<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295709</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</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="3.47191"
                        y3="2.28637"
                        z3="-0.78721"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.47536"
                        y3="-1.70359"
                        z3="-0.07209"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.83791"
                        y3="0.73946"
                        z3="-0.90786"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.27302"
                        y3="-1.30983"
                        z3="-0.13717"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.86145"
                        y3="0.15822"
                        z3="-0.40197"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.84469"
                        y3="2.30722"
                        z3="-0.92303"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.57351"
                        y3="0.36814"
                        z3="-0.56163"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6021"
                        y3="-0.40133"
                        z3="-0.34094"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.70836"
                        y3="-2.50304"
                        z3="0.16223"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91781"
                        y3="-0.20953"
                        z3="-0.48623"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.37947"
                        y3="1.73984"
                        z3="-0.8570"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.25334"
                        y3="0.37652"
                        z3="-0.86461"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.92249"
                        y3="1.48496"
                        z3="-0.68906"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.13986"
                        y3="-3.8832"
                        z3="0.39615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.76787"
                        y3="0.4817"
                        z3="0.55599"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.66338"
                        y3="0.98442"
                        z3="-0.44135"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3410"
                        y3="-2.42278"
                        z3="-0.73692"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.22068"
                        y3="-2.07458"
                        z3="1.0396"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24774"
                        y3="2.39517"
                        z3="-1.04445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.68198"
                        y3="1.13662"
                        z3="-1.5429"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.36964"
                        y3="-0.63865"
                        z3="-1.2849"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.90954"
                        y3="-4.57956"
                        z3="0.74848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.33368"
                        y3="-3.85925"
                        z3="1.14762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.69052"
                        y3="-4.30069"
                        z3="-0.51625"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.85656"
                        y3="0.36305"
                        z3="0.5989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.32498"
                        y3="-0.29685"
                        z3="1.19584"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.51696"
                        y3="1.45069"
                        z3="1.00578"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.60523"
                        y3="0.16624"
                        z3="-1.17216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.51756"
                        y3="0.54468"
                        z3="0.55477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.66728"
                        y3="1.4273"
