446846 6.539881 2.102578 3.443376 2.237059 1.099367 3.396255 2.192903 3.876540 2.558190 4.644265 3.999161 4.856999 4.640646 3.502556 1.803513 0.000000 6.681006 7.098397 7.017699 7.755893 2.135418 3.428781 4.034517 3.422799 1.099623 3.887859 2.173784 2.669041 4.620650 2.578044 3.933982 4.944138 4.965071 3.751098 4.224255 0.000000 7.661279 8.283504 8.133505 8.470884 2.113602 2.747399 4.357136 2.744689 1.108130 3.307358 2.171443 3.226496 4.082692 3.719493 5.095409 5.852681 5.527258 2.553860 3.736675 1.790364 0.000000 7.474916 7.381790 8.574616 8.012304 2.791216 2.165053 3.757513 2.180844 3.342366 1.120031 2.752994 3.575721 2.790786 4.729348 5.735761 5.799491 4.923333 3.092279 2.482848 4.145264 4.023959 0.000000 8.619897 8.785684 9.730347 8.960852 3.427507 2.114967 4.592072 2.168171 3.884760 1.105607 3.389734 4.493117 2.666132 5.796164 6.892246 6.907173 5.871253 2.463755 2.553771 4.923260 4.099903 1.798940 0.000000 8.850996 8.988253 9.361676 9.839431 3.424160 2.113571 5.653659 3.886077 2.171879 3.392263 1.106015 4.523403 2.660364 4.887293 6.235218 7.072417 6.805636 4.105385 4.916132 2.509932 2.465347 3.762686 4.212349 0.000000 7.633279 7.525229 8.311926 8.617454 2.782795 2.165196 4.556341 3.336427 2.182452 2.753068 1.121199 3.592659 2.791699 4.041805 5.246166 5.914539 5.609200 4.021388 4.122201 2.472671 3.092266 2.592094 3.762588 1.800321 0.000000 9.727711 9.469892 10.639270 10.472286 4.607332 2.176886 6.219817 4.246693 4.246897 2.805755 2.799523 5.648905 1.118773 6.473926 7.639644 8.030048 7.384118 4.757286 4.936959 4.918708 4.752372 2.669506 3.097044 3.089124 2.669263 0.000000 10.541845 10.522903 11.291902 11.339220 4.881104 2.120564 6.927255 4.597799 4.090321 3.414065 2.696338 6.128514 1.104660 6.857784 8.172137 8.752646 8.184406 4.734323 5.529126 4.769213 4.218404 3.805045 3.662463 2.421679 3.140466 1.799864 0.000000 10.457806 10.446900 11.421086 11.023618 4.880276 2.118363 6.583572 4.088311 4.595460 2.697427 3.407190 6.116960 1.104375 7.149724 8.390764 8.694097 7.869087 4.223233 4.802897 5.507992 4.726935 3.133451 2.423613 3.657739 3.803468 1.799121 1.786926 0.000000 4.965894 5.521984 5.112350 6.193724 2.779748 5.062175 3.453565 4.256071 2.742327 5.075817 3.910393 2.219967 6.299207 1.091450 2.151304 3.400530 3.883545 4.731134 4.651274 1.957781 3.384358 5.090972 6.120759 4.401022 3.838146 6.427061 6.595000 7.151464 0.000000 2.942622 3.647906 2.698623 4.425902 4.649375 7.233367 3.930469 5.952998 5.107129 6.904153 6.198418 3.455844 8.445265 2.178218 1.094467 2.181725 3.443114 6.541138 5.926973 4.437382 5.759314 6.683535 7.887482 6.798231 5.894898 8.406378 8.876203 9.248344 2.497171 0.000000 2.971598 3.626052 4.460419 2.771702 4.437601 6.853836 2.091714 4.685573 5.821691 5.714426 6.668494 3.342086 8.022250 3.886969 3.450087 2.187312 1.094913 5.363605 3.862756 5.991656 6.418298 5.398413 6.235803 7.697939 6.450644 7.976905 8.882683 8.379722 4.978033 4.357297 0.000000 2.366551 1.001696 3.048037 3.010746 7.472704 9.804685 5.623705 8.257105 8.425459 8.973704 9.126284 6.162539 10.782909 5.677433 4.455348 3.665356 4.423728 9.108438 7.714369 8.072330 9.271579 8.332871 9.735035 9.973977 8.499960 10.415271 11.502481 11.412101 6.448048 4.412121 4.369834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2862491 0.1563663 0.1510008</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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9316 NPrTT= 46761 LenC2= 7949 LenP2D= 25651.</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= 208 RedAO= T EigKep= 1.25D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 197 197 198 198 198 MxSgAt= 32 MxSgA2= 32.</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">-1176.16943405625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.20898421150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039550155243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.58268682972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373702618220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.57350763031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009179199408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.69575202466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.122244394356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71443155069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018679526023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71723335964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002801808950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71763966887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406309238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71765998408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020315201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71766282831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002844233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755906110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000103767207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755942882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000367716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755935132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755956978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755958567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755958664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755958675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755958678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.71755958673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-1176.71755959</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">1.173568310347e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.520548380511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.791497721552e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   939524096 MDV=   703135479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135479 LenY=   703091774</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=  21736 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">-2.86494285e+00 6.11654581e-01 -2.31350304e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082760553 0.006810446 -0.055900966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040616509 0.019477448 -0.046433630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095062457 0.154762865 0.067013108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.074478748 -0.175677921 0.025453659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004864130 0.000889381 -0.012730975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006752401 0.002046127 -0.016154562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010552436 0.005793810 0.005257278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004873904 -0.010130711 0.008376742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001610417 0.003064786 0.011249127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008409785 -0.000151747 0.008938765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010033526 -0.002197251 0.009097249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003601947 -0.012131950 0.005007062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007567813 -0.001267248 0.014876180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007968460 -0.000501012 0.001780969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010578983 0.012899726 -0.003213658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064912054 -0.001800208 0.019836830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004919493 -0.009932893 -0.005151381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222688 0.002225677 -0.006041367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232715 0.010775700 -0.000985000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004785496 -0.006635755 -0.000330092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001662300 0.000305647 -0.007410157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002376333 0.003006312 -0.002615114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001821072 0.003144454 0.000930626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001933667 -0.002817506 0.000411416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003217329 -0.002189628 -0.003790110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006882843 0.000656410 -0.007392706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000285311 0.002202231 -0.000202072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000068312 -0.001861556 -0.000442507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002699992 0.003377234 0.000116187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000184961 -0.001540450 0.000117935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000984757 0.005819083 0.001018407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022395620 -0.008421500 -0.010687242</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.175677921</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031768011</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">-1176.79773183719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775055302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018715820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79774461239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005940629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775083242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006220033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775102585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775105280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775105567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775105579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775105584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79775105585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1176.79775106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.172143894280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.430010174137e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.747500865447e+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=240953178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150902 IEndB=      150902 NGot=   939524096 MDV=   703135479</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135479 LenY=   703091774</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=  21736 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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-88.315079 -18.794078 -18.777654 -18.777373 -14.052262 -14.017160 -14.008105 -10.005865 -9.968192 -9.960238 -9.957214 -9.951680 -9.942609 -9.939429 -9.937375 -9.936024 -9.925414 -7.905480 -5.925034 -5.923974 -5.922850 -0.995629 -0.921348 -0.908972 -0.892762 -0.875723 -0.846417 -0.768235 -0.732854 -0.719061 -0.686145 -0.645913 -0.619077 -0.607506 -0.585981 -0.567090 -0.533405 -0.502757 -0.484214 -0.479719 -0.466293 -0.443262 -0.435340 -0.432624 -0.425892 -0.421159 -0.413157 -0.406238 -0.394765 -0.381469 -0.377606 -0.374585 -0.359676 -0.352555 -0.346358 -0.334029 -0.328129 -0.321600 -0.298217 -0.281255 -0.276229 -0.268337 -0.260965 -0.251618 -0.239402 -0.227444 -0.203470 -0.181709 -0.114433 -0.079736 -0.076551 -0.029114 0.006591 0.014726 0.055377 0.056752 0.061668 0.069678 0.072769 0.087035 0.091462 0.104164 0.106545 0.112764 0.116626 0.129803 0.141248 0.145464 0.150889 0.155109 0.158253 0.166210 0.178330 0.182140 0.186511 0.190171 0.192624 0.205958 0.212913 0.228677 0.247839 0.252493 0.259850 0.264593 0.279309 0.286995 0.296476 0.302212 0.309700 0.316517 0.324167 0.328212 0.336147 0.342992 0.354621 0.356058 0.366178 0.373797 0.378960 0.382016 0.392880 0.415409 0.429968 0.435835 0.439281 0.443958 0.448808 0.473288 0.498663 0.509721 0.521221 0.536973 0.542114 0.554908 0.566908 0.585646 0.597177 0.597542 0.612089 0.635191 0.648220 0.666004 0.678229 0.698932 0.723293 0.738202 0.746514 0.768972 0.795182 0.802515 0.809898 0.818035 0.835234 0.860697 0.865778 0.874317 0.889954 0.915439 0.924840 0.942709 0.952383 0.972603 0.981276 0.989904 0.997249 1.018147 1.026198 1.047465 1.061516 1.089837 1.097983 1.133288 1.136762 1.166576 1.189261 1.202249 1.209507 1.259914 1.301237 1.305746 1.370885 1.390848 1.417525 1.477582 1.488061 1.540099 1.599599 5.016253 5.052315 5.082073 7.319942 22.286391 22.476128 22.488142 22.544353 22.552467 22.564628 22.603849 22.617343 22.650877 22.721232 31.484201 31.508303 31.556152 41.360845 41.411979 41.455312 191.554678</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">121.098400 29.119512 29.118516 29.118572 22.046142 22.045640 22.049624 15.957641 15.954790 15.952095 15.957280 15.954786 15.957899 15.956969 15.954575 15.957863 15.957559 18.408148 17.470927 17.476944 17.476938 2.578003 1.808723 2.772562 2.865884 1.760112 1.868141 1.815984 1.740371 1.486678 1.833475 2.094195 1.486811 1.905271 1.622994 1.727338 1.377381 1.311979 1.767272 1.460318 2.292815 1.162608 1.188296 1.273452 1.516221 1.258907 1.176533 2.475931 1.604713 1.115472 1.164504 1.548840 2.205704 1.120528 1.270018 1.272821 1.320619 1.411182 1.354136 1.602417 1.887399 2.251048 2.204313 2.333459 2.473630 1.954148 1.702867 1.655052 3.326912 1.656137 2.313519 2.610587 2.815605 2.988842 1.471954 1.436264 1.378986 1.785351 1.515985 1.461334 1.273307 1.371117 1.346066 1.343798 1.302037 1.385374 1.397030 1.476366 1.266455 1.460551 1.277661 1.357546 1.439568 1.135037 1.456609 1.306320 1.136602 1.232856 1.454285 1.467938 1.291221 1.543832 1.612765 2.061639 1.410694 1.738472 1.935561 1.488092 1.586597 1.832972 1.477940 1.770351 1.945776 1.801902 2.093598 2.005798 2.014387 2.397264 2.161542 2.007720 1.811131 2.447972 2.287047 2.386092 2.395586 1.871255 2.007855 2.319590 2.538703 2.159170 2.438042 2.398855 2.147518 2.294620 2.950811 2.890202 2.324359 2.606832 2.507998 2.224969 2.090573 2.296422 2.455790 2.364235 2.743763 2.590124 2.469839 2.469727 2.658051 2.692596 2.748471 2.508624 2.644911 2.644548 2.580797 2.947748 2.810554 2.861639 2.892868 3.176305 2.920657 2.974139 2.749099 2.807113 2.937796 2.585399 2.867197 2.685643 2.901185 2.667375 2.818606 2.681736 2.599053 2.667097 3.009793 2.577399 2.701451 2.811166 4.222134 3.184762 4.357532 3.748764 3.487597 3.927905 2.943546 4.335997 4.774870 13.804598 13.878551 13.877414 29.722283 57.406420 57.401721 57.408536 57.397538 57.412469 57.396495 57.381300 57.395355 57.389855 57.388642 80.069723 80.072969 80.070996 105.861178 105.856218 105.853057 495.333300</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.172143894280D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4076.