                        z3="-0.48744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</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/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-7271.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=000295709.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">000295709</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 4 5 5 6 6 7 7 7 9 9 9 11 12 12 12 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 16 8 9 10 12 10 8 13 11 13 8 10 11 14 17 18 19 15 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.7472 1.7984 1.3358 1.4881 1.3874 1.4619 1.2078 1.3794 1.3588 1.3509 1.3757 1.4223 1.4651 1.4165 1.5109 1.1023 1.1026 1.1039 1.5146 1.1052 1.1049 1.0961 1.1024 1.0994 1.096 1.1008 1.0974 1.0986 1.0986 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 8 10 8 11 8 8 10 2 2 5 2 2 2 14 14 17 3 3 4 6 6 7 3 3 3 15 15 20 1 1 5 9 9 9 22 22 23 12 12 12 25 25 26 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">16 9 12 13 13 10 11 11 5 7 7 14 17 18 17 18 18 4 7 7 7 19 19 15 20 21 20 21 21 5 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">104.1615 118.4795 117.6003 116.5144 116.7835 122.488 116.2976 121.214 119.4067 118.7015 121.8913 101.7337 107.9374 107.5493 114.1259 113.9906 110.7375 121.0591 108.8544 130.0861 122.7553 117.0753 120.1694 109.8425 100.7544 108.5888 113.3358 112.6346 110.9541 119.9715 114.272 125.7566 111.4622 111.1541 111.8506 107.9515 108.2095 105.9674 111.5103 111.0641 111.5989 107.4776 107.8587 107.1147 112.0959 112.0998 107.7941 107.3402 108.712 108.712</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">16 16 13 13 13 9 9 8 8 8 12 12 10 10 10 13 13 8 8 13 13 11 11 10 10 11 11 8 8 11 11 8 8 10 10 2 2 2 17 17 17 18 18 18 3 3 3 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">13 13 16 16 16 8 8 9 9 9 10 10 12 12 12 8 8 13 13 11 11 13 13 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">5 6 28 29 30 5 7 14 17 18 4 7 15 20 21 2 7 1 6 7 19 1 5 2 5 2 5 3 4 3 4 6 19 6 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-0.0595 179.9635 60.4391 -60.3595 -179.9613 0.4278 -179.8092 -178.9378 -58.5379 60.9814 2.318 -177.9133 78.2674 -161.9183 -45.3076 179.5343 -0.2209 179.9394 -0.0864 0.0777 -179.9696 -179.8657 0.1588 0.8984 -179.3448 -179.3307 0.4261 -172.7088 7.0321 7.5313 -172.7278 -0.3528 179.6959 179.4213 -0.53 -170.7463 -50.2665 67.9605 73.2977 -166.2225 -47.9955 -55.3094 65.1704 -176.6026 171.4441 -68.7061 50.7433 59.6219 179.4716 -61.0789 -67.3816 52.4681 171.9175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">143</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 41418 LenC2= 7298 LenP2D= 23312.</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= 196 RedAO= T EigKep= 1.19D-03 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 13 out of a maximum of 143</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="84">0.00109 0.00235 0.00393 0.00531 0.00567 0.00855 0.01086 0.01633 0.01820 0.01839 0.02060 0.02119 0.02138 0.02508 0.03296 0.05073 0.05097 0.05446 0.05512 0.05644 0.05708 0.05793 0.05811 0.05864 0.06157 0.09977 0.10416 0.10997 0.11729 0.12337 0.13388 0.13807 0.15742 0.15859 0.16000 0.16001 0.16004 0.16020 0.16032 0.16081 0.16130 0.20967 0.22207 0.22517 0.23417 0.24714 0.24998 0.25003 0.25017 0.25038 0.25102 0.25179 0.25888 0.26947 0.30154 0.30887 0.31671 0.32374 0.33130 0.33154 0.33349 0.33399 0.33445 0.33473 0.33649 0.33781 0.33839 0.33885 0.33960 0.34091 0.34143 0.34199 0.35567 0.38086 0.39143 0.41079 0.43078 0.47597 0.48586 0.49362 0.52736 0.54008 0.60422 0.96323</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.47029683D-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">0.00044513 0.00000019</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="133">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.41858 3.55278 2.57997 2.83197 2.66515 2.82110 2.36857 2.57460 2.56954 2.57118 2.58564 2.71370 2.80672 2.68681 2.88052 2.08781 2.08775 2.06421 2.89468 2.08236 2.08653 2.08894 2.08400 2.08411 2.09007 2.08400 2.08569 2.07658 2.07663 2.08074 1.75920 2.06024 2.02529 2.05021 2.01195 2.15816 2.00902 2.11599 2.07303 2.08649 2.12366 1.84668 1.89223 1.89152 1.96968 1.97005 1.89059 2.13909 1.92236 2.22174 2.16692 2.03619 2.08008 1.93385 1.80754 1.89562 1.95604 1.94157 1.92411 2.08637 1.99222 2.20459 1.91421 1.93490 1.93462 1.89561 1.89504 1.88849 1.91424 1.93319 1.93614 1.88805 1.88887 1.90216 1.91746 1.91728 1.83973 1.91983 1.93417 1.93396 -0.00298 3.13878 1.05369 -1.06048 3.13837 0.00104 3.13710 -3.13788 -1.02057 1.02795 0.03435 -3.10867 1.50064 -2.68216 -0.63694 3.13210 -0.00384 3.13779 -0.00398 -0.00128 3.13967 -3.13528 0.00649 0.02082 -3.12647 -3.12779 0.00810 -3.08005 0.06003 0.06897 -3.07413 -0.00549 3.13676 3.12927 -0.01166 3.14078 -1.04919 1.04846 1.07430 -3.11567 -1.01802 -1.07658 1.01663 3.11429 3.05893 -1.14148 0.97329 1.04941 3.13218 -1.03623 -1.11365 0.96912 3.08390</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">-0.00005 