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T15:46:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.141170 -0.633906 -0.535150 -0.552995 -0.118997 -0.068428 -0.055651 -0.403523 -0.404613 -0.378953 -0.361247 0.235829 -0.622805 -0.261081 -0.169617 -0.047766 -0.408073 0.226885 0.262665 0.202399 0.241998 0.216701 0.221576 0.221540 0.206129 0.203645 0.227906 0.230218 0.225445 0.278472 0.282109 0.398118</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="63">-14.01716 -14.00811 -10.00586 -9.96819 -9.96024 -9.95721 -9.95168 -9.94261 -9.93943 -9.93737 -9.93602 -9.92541 -7.90548 -5.92503 -5.92397 -5.92285 -0.99563 -0.92135 -0.90897 -0.89276 -0.87572 -0.84642 -0.76823 -0.73285 -0.71906 -0.68615 -0.64591 -0.61908 -0.60751 -0.58598 -0.56709 -0.53340 -0.50276 -0.48421 -0.47972 -0.46629 -0.44326 -0.43534 -0.43262 -0.42589 -0.42116 -0.41316 -0.40624 -0.39476 -0.38147 -0.37761 -0.37458 -0.35968 -0.35256 -0.34636 -0.33403 -0.32813 -0.32160 -0.29822 -0.28126 -0.27623 -0.26834 -0.26097 -0.25162 -0.23940 -0.22744 -0.20347 -0.18171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.11443 -0.07974 -0.07655 -0.02911 0.00659 0.01473 0.05538 0.05675 0.06167 0.06968 0.07277 0.08704 0.09146 0.10416 0.10654 0.11276 0.11663 0.12980 0.14125 0.14546 0.15089 0.15511 0.15825 0.16621 0.17833 0.18214 0.18651 0.19017 0.19262 0.20596 0.21291 0.22868 0.24784 0.25249 0.25985 0.26459 0.27931 0.28699 0.29648 0.30221 0.30970 0.31652 0.32417 0.32821 0.33615 0.34299 0.35462 0.35606 0.36618 0.37380 0.37896 0.38202 0.39288 0.41541 0.42997 0.43584 0.43928 0.44396 0.44881 0.47329 0.49866 0.50972 0.52122 0.53697 0.54211 0.55491 0.56691 0.58565 0.59718 0.59754 0.61209 0.63519 0.64822 0.66600 0.67823 0.69893 0.72329 0.73820 0.74651 0.76897 0.79518 0.80251 0.80990 0.81804 0.83523 0.86070 0.86578 0.87432 0.88995 0.91544 0.92484 0.94271 0.95238 0.97260 0.98128 0.98990 0.99725 1.01815 1.02620 1.04746 1.06152 1.08984 1.09798 1.13329 1.13676 1.16658 1.18926 1.20225 1.20951 1.25991 1.30124 1.30575 1.37089 1.39085 1.41753 1.47758 1.48806 1.54010 1.59960 5.01625 5.05232 5.08207 7.31994 22.28639 22.47613 22.48814 22.54435 22.55247 22.56463 22.60385 22.61734 22.65088 22.72123 31.48420 31.50830 31.55615 41.36085 41.41198 41.45531 191.55468</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="208">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="208">0.74107 1.22733 0.97814 1.00471 1.16285 0.54899 1.79804 1.79663 1.79522 0.20875 0.20765 0.21046 0.71545 0.71057 0.66060 0.48287 0.26024 0.50769 1.13266 0.85919 0.96515 0.95963 1.07557 1.32711 0.93147 0.39650 0.57933 0.34561 1.13288 0.85887 0.98319 1.01306 1.16679 0.95359 1.13561 0.46145 0.35672 0.45101 1.13289 0.85886 0.98364 1.01365 1.20626 0.86739 1.18201 0.47876 0.31029 0.47452 1.15914 0.83112 0.81535 0.70970 0.95561 0.95867 1.17152 0.07382 0.07483 0.39093 1.15940 0.83092 0.83344 0.73145 0.92875 0.89696 1.18541 0.07658 0.03838 0.38100 1.15969 0.83038 0.88134 0.74551 0.98464 1.07227 0.88553 0.04462 0.19899 0.28969 1.17428 0.81417 0.73215 0.64874 0.89787 0.82274 0.92794 0.08746 0.12133 0.16143 1.17429 0.81416 0.73208 0.64535 0.87320 0.84214 0.92983 0.07643 0.11311 0.17298 1.17434 0.81421 0.73281 0.62229 0.86920 0.85541 0.90731 0.10556 0.11890 0.17369 1.17434 0.81421 0.73265 0.62186 0.87879 0.84241 0.90976 0.11042 0.10525 0.16863 1.17442 0.81420 0.77732 0.26508 0.85495 0.90390 0.78664 -0.04744 0.03659 0.17285 1.17429 0.81433 0.73486 0.68557 0.83772 0.95242 0.88721 0.12231 0.22824 0.17635 1.17430 0.81417 0.74835 0.50223 0.90452 0.91473 0.82058 0.02910 0.12865 0.24974 1.17442 0.81404 0.75957 0.53254 0.92743 0.93768 0.73789 -0.00098 0.09383 0.18519 1.17432 0.81398 0.74480 0.57685 0.77817 0.94438 0.89578 -0.08254 -0.07096 0.24600 1.17442 0.81406 0.76858 0.52674 0.86769 0.96993 0.74594 0.14710 0.17330 0.19128 0.51143 0.26556 0.50476 0.21859 0.51717 0.27961 0.51044 0.25432 0.50921 0.29086 0.51415 0.26421 0.51419 0.26558 0.50871 0.29886 0.50879 0.29765 0.51274 0.26176 0.51261 0.25927 0.51489 0.25576 0.50669 0.20822 0.51031 0.20205 0.47524 0.14648</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.982746 -0.572238 -0.513180 -0.508262 -0.140678 -0.062284 -0.092653 -0.388097 -0.373580 -0.373714 -0.358329 0.261482 -0.613303 -0.286380 -0.161604 -0.020785 -0.379045 0.223012 0.276650 0.203219 0.235240 0.199925 0.221640 0.220230 0.192428 0.193565 0.225508 0.228127 0.229348 0.285092 0.287637 0.378281</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">-2.98758736e+00 8.07898391e-01 -2.44366623e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-7.5937 2.0535 -0.6211</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8909</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.1671 -106.7447 -108.4548</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1233 -4.9800 1.9990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.3783 5.0442 3.3341 -0.1233 -4.9800 1.9990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-200.2095 11.0048 32.9118 -53.6550 6.0832 -66.5706 6.2006 -1.6884 17.8694 -3.1915</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8089.2818 -741.0488 -492.0777 25.2799 -4.5052 41.9376 -22.2477 160.1826 -34.0077 -1507.5372 -1249.0717 -221.1443 -10.0316 73.5566 1.2104</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1176.7977511</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.326E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.332E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.229054,3.7502412,2.4788128,-0.091686,-3.7025143,1.4861984</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N3O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9875874 0.8078984 -0.2443666</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.11879589"
                        y3="-0.08431348"
                        z3="-0.51483319">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000043813 0.000020432 0.000064695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000002672 0.000029304 -0.000023963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015487 -0.000036059 -0.000010026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003767 0.000015121 0.000014357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003757 0.000000183 -0.000008444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009146 -0.000002163 0.000016612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008645 0.000003697 0.000008474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002693 0.000010611 -0.000004240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000923 -0.000003957 -0.000010675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017996 -0.000015058 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008095 0.000013374 -0.000011055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006788 0.000007657 0.000012059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009222 -0.000006099 -0.000027737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012809 0.000004265 -0.000006472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015193 -0.000007714 -0.000006982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000035610 0.000004039 -0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002127 -0.000003241 0.000013007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000256 0.000002602 0.000003876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003916 -0.000003225 0.000008750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000903 0.000007874 -0.000010038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004157 0.000008729 -0.000006726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000380 -0.000006090 0.000004775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000400 -0.000003691 0.000003809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004840 -0.000001201 -0.000013105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001659 -0.000007099 -0.000002677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001412 -0.000011016 -0.000002401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001068 -0.000007660 -0.000009695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001924 -0.000005411 -0.000003296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003378 0.000004011 -0.000006353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006705 0.000006916 -0.000002354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000003390 0.000000393 0.000015209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005065 -0.000019524 0.000007423</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.96345112"