0.00004 -0.00003 -0.00003 -0.00007 0.00000 -0.00010 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">-0.00007 0.00021 -0.00002 -0.00006 -0.00014 -0.00001 -0.00012 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00011 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00005 -0.00002 0.00003 0.00003 -0.00006 0.00007 -0.00001 -0.00002 0.00003 -0.00003 -0.00004 0.00007 -0.00011 -0.00005 -0.00003 0.00008 0.00001 0.00009 0.00002 0.00000 -0.00002 0.00010 -0.00007 0.00010 -0.00005 0.00001 -0.00009 0.00015 -0.00005 0.00004 -0.00006 0.00000 -0.00008 -0.00010 -0.00012 -0.00006 0.00009 0.00008 0.00009 -0.00002 -0.00006 0.00015 0.00017 0.00016 -0.00032 -0.00022 0.00025 0.00025 0.00033 -0.00023 -0.00032 0.00039 0.00040 0.00046 0.00008 -0.00002 -0.00003 0.00001 -0.00005 0.00009 0.00006 0.00002 -0.00014 -0.00004 -0.00011 -0.00001 -0.00006 -0.00015 -0.00009 -0.00018 0.00004 -0.00010 0.00007 -0.00007 0.00089 0.00086 0.00075 0.00094 0.00090 0.00080 0.00087 0.00083 0.00073 0.00016 0.00015 0.00004 0.00024 0.00022 0.00012 0.00006 0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00011 0.00007 -0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00001 0.00009 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00008 -0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00008 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00003 0.00008 0.00002 0.00000 0.00002 0.00001 -0.00014 0.00003 -0.00002 -0.00003 -0.00001 -0.00015 -0.00005 0.00025 0.00028 0.00030 0.00025 0.00008 -0.00005 0.00003 0.00030 -0.00027 -0.00014 -0.00021 -0.00023 -0.00006 -0.00017 0.00000 -0.00088 -0.00077 -0.00094 -0.00084 -0.00021 0.00038 -0.00015 0.00043 -0.00023 -0.00020 -0.00022 -0.00024 -0.00021 -0.00023 -0.00023 -0.00020 -0.00022 0.00027 0.00025 0.00021 0.00023 0.00021 0.00016 0.00024 0.00022 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">-0.00018 0.00028 -0.00005 -0.00009 -0.00019 0.00002 -0.00014 -0.00001 0.00005 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00009 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00014 -0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00003 -0.00002 0.00005 -0.00006 0.00000 0.00004 0.00001 -0.00006 0.00007 0.00007 -0.00008 0.00001 -0.00003 -0.00004 0.00007 -0.00018 0.00001 0.00000 0.00010 0.00000 0.00007 0.00003 0.00002 -0.00005 0.00010 -0.00005 0.00006 -0.00004 0.00003 -0.00011 0.00019 -0.00007 0.00005 -0.00009 0.00003 -0.00011 -0.00012 -0.00014 -0.00008 0.00010 0.00011 0.00012 0.00006 -0.00004 0.00015 0.00020 0.00018 -0.00046 -0.00019 0.00023 0.00022 0.00032 -0.00038 -0.00037 0.00064 0.00067 0.00076 0.00034 0.00007 -0.00008 0.00004 0.00025 -0.00018 -0.00008 -0.00019 -0.00037 -0.00010 -0.00028 -0.00001 -0.00094 -0.00092 -0.00103 -0.00102 -0.00016 0.00028 -0.00008 0.00036 0.00067 0.00066 0.00053 0.00070 0.00068 0.00056 0.00064 0.00063 0.00051 0.00043 0.00039 0.00025 0.00047 0.00043 0.00029 0.00030 0.00027 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.41840 3.55306 2.57992 2.83188 2.66497 2.82112 2.36843 2.57458 2.56959 2.57119 2.58561 2.71370 2.80677 2.68679 2.88048 2.08781 2.08775 2.06420 2.89458 2.08235 2.08652 2.08892 2.08403 2.08413 2.09005 2.08404 2.08568 2.07656 2.07662 2.08072 1.75920 2.06027 2.02542 2.05018 2.01201 2.15816 2.00900 2.11601 2.07300 2.08647 2.12371 1.84662 1.89223 1.89156 1.96969 1.96998 1.89066 2.13916 1.92228 2.22175 2.16689 2.03615 2.08015 1.93367 1.80755 1.89561 1.95614 1.94157 1.92419 2.08640 1.99224 2.20454 1.91430 1.93485 1.93469 1.89558 1.89506 1.88839 1.91443 1.93312 1.93619 1.88796 1.88890 1.90206 1.91734 1.91714 1.83965 1.91993 1.93428 1.93407 -0.00292 3.13874 1.05385 -1.06028 3.13855 0.00058 3.13690 -3.13764 -1.02035 1.02827 0.03397 -3.10903 1.50128 -2.68149 -0.63618 3.13244 -0.00377 3.13771 -0.00395 -0.00103 3.13949 -3.13536 0.00630 0.02045 -3.12657 -3.12807 0.00809 -3.08099 0.05911 0.06794 -3.07514 -0.00565 3.13704 3.12920 -0.01130 3.14145 -1.04854 1.04900 1.07500 -3.11499 -1.01745 -1.07594 1.01726 3.11479 3.05937 -1.14108 0.97354 1.04988 3.13262 -1.03594 -1.11335 0.96939 3.08401</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">0.000102 0.000015 0.002579 0.000445</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">-5.355022e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 4 5 5 6 6 7 7 7 9 9 9 11 12 12 12 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">13 16 8 9 10 12 10 8 13 11 13 8 10 11 14 17 18 19 15 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.809 1.8801 1.3653 1.4986 1.4103 1.4929 1.2534 1.3624 1.3597 1.3606 