                        y3="0.12387413"
                        z3="-2.36648291"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.88269884"
                        y3="1.21958549"
                        z3="0.07397839"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.6934133"
                        y3="-1.57200088"
                        z3="-0.22979208"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.74209636"
                        y3="0.02760766"
                        z3="0.69919854"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.52991981"
                        y3="-0.03708031"
                        z3="-0.02310949"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.21961882"
                        y3="-1.13511457"
                        z3="0.14826975"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49231498"
                        y3="-1.2508656"
                        z3="0.71254661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60394769"
                        y3="1.20241799"
                        z3="0.93599118"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65179923"
                        y3="-1.20043744"
                        z3="-0.2997899"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.76362106"
                        y3="1.22697535"
                        z3="-0.08447492"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38727273"
                        y3="0.07668624"
                        z3="0.43787247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.73154648"
                        y3="-0.01310557"
                        z3="-0.87964141"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.37658935"
                        y3="1.29909976"
                        z3="0.47132199"/>
                  <atom elementType="C"
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                        x3="1.7423629"
                        y3="1.25775072"
                        z3="0.17411395"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31916758"
                        y3="0.0066679"
                        z3="-0.13390066"/>
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                        id="a17"
                        x3="1.54155617"
                        y3="-1.16618129"
                        z3="-0.13055907"/>
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                        id="a18"
                        x3="-2.90689386"
                        y3="-1.4048668"
                        z3="1.72846825"/>
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                        id="a19"
                        x3="-1.78992912"
                        y3="-2.06236913"
                        z3="0.47437886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.03019893"
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                        z3="0.85983555"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.02938028"
                        y3="1.13579383"
                        z3="1.95702955"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.23156516"
                        y3="-1.16593409"
                        z3="-1.3374231"/>
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                        id="a23"
                        x3="-4.25030567"
                        y3="-2.12539858"
                        z3="-0.20703336"/>
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                        x3="-4.44017855"
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                        z3="0.16218142"/>
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                        id="a25"
                        x3="-3.34264888"
                        y3="1.41348632"
                        z3="-1.10676859"/>
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                        x3="-5.49802586"
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                        z3="-1.96836353"/>
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                        x3="-6.38327478"
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                        z3="-0.582972"/>
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                        x3="-6.30062832"
                        y3="-0.94973982"
                        z3="-0.74359986"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.0802201"
                        y3="2.2556406"
                        z3="0.73135523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.35728091"
                        y3="2.16286022"
                        z3="0.19671238"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98393205"
                        y3="-2.14442475"
                        z3="-0.34544968"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.88800291"
                        y3="0.06707178"
                        z3="-2.74776137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15N3O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.1188"
                        y3="-0.08431"
                        z3="-0.51483"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.96345"
                        y3="0.12387"
                        z3="-2.36648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.8827"
                        y3="1.21959"
                        z3="0.07398"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.69341"
                        y3="-1.5720"
                        z3="-0.22979"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.7421"
                        y3="0.02761"
                        z3="0.6992"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.52992"
                        y3="-0.03708"
                        z3="-0.02311"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.21962"
                        y3="-1.13512"
                        z3="0.14827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49232"
                        y3="-1.25087"
                        z3="0.71255"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60395"
                        y3="1.20242"
                        z3="0.93599"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.6518"
                        y3="-1.20044"
                        z3="-0.29979"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.76362"
                        y3="1.22698"
                        z3="-0.08448"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.38727"
                        y3="0.07669"
                        z3="0.43787"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.73155"
                        y3="-0.01311"
                        z3="-0.87964"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.37659"
                        y3="1.2991"