1.3683 1.436 1.4853 1.4218 1.5243 1.1048 1.1048 1.0923 1.5318 1.1019 1.1041 1.1054 1.1028 1.1029 1.106 1.1028 1.1037 1.0989 1.0989 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">13 8 10 8 11 8 8 10 2 2 5 2 2 2 14 14 17 3 3 4 6 6 7 3 3 3 15 15 20 1 1 5 9 9 9 22 22 23 12 12 12 25 25 26 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 3 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">16 9 12 13 13 10 11 11 5 7 7 14 17 18 17 18 18 4 7 7 7 19 19 15 20 21 20 21 21 5 6 6 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">100.7947 118.0432 116.0405 117.4682 115.2761 123.6532 115.1082 121.2374 118.7758 119.5468 121.6766 105.807 108.4166 108.3761 112.8543 112.8754 108.3226 122.5606 110.143 127.2963 124.1551 116.665 119.1799 110.8017 103.5645 108.6109 112.0726 111.2438 110.2437 119.5401 114.1461 126.3138 109.676 110.8617 110.8457 108.6107 108.5775 108.2026 109.6779 110.7633 110.9325 108.1772 108.2244 108.9859 109.8626 109.8521 105.4085 109.9981 110.8196 110.8075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">16 16 13 13 13 9 9 8 8 8 12 12 10 10 10 13 13 8 8 13 13 11 11 10 10 11 11 8 8 11 11 8 8 10 10 2 2 2 17 17 17 18 18 18 3 3 3 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">13 13 16 16 16 8 8 9 9 9 10 10 12 12 12 8 8 13 13 11 11 13 13 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">5 6 28 29 30 5 7 14 17 18 4 7 15 20 21 2 7 1 6 7 19 1 5 2 5 2 5 3 4 3 4 6 19 6 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-0.1707 179.8386 60.3722 -60.7609 179.8156 0.0595 179.7424 -179.787 -58.4742 58.8969 1.9681 -178.1134 85.9804 -153.6765 -36.4938 179.4561 -0.2197 179.7823 -0.2283 -0.0732 179.8899 -179.6385 0.3716 1.193 -179.1336 -179.2092 0.4642 -176.474 3.4396 3.9519 -176.1345 -0.3144 179.7233 179.2941 -0.6682 179.9534 -60.1143 60.0725 61.5528 -178.5149 -58.3281 -61.6836 58.2487 178.4355 175.264 -65.4019 55.7656 60.1268 179.461 -59.3716 -63.8074 55.5267</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.47191"
                                 y3="2.286371"
                                 z3="-0.787209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.475356"
                                 y3="-1.703586"
                                 z3="-0.072088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.837913"
                                 y3="0.73946"
                                 z3="-0.907857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.273024"
                                 y3="-1.309826"
                                 z3="-0.137174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.861448"
                                 y3="0.158219"
                                 z3="-0.401968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.844693"
                                 y3="2.307216"
                                 z3="-0.923029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.573505"
                                 y3="0.368138"
                                 z3="-0.561628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.602104"
                                 y3="-0.401325"
                                 z3="-0.34094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.70836"
                                 y3="-2.50304"
                                 z3="0.162231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.917811"
                                 y3="-0.209533"
                                 z3="-0.486231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.379468"
                                 y3="1.739841"
                                 z3="-0.857003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.253343"
                                 y3="0.376519"
                                 z3="-0.864607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.922486"
                                 y3="1.484955"
                                 z3="-0.689063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.139857"
                                 y3="-3.883198"
                                 z3="0.396153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.767865"
                                 y3="0.481701"
                                 z3="0.555987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.663382"
                                 y3="0.98442"
                                 z3="-0.441347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.340997"
                                 y3="-2.422779"