                        z3="0.47132"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.74236"
                        y3="1.25775"
                        z3="0.17411"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31917"
                        y3="0.00667"
                        z3="-0.1339"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.54156"
                        y3="-1.16618"
                        z3="-0.13056"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.90689"
                        y3="-1.40487"
                        z3="1.72847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.78993"
                        y3="-2.06237"
                        z3="0.47438"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.0302"
                        y3="2.1374"
                        z3="0.85984"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.02938"
                        y3="1.13579"
                        z3="1.95703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.23157"
                        y3="-1.16593"
                        z3="-1.33742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.25031"
                        y3="-2.1254"
                        z3="-0.20703"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.44018"
                        y3="2.06644"
                        z3="0.16218"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.34265"
                        y3="1.41349"
                        z3="-1.10677"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.49803"
                        y3="0.09555"
                        z3="-1.96836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.38328"
                        y3="0.82803"
                        z3="-0.58297"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.30063"
                        y3="-0.94974"
                        z3="-0.7436"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08022"
                        y3="2.25564"
                        z3="0.73136"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.35728"
                        y3="2.16286"
                        z3="0.19671"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98393"
                        y3="-2.14443"
                        z3="-0.34545"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.8880"
                        y3="0.06707"
                        z3="-2.74776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C10H15N3O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">242.19029999999987</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/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/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-23411.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=000217030-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">000217030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 15.9949146 15.9949146 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 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="32">0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.000582 0.000087 0.083738 0.030177</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.185725e-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">1333.5676645138</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="4.118796"
                                 y3="-0.084313"
                                 z3="-0.514833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.963451"
                                 y3="0.123874"
                                 z3="-2.366483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.882699"
                                 y3="1.219585"
                                 z3="0.073978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.693413"
                                 y3="-1.572001"
                                 z3="-0.229792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.742096"
                                 y3="0.027608"
                                 z3="0.699199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.52992"
                                 y3="-0.03708"
                                 z3="-0.023109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.219619"
                                 y3="-1.135115"
                                 z3="0.14827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.492315"
                                 y3="-1.250866"
                                 z3="0.712547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.603948"
                                 y3="1.202418"
                                 z3="0.935991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.651799"
                                 y3="-1.200437"
                                 z3="-0.29979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.763621"
                                 y3="1.226975"
                                 z3="-0.084475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.387273"
                                 y3="0.076686"
                                 z3="0.437872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.731546"
                                 y3="-0.013106"
                                 z3="-0.879641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.376589"
                                 y3="1.2991"
                                 z3="0.471322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.742363"
                                 y3="1.257751"
                                 z3="0.174114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.319168"
                                 y3="0.006668"
                                 z3="-0.133901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.541556"
                                 y3="-1.166181"
                                 z3="-0.130559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.906894"
                                 y3="-1.404867"
                                 z3="1.728468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.789929"
                                 y3="-2.062369"
                                 z3="0.474379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.030199"
                                 y3="2.137395"
                                 z3="0.859836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.02938"
                                 y3="1.135794"
                                 z3="1.95703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.231565"
                                 y3="-1.165934"
                                 z3="-1.337423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.250306"
                                 y3="-2.125399"
                                 z3="-0.207033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.440179"
                                 y3="2.06644"
                                 z3="0.162181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.342649"
                                 y3="1.413486"
                                 z3="-1.106769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.498026"
                                 y3="0.095545"
                                 z3="-1.968364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.383275"
                                 y3="0.828032"
                                 z3="-0.582972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.300628"