                                 z3="-0.736921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.220679"
                                 y3="-2.074585"
                                 z3="1.039598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.247743"
                                 y3="2.395166"
                                 z3="-1.044455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.681975"
                                 y3="1.136623"
                                 z3="-1.542897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.369636"
                                 y3="-0.638651"
                                 z3="-1.2849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.909537"
                                 y3="-4.579562"
                                 z3="0.748475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.333683"
                                 y3="-3.859254"
                                 z3="1.147615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.690524"
                                 y3="-4.300692"
                                 z3="-0.516246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.856564"
                                 y3="0.363046"
                                 z3="0.598903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.324977"
                                 y3="-0.296851"
                                 z3="1.195842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.516961"
                                 y3="1.450689"
                                 z3="1.005782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.605226"
                                 y3="0.166242"
                                 z3="-1.172156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.517563"
                                 y3="0.544677"
                                 z3="0.554773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.667282"
                                 y3="1.4273"
                                 z3="-0.487439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6656417 0.2777568 0.2006773</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                                 y3="1.262694"
                                 z3="-0.400175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.092905 0.000000 6.613865 4.311008 0.000000 6.896971 2.810848 2.337259 0.000000 2.747188 2.347536 4.811747 4.404890 0.000000 2.677646 4.165593 4.068535 4.903376 2.434054 0.000000 4.551812 2.420691 2.374386 2.456218 2.444001 2.458653 0.000000 4.004782 1.365261 3.741161 3.047688 1.362419 2.800482 1.436027 0.000000 5.202764 1.498614 5.804854 4.220113 2.728689 5.035376 3.785760 2.456336 0.000000 6.035814 2.932870 1.410337 1.253394 3.819341 3.804919 1.485252 2.575279 4.431426 0.000000 3.941139 3.672098 2.711825 3.712608 2.757765 1.360610 1.421797 2.411725 4.864434 2.533319 0.000000 8.102970 5.325588 1.492862 2.755355 6.196813 5.555087 3.758191 5.021758 6.813081 2.462983 4.201072 0.000000 1.809032 3.574986 4.875719 5.101631 1.359743 1.368261 2.743749 2.326816 4.088135 4.228543 2.305036 6.353998 0.000000 6.725096 2.411193 6.478793 4.481817 4.219819 6.431169 4.823914 3.697182 1.524305 5.071972 6.074108 7.226302 5.577073 0.000000 8.715830 5.899833 2.489830 3.340794 6.824518 6.217336 4.474363 5.662810 7.341953 3.233596 4.910958 1.531797 6.996582 7.679624 0.000000 1.880052 4.914647 7.590040 7.298904 2.908313 4.121175 5.280336 4.253260 4.472229 6.710000 5.138474 9.028814 2.842739 5.897542 9.618466 0.000000 4.846852 2.124295 6.196004 4.828187 2.658381 4.986140 4.083710 2.725351 1.104823 4.893421 4.994582 7.288503 3.934429 2.202794 7.989221 3.994449 0.000000 4.856763 2.123750 6.218423 4.789624 2.664534 5.000309 4.087484 2.727620 1.104792 4.887585 5.005461 7.293647 3.945605 2.203029 7.661826 3.993996 1.791265 0.000000 4.769865 4.579564 2.329075 3.995221 3.849861 2.092467 2.174653 3.413696 5.865934 2.742918 1.092333 3.717891 3.290692 6.989641 4.431676 6.131479 6.026399 6.038295 0.000000 8.494801 6.181611 2.052938 3.743437 6.825720 5.868259 4.402015 5.745091 7.673126 3.287173 4.568477 1.101936 6.816230 8.157538 2.197557 9.572474 8.048280 8.174708 3.880537 0.000000 8.493930 5.134201 2.121288 2.421389 6.354545 6.073804 4.006703 5.085100 6.567507 2.577190 4.723340 1.104142 6.705940 6.784211 2.188879 9.240803 7.038463 7.176816 4.425939 1.809800 0.000000 7.129266 3.387644 7.560664 5.587024 4.856963 7.197942 5.805177 4.574604 2.163363 6.153082 6.983887 8.331150 6.207559 1.105421 8.768204 6.032784 2.553190 2.554314 7.946619 9.258021 7.882795 0.000000 7.216458 2.658408 6.360241 4.239526 4.646151 6.710235 4.921404 3.959957 2.176453 4.971149 6.228370 6.976637 5.968509 1.102805 7.225640 6.501485 3.114543 2.549530 7.073842 7.982238 6.546250 1.793385 0.000000 7.209364 2.657840 6.336911 4.281460 4.641983 6.698753 4.917036 3.957411 2.176297 4.975436 6.218485 6.969759 5.960425 1.102866 7.569605 6.501705 2.549505 3.114588 7.062449 7.851519 6.393139 1.793061 1.786715 0.000000 9.810488 6.829547 3.443139 4.141248 7.886737 7.291907 5.522039 6.689643 8.252763 4.206934 5.975478 2.170404 8.084480 8.459805 1.106016 10.703810 8.914061 8.617790 5.447418 2.538218 2.550946 9.544701 7.959543 8.277150 0.000000 8.545676 5.335415 2.798155 2.881107 6.474677 6.219455 4.282820 5.274480 6.702060 3.049471 4.949978 2.181812 6.814199 6.934908 1.102804 9.269179 7.456850 6.970449 4.694506 3.110124 2.513282 7.999540 6.376001 6.901729 1.788980 0.000000 8.502025 6.311871 2.724860 4.030407 6.894127 5.977982 4.616036 5.872456 7.749372 3.638178 4.763570 2.184623 6.879164 8.248586 1.103698 9.553809 8.380620 7.948441 4.150463 2.551348 3.106618 9.321976 7.806386 8.243498 1.790237 1.796189 0.000000 2.479115 4.548100 7.487434 7.035167 2.797713 4.325527 5.166631 4.041899 3.997480 6.534294 5.195545 8.891013 3.021542 5.366324 9.608854 1.098879 3.298953 3.751033 6.220795 9.433027 8.986193 5.469079 6.113997 5.848247 10.665757 9.266063 9.658359 0.000000 2.478991 4.559942 7.500549 7.012643 2.805660 4.326854 5.166769 4.047270 4.018888 6.529028 5.195477 8.891078 3.024982 5.389945 9.333149 1.098908 3.777508 3.317828 6.219584 9.534991 9.094479 5.497105 5.867271 6.138255 10.414748 8.876287 9.277111 1.800301 0.000000 2.418059 6.002104 8.619778 8.397258 4.000436 4.971629 6.340570 5.350956 5.472243 7.785583 6.093247 10.073823 3.790042 6.842065 10.656118 1.101078 4.946887 4.947763 7.037537 10.583596 10.312910 6.866047 7.465338 7.464814 11.747707 10.321520 10.545538 1.811079 1.810971 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6457390 0.2699166 0.1950034</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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8256 NPrTT= 41418 LenC2= 7263 LenP2D= 23139.</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= 196 RedAO= T EigKep= 1.27D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30.</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">-1121.34741468127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.30713575584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040278925427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.55878347382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251647717974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.58072608257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021942608754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.68552781786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104801735286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69001128468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004483466822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69086101118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000849726499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69118486321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323852035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69119901416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014150944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131493121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115917052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131449071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000440496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131520748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000716763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131532005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131534756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131534975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131534980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.69131534980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1121.69131535</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.118043411815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.064665562974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.611015567840e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</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=  19306 