                                 y3="-0.94974"
                                 z3="-0.7436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.08022"
                                 y3="2.255641"
                                 z3="0.731355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.357281"
                                 y3="2.16286"
                                 z3="0.196712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.983932"
                                 y3="-2.144425"
                                 z3="-0.34545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.888003"
                                 y3="0.067072"
                                 z3="-2.747761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.869781 0.000000 1.621850 2.828683 0.000000 1.620077 2.823878 2.814437 0.000000 5.986356 6.477726 6.760149 6.696085 0.000000 8.662812 8.812188 9.496633 9.352463 2.880603 0.000000 4.092367 4.682447 5.224409 4.510946 2.346012 4.877825 0.000000 6.824522 7.283354 7.803956 7.254365 1.482398 2.483204 2.772434 0.000000 6.996846 7.429692 7.536129 7.893537 1.476156 2.483062 3.749279 2.465967 0.000000 7.853287 8.001066 8.878844 8.353773 2.480532 1.483593 3.897807 1.540056 2.898078 0.000000 8.002324 8.132160 8.647775 8.909366 2.477739 1.479464 4.636792 2.896750 1.544926 2.439507 0.000000 4.608495 5.176431 5.404743 5.383058 1.380669 4.169769 1.385875 2.503806 2.535556 3.582223 3.604960 0.000000 9.857352 9.809303 10.728053 10.560882 4.290700 1.475848 6.142627 3.815721 3.815218 2.464007 2.458215 5.505012 0.000000 4.109799 4.722274 4.524294 5.231611 2.481420 5.109175 2.460570 3.845923 3.018090 4.803146 4.177972 1.441839 6.391893 0.000000 2.814821 3.559992 3.142164 4.108446 3.732348 6.407575 2.836411 4.951320 4.412928 5.946785 5.512139 2.449456 7.654070 1.398349 0.000000 1.841751 2.775216 2.843602 2.852793 4.145885 6.850124 2.406532 5.044624 5.177988 6.094019 6.204185 2.767065 8.085203 2.410454 1.411661 0.000000 2.821395 3.539657 4.110590 3.179424 3.591100 6.176507 1.351380 4.121907 4.892136 5.196224 5.820157 2.363940 7.401940 2.792314 2.451244 1.407219 0.000000 7.492435 8.142930 8.384679 7.850311 2.113796 2.751922 3.513527 1.108011 2.741848 2.170370 3.308676 3.195173 4.088752 4.435438 5.578633 5.724733 4.827179 0.000000 6.309063 6.778756 7.446845 6.539881 2.102578 3.443376 2.237058 1.099367 3.396255 2.192903 3.876540 2.558189 4.644265 3.999160 4.856999 4.640646 3.502556 1.803513 0.000000 6.681006 7.098397 7.017700 7.755892 2.135418 3.428781 4.034517 3.422800 1.099622 3.887858 2.173785 2.669041 4.620650 2.578044 3.933982 4.944138 4.965071 3.751098 4.224254 0.000000 7.661278 8.283504 8.133505 8.470884 2.113602 2.747400 4.357136 2.744690 1.108130 3.307358 2.171443 3.226497 4.082692 3.719492 5.095409 5.852682 5.527257 2.553860 3.736675 1.790364 0.000000 7.474916 7.381790 8.574616 8.012304 2.791217 2.165054 3.757513 2.180844 3.342365 1.120031 2.752994 3.575720 2.790785 4.729347 5.735761 5.799491 4.923333 3.092279 2.482848 4.145264 4.023960 0.000000 8.619898 8.785685 9.730348 8.960852 3.427508 2.114968 4.592073 2.168172 3.884761 1.105608 3.389734 4.493117 2.666131 5.796164 6.892246 6.907174 5.871253 2.463755 2.553772 4.923261 4.099904 1.798941 0.000000 8.850997 8.988254 9.361677 9.839431 3.424161 2.113571 5.653659 3.886077 2.171879 3.392263 1.106016 4.523403 2.660363 4.887293 6.235218 7.072418 6.805637 4.105386 4.916132 2.509932 2.465348 3.762685 4.212349 0.000000 7.633279 7.525229 8.311926 8.617454 2.782795 2.165196 4.556341 3.336428 2.182452 2.753068 1.121200 3.592659 2.791699 4.041805 5.246166 5.914540 5.609200 4.021388 4.122200 2.472672 3.092267 2.592093 3.762589 1.800321 0.000000 9.727711 9.469892 10.639271 10.472286 4.607333 2.176887 6.219817 4.246693 4.246897 2.805755 2.799524 5.648905 1.118774 6.473926 7.639644 8.030048 7.384118 4.757286 4.936960 4.918708 4.752373 2.669506 3.097044 3.089124 2.669263 0.000000 10.541846 10.522903 11.291903 11.339220 4.881105 2.120564 6.927256 4.597799 4.090321 3.414065 2.696339 6.128514 1.104661 6.857784 8.172137 8.752646 8.184406 4.734323 5.529126 4.769213 4.218405 3.805046 3.662464 2.421679 3.140466 1.799865 0.000000 10.457805 10.446900 11.421086 11.023618 4.880276 2.118363 6.583572 4.088311 4.595460 2.697427 3.407189 6.116960 1.104375 7.149723 8.390764 8.694098 7.869086 4.223232 4.802897 5.507992 4.726935 3.133451 2.423613 3.657739 3.803468 1.799121 1.786926 0.000000 4.965894 5.521984 5.112350 6.193724 2.779748 5.062175 3.453566 4.256072 2.742327 5.075816 3.910393 2.219968 6.299207 1.091450 2.151304 3.400531 3.883545 4.731135 4.651274 1.957781 3.384358 5.090972 6.120760 4.401022 3.838146 6.427061 6.595000 7.151464 0.000000 2.942621 3.647906 2.698623 4.425902 4.649375 7.233367 3.930469 5.952999 5.107130 6.904153 6.198418 3.455844 8.445264 2.178218 1.094467 2.181724 3.443113 6.541138 5.926973 4.437382 5.759314 6.683535 7.887483 6.798232 5.894898 8.406378 8.876204 9.248343 2.497171 0.000000 2.971598 3.626052 4.460419 2.771702 4.437601 6.853836 2.091714 4.685573 5.821692 5.714426 6.668494 3.342086 8.022249 3.886970 3.450088 2.187313 1.094914 5.363605 3.862755 5.991656 6.418298 5.398413 6.235803 7.697940 6.450644 7.976905 8.882684 8.379721 4.978033 4.357297 0.000000 2.366551 1.001696 3.048036 3.010746 7.472704 9.804685 5.623705 8.257105 8.425460 8.973704 9.126284 6.162539 10.782909 5.677433 4.455347 3.665355 4.423728 9.108438 7.714368 8.072330 9.271579 8.332871 9.735036 9.973977 8.499960 10.415271 11.502481 11.412100 6.448048 4.412120 4.369834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15N3O3S</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="-3.974944"
                                 y3="-0.076583"
                                 z3="0.097402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.943864"
                                 y3="-0.255141"
                                 z3="1.958378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.688164"
                                 y3="1.335768"
                                 z3="-0.258935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.539259"
                                 y3="-1.462188"
                                 z3="-0.524126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.955325"
                                 y3="0.160163"
                                 z3="-0.685111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.687339"
                                 y3="-0.10872"
                                 z3="0.187629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.04721"
                                 y3="-1.049859"
                                 z3="-0.513427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.695834"
                                 y3="-1.10375"
                                 z3="-0.912427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.839363"
                                 y3="1.34047"
                                 z3="-0.618863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.784448"
                                 y3="-1.285649"
                                 z3="0.161632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.927436"
                                 y3="1.131585"
                                 z3="0.457826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.586292"
                                 y3="0.182736"
                                 z3="-0.507668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.828361"
                                 y3="-0.285483"
                                 z3="1.10684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.16505"
                                 y3="1.401651"
                                 z3="-0.338462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.548065"
                                 y3="1.328613"
                                 z3="-0.145288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.153068"
                                 y3="0.053184"
                                 z3="-0.139195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.385174"
                                 y3="-1.109979"
                                 z3="-0.333243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.177157"
                                 y3="-1.055056"
                                 z3="-1.909245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.97332"
                                 y3="-1.932107"
                                 z3="-0.89228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.268279"
                                 y3="2.251726"
                                 z3="-0.389417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.332468"
                                 y3="1.475495"
                                 z3="-1.602006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.295184"
                                 y3="-1.455612"
                                 z3="1.154709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.381427"
                                 y3="-2.184217"
                                 z3="-0.080361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.624951"
                                 y3="1.989578"
                                 z3="0.433466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.439529"
                                 y3="1.113533"
                                 z3="1.467137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.522434"
                                 y3="-0.397209"
                                 z3="2.177158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.504502"
                                 y3="0.584899"
                                 z3="1.032378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.398832"
                                 y3="-1.186004"
                                 z3="0.818273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.314943"
                                 y3="2.381502"
                                 z3="-0.366053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.153745"
                                 y3="2.231709"
                                 z3="-0.021083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.847862"
                                 y3="-2.102126"
                                 z3="-0.353259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.892478"
                                 y3="-0.369645"
                                 z3="2.25907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15N3O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">242.19029999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)10-3-2-9(8-11-10)17(14,15)16/h2-3,8,14H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,14,10,11,8,9,17,16,12,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,8.3,9.3,10.3,11.2,15.1,16.1/rA:32SOO1O1NNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s5;s5;s6s8;s6s9;s5s7;s6;s12;s14;s1s15;s7s16;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s15;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2862491 0.1563663 0.1510008</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= 9316 NPrTT= 46761 LenC2= 7949 LenP2D= 25651.</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= 208 RedAO= T EigKep= 1.25D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32.</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">-1176.19176831887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.77833304784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.413435271031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.19083249382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.412499445980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1175.72882018853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.462012305291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.77165062002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.042830431492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.77383008615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002179466129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.78971425620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015884170053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79718779740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007473541194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79779605684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000608259448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79787928227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083225422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79788858586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009303589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768595428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000202631574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768532615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000628136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768628428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000958133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768665244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768699515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000342705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768700554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768701005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768701044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768701047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1176.79768701046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1176.79768701</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.172144242662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.430010560236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.747500966049e+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=240953522.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151246 IEndB=      151246 NGot=   939524096 MDV=   703135135</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135135 LenY=   703091430</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=  21736 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523564 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=240811838.</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= 21736 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 9.62D-15 1.01D-09 XBig12= 7.43D+02 1.38D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 9.62D-15 1.01D-09 XBig12= 2.97D+02 5.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 9.62D-15 1.01D-09 XBig12= 1.28D+00 1.80D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 9.62D-15 1.01D-09 XBig12= 2.09D-03 9.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.62D-15 1.01D-09 XBig12= 4.71D-07 7.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 9.62D-15 1.01D-09 XBig12= 5.10D-11 1.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.62D-15 1.01D-09 XBig12= 1.23D-14 2.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 465 with 99 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 182.94 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">287.331 1.376 149.271 -10.008 1.855 112.215</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.429 -3.570 352.717 -22.944 10.976 225.544</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">PT1915.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-21T15:54:25.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-88.31509 -18.79408 -18.77765 -18.77738 -14.05224 -14.01717 -14.00808 -10.00587 -9.96820 -9.96025 -9.95720 -9.95169 -9.94259 -9.93941 -9.93738 -9.93601 -9.92541 -7.90548 -5.92504 -5.92398 -5.92285 -0.99563 -0.92134 -0.90897 -0.89276 -0.87572 -0.84641 -0.76824 -0.73285 -0.71906 -0.68614 -0.64592 -0.61907 -0.60751 -0.58598 -0.56709 -0.53341 -0.50275 -0.48421 -0.47972 -0.46629 -0.44325 -0.43533 -0.43261 -0.42589 -0.42115 -0.41316 -0.40624 -0.39477 -0.38148 -0.37760 -0.37459 -0.35968 -0.35256 -0.34636 -0.33403 -0.32813 -0.32160 -0.29822 -0.28126 -0.27623 -0.26834 -0.26097 -0.25162 -0.23940 -0.22745 -0.20347 -0.18171</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.11443 -0.07974 -0.07655 -0.02912 0.00658 0.01471 0.05538 0.05676 0.06168 0.06969 0.07277 0.08703 0.09147 0.10417 0.10655 0.11277 0.11663 0.12981 0.14125 0.14547 0.15089 0.15512 0.15827 0.16622 0.17834 0.18214 0.18653 0.19016 0.19265 0.20595 0.21290 0.22869 0.24782 0.25251 0.25984 0.26461 0.27932 0.28700 0.29649 0.30219 0.30968 0.31651 0.32415 0.32818 0.33616 0.34301 0.35463 0.35605 0.36610 0.37379 0.37895 0.38197 0.39285 0.41541 0.42996 0.43582 0.43924 0.44397 0.44887 0.47328 0.49865 0.50970 0.52121 0.53698 0.54213 0.55494 0.56690 0.58564 0.59719 0.59754 0.61210 0.63524 0.64820 0.66602 0.67826 0.69896 0.72329 0.73820 0.74654 0.76904 0.79518 0.80255 0.80992 0.81805 0.83525 0.86074 0.86579 0.87431 0.88997 0.91548 0.92483 0.94264 0.95238 0.97264 0.98129 0.98992 0.99728 1.01816 1.02623 1.04747 1.06154 1.08984 1.09799 1.13330 1.13676 1.16658 1.18927 1.20224 1.20951 1.25992 1.30123 1.30576 1.37087 1.39083 1.41751 1.47762 1.48808 1.54009 1.59959 5.01624 5.05230 5.08206 7.31992 22.28639 22.47614 22.48814 22.54435 22.55248 22.56463 22.60386 22.61734 22.65089 22.72123 31.48421 31.50833 31.55615 41.36084 41.41198 41.45531 191.55467</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.982534 -0.572181 -0.513129 -0.508239 -0.140579 -0.062024 -0.092543 -0.388240 -0.373628 -0.373663 -0.358356 0.261490 -0.613442 -0.286623 -0.161416 -0.020836 -0.378916 0.223013 0.276660 0.203236 0.235206 0.199855 0.221601 0.220217 0.192368 0.193576 0.225515 0.228154 0.229437 0.285064 0.287611 0.378279</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.982534 -0.193902 -0.513129 -0.508239 -0.140579 -0.062024 -0.092543 0.111432 0.064814 0.047793 0.054230 0.261490 0.033803 -0.057186 0.123648 -0.020836 -0.091305</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">2.96979535e+00 6.78787953e-01 5.98522229e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.87330551e+02 1.37637751e+00 1.49270878e+02 -1.00080614e+01 1.85532716e+00 1.12215069e+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">-25.2094 -11.7661 -0.0015 -0.0009 0.0014 7.0942 11.0138 20.3517 56.6544</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">3.9398 16.2236 56.4969 68.7436 93.6902 138.3429 153.3913 156.8936 167.4032 201.4860 219.7774 253.2794 272.1548 291.1815 309.5302 331.0568 336.7844 355.8378 366.7380 409.1827 418.2834 434.2024 467.9683 489.1655 501.7762 534.6585 560.9570 618.1928 624.5280 731.9809 740.5806 745.4420 812.1166 826.0942 837.0768 920.7327 929.2233 936.0646 947.3324 960.6569 970.8690 998.7901 1042.5828 1044.9354 1047.5263 1064.0168 1071.8264 1081.1579 1127.6461 1139.2727 1145.4424 1160.4114 1197.1137 1218.6697 1253.4424 1283.3500 1292.4598 1295.7345 1327.1845 1338.7341 1350.4261 1356.3817 1370.2478 1382.3849 1413.7691 1433.6467 1455.5311 1457.1554 1459.4541 1462.9998 1474.8629 1481.0172 1494.9006 1543.4675 1588.0410 2845.3701 2859.0713 2874.9411 2987.9530 2990.1931 3024.6444 3033.0197 3039.5896 3082.0215 3108.9929 3112.5116 3147.2754 3158.5063 3183.4107 3477.3348</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.5211 5.3764 4.0632 5.0905 5.1580 6.0715 3.5449 3.6784 1.5052 5.6196 1.2022 2.2693 6.3595 3.1252 2.6188 2.4773 5.3832 6.5629 5.9191 2.1743 3.9174 7.1225 2.6011 3.8724 3.5139 5.1403 5.3549 7.5868 2.6291 5.2146 4.0167 3.3945 1.7116 12.6037 1.5986 2.6287 2.4950 1.4352 5.2593 13.5494 1.3497 2.5146 1.2104 2.0275 1.8028 1.7453 2.6648 1.6670 1.6719 2.6075 2.5436 1.6917 1.1201 1.9905 1.4330 1.7343 1.4233 1.6565 1.6437 1.5237 1.4392 1.3992 1.4868 2.9541 2.2120 1.1671 1.0928 1.0777 1.1565 1.0756 1.1042 1.0531 3.7082 5.6851 6.3017 1.0704 1.0667 1.0592 1.0676 1.0682 1.0742 1.0885 1.0903 1.1010 1.0937 1.0955 1.0930 1.0899 1.0954 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0000 0.0008 0.0076 0.0142 0.0267 0.0685 0.0491 0.0533 0.0249 0.1344 0.0342 0.0858 0.2775 0.1561 0.1478 0.1600 0.3597 0.4896 0.4690 0.2145 0.4038 0.7912 0.3356 0.5459 0.5213 0.8657 0.9928 1.7083 0.6042 1.6462 1.2980 1.1114 0.6651 5.0677 0.6600 1.3130 1.2693 0.7409 2.7809 7.3673 0.7496 1.4780 0.7752 1.3044 1.1655 1.1642 1.8037 1.1480 1.2526 1.9940 1.9663 1.3421 0.9457 1.7417 1.3265 1.6830 1.4008 1.6386 1.7058 1.6089 1.5463 1.5167 1.6448 3.3261 2.6049 1.4133 1.3641 1.3483 1.4514 1.3564 1.4152 1.3609 4.8824 7.9796 9.3634 5.1059 5.1374 5.1581 5.6159 5.6273 5.7902 5.8996 5.9349 6.1618 6.2287 6.2527 6.3789 6.4061 6.5404 7.5950</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0856 1.7081 1.3927 1.8080 0.3688 1.0675 8.0284 1.5487 48.8179 9.2773 1.7950 10.9093 28.6758 59.8046 3.4882 2.9476 13.4165 5.3021 4.2290 4.0696 9.1969 70.5367 0.4406 7.5449 29.0687 75.5767 151.8435 10.1028 7.7157 2.4193 2.5488 7.2680 48.7079 95.5318 0.9631 9.0097 5.9304 12.9576 40.1672 83.7051 2.0433 76.7560 84.7641 17.6797 8.8852 11.2344 103.4077 7.1723 11.8766 4.0856 40.8618 16.9041 5.3607 2.6463 104.5456 18.6269 40.4742 43.0110 5.2336 5.7795 6.5602 20.3722 21.8070 31.8463 27.7125 2.7264 21.0680 1.9569 92.2971 5.7689 15.8497 9.4544 102.9002 48.5801 660.4244 54.0608 41.7926 184.5826 9.5128 89.2061 48.3580 52.7223 57.4377 29.7746 17.1582 4.9624 0.2991 2.3519 12.1454 36.9046</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 8 8 8 7 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.04 0.00 0.06 0.13 -0.05 0.05 0.03 0.01 0.12 0.01 0.01 0.05 0.01 0.01 -0.17 -0.08 -0.01 0.11 0.02 0.01 -0.11 0.02 0.01 -0.10 0.03 0.00 -0.12 -0.09 0.00 0.02 -0.09 0.01 0.01 0.02 0.01 -0.12 -0.20 -0.01 0.25 0.02 0.01 -0.09 0.03 0.00 -0.04 0.03 0.00 -0.03 0.03 0.01 -0.06 0.13 0.01 -0.05 0.02 0.01 -0.17 0.02 0.02 -0.22 0.13 -0.05 -0.07 -0.21 0.01 -0.03 -0.08 -0.01 0.09 -0.08 0.00 0.06 -0.20 0.04 -0.05 -0.33 0.00 0.22 -0.17 -0.02 0.32 -0.17 -0.02 0.33 0.02 0.01 -0.10 0.03 0.00 -0.01 0.03 0.00 -0.05 0.15 -0.07 0.09 0.01 -0.04 0.01 0.01 0.26 0.04 -0.06 -0.12 -0.20 0.09 -0.16 0.20 0.00 0.06 -0.02 -0.02 -0.03 0.01 0.01 0.04 -0.07 0.00 0.09 -0.13 0.00 0.06 0.12 -0.02 -0.03 -0.13 -0.02 -0.06 0.12 0.00 0.04 -0.01 -0.04 -0.13 0.02 -0.01 0.03 0.04 -0.01 0.01 0.04 0.01 0.00 0.00 0.02 0.02 -0.06 0.02 0.19 -0.12 0.00 0.08 -0.22 0.00 0.03 0.20 0.02 0.16 0.14 -0.04 -0.13 -0.15 -0.01 0.00 -0.21 -0.02 -0.05 0.22 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               <property>
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</module>