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">4.66861410e-01 -8.78833902e-01 2.52641916e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006427300 0.036681949 -0.007693448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849316 -0.010192612 0.001178538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004431108 0.019519930 -0.007947849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013608749 -0.067835602 0.021788166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009259803 -0.007766137 0.001182689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007523767 0.007001275 -0.001291255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003530306 0.001971352 -0.000065804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013454554 0.022946589 -0.003694808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006704173 -0.000188492 0.000148832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009888278 0.047533866 -0.016157736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001548908 0.003833532 -0.000883150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003384416 0.003305577 -0.008492239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024543832 -0.010890166 0.001231779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001422434 -0.011527336 0.002983664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002815542 -0.003403971 0.009923080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015906515 -0.025717854 0.006437726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003491848 -0.000595264 0.001660861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003249385 -0.001129315 -0.000546148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006118210 -0.005219146 0.001463912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005911751 -0.004195645 0.001822123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002923980 0.000022727 0.000692069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005050753 -0.003530531 0.001216228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001268260 0.002446286 0.002131533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000543554 0.000538328 -0.003630724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006303602 -0.000596730 -0.001232310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692981 -0.002274411 -0.000474065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000574075 0.005438619 -0.000810660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001131477 -0.000371027 -0.002239695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001340429 0.000605677 0.002056114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597517 0.003588532 -0.000757425</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067835602</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012164417</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">-1121.70426767051</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429142500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023754488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429156600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429156160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429162286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429162726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429162741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429162742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70429162741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1121.70429163</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.117338569911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.031265162147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594761141698e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   939524096 MDV=   753017416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017416 LenY=   752978559</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=  19306 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="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="196">-88.107188 -18.814280 -18.800659 -18.757156 -14.022690 -14.014841 -10.032384 -10.027065 -10.007892 -9.963548 -9.962336 -9.955093 -9.943845 -9.927569 -9.896606 -9.892819 -7.708295 -5.731465 -5.725813 -5.718231 -1.006634 -0.999643 -0.925791 -0.923259 -0.830562 -0.765736 -0.726611 -0.708622 -0.690339 -0.640806 -0.613203 -0.590087 -0.570863 -0.567150 -0.518603 -0.500842 -0.479321 -0.468238 -0.444512 -0.421410 -0.418042 -0.408636 -0.401029 -0.396487 -0.387963 -0.385125 -0.365896 -0.358126 -0.353346 -0.350922 -0.347574 -0.343076 -0.326599 -0.313505 -0.311744 -0.300440 -0.294418 -0.286806 -0.268668 -0.252844 -0.243516 -0.224929 -0.215819 -0.210253 -0.096802 -0.071393 -0.015680 -0.004466 0.028272 0.042128 0.053548 0.084011 0.085010 0.094218 0.097392 0.105360 0.121378 0.131043 0.145984 0.147409 0.154786 0.155348 0.160695 0.167463 0.169854 0.175030 0.179741 0.186241 0.192253 0.195413 0.199126 0.203888 0.216778 0.222658 0.232337 0.240908 0.244803 0.255931 0.259086 0.269301 0.270277 0.272148 0.276771 0.288332 0.294125 0.303247 0.310515 0.329968 0.335091 0.337525 0.347973 0.351940 0.357063 0.364492 0.381604 0.394517 0.407139 0.424064 0.434935 0.446274 0.453730 0.467648 0.474891 0.489271 0.504796 0.524699 0.537531 0.548698 0.559284 0.593881 0.597354 0.635102 0.645240 0.676452 0.678964 0.713854 0.727878 0.737659 0.762244 0.791085 0.807173 0.815537 0.820952 0.829628 0.850379 0.871104 0.888593 0.907337 0.925260 0.936559 0.949530 0.960312 0.975553 1.002031 1.034164 1.050129 1.064857 1.070937 1.077955 1.083674 1.089004 1.105403 1.111439 1.112107 1.130363 1.183629 1.204084 1.246328 1.277940 1.292279 1.313022 1.427141 1.433555 1.687920 1.764329 1.776687 5.106727 5.117991 5.188452 7.418938 22.316696 22.424893 22.486534 22.494051 22.540232 22.562595 22.580900 22.614977 22.621759 22.693683 31.504880 31.530484 41.513601 41.541399 41.562541 191.672932</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="196">121.096024 29.115070 29.115923 29.116805 22.044487 22.045540 15.956376 15.955349 15.956279 15.959548 15.954167 15.959728 15.952716 15.956233 15.956319 15.956863 18.392590 17.452733 17.461517 17.472272 2.442434 2.503728 2.704906 2.020569 2.164556 1.790248 1.851910 1.556765 1.600187 1.635585 1.707251 1.777934 1.869134 1.651956 1.633966 1.582353 1.749200 1.582108 1.143145 1.441651 1.406647 1.256219 1.230502 1.375161 1.883827 1.222110 1.473914 1.412334 1.430425 1.277986 1.375684 1.317872 1.399996 1.947950 1.243328 2.072082 1.823719 1.494328 2.087312 2.319925 2.014175 2.374392 2.054721 1.888550 1.905818 1.971025 2.226962 1.980437 2.599537 2.255088 2.266675 1.409924 1.975955 1.180856 1.175931 1.185625 1.217057 1.549677 1.722226 1.121498 1.347118 1.139471 1.035533 0.969583 1.258561 1.770246 1.318697 1.146678 1.697056 1.820833 1.732153 1.810383 1.951601 1.116781 1.769637 1.557250 1.303807 1.707486 1.140923 1.306642 1.418438 1.459731 1.382485 1.271727 1.598248 1.559010 1.865396 1.757645 2.141678 1.655811 1.837869 1.878475 1.636664 2.259655 2.043920 2.134266 2.762750 2.290838 1.750275 2.282898 2.928143 2.491347 2.613573 1.744983 1.694012 2.844679 2.212200 2.158157 3.572934 2.359357 2.615743 2.045272 2.638719 2.126857 2.456683 2.223386 2.647865 2.522172 2.480070 2.471067 2.701563 2.655870 2.729702 2.671871 2.930353 2.830073 2.951760 2.989670 2.668001 2.756924 2.825790 2.922658 3.058776 2.802106 2.531972 2.734195 2.674786 2.552652 2.635225 2.601966 2.567067 2.816859 2.741754 2.578430 2.780776 2.723229 2.821717 3.109732 2.775012 2.993633 3.231952 4.035320 3.857463 5.032038 5.361515 5.407007 13.839737 13.881717 13.884889 29.769820 57.408532 57.401008 57.404690 57.405259 57.393254 57.399684 57.402258 57.381562 57.382718 57.388891 80.072239 80.069299 105.848474 105.843128 105.840329 495.240809</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.117338569911D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2383.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T06:05:14.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.368428 -0.196416 -0.294171 -0.197640 -0.030364 0.035078 0.023650 0.185359 -0.233369 0.200830 -0.341667 -0.254144 -0.425410 -0.683879 -0.687952 -0.865695 0.229590 0.227446 0.290999 0.217846 0.226355 0.208968 0.245895 0.235425 0.222187 0.257309 0.227915 0.276089 0.276308 0.255029</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="59">-14.01484 -10.03238 -10.02706 -10.00789 -9.96355 -9.96234 -9.95509 -9.94385 -9.92757 -9.89661 -9.89282 -7.70829 -5.73146 -5.72581 -5.71823 -1.00663 -0.99964 -0.92579 -0.92326 -0.83056 -0.76574 -0.72661 -0.70862 -0.69034 -0.64081 -0.61320 -0.59009 -0.57086 -0.56715 -0.51860 -0.50084 -0.47932 -0.46824 -0.44451 -0.42141 -0.41804 -0.40864 -0.40103 -0.39649 -0.38796 -0.38512 -0.36590 -0.35813 -0.35335 -0.35092 -0.34757 -0.34308 -0.32660 -0.31350 -0.31174 -0.30044 -0.29442 -0.28681 -0.26867 -0.25284 -0.24352 -0.22493 -0.21582 -0.21025</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.09680 -0.07139 -0.01568 -0.00447 0.02827 0.04213 0.05355 0.08401 0.08501 0.09422 0.09739 0.10536 0.12138 0.13104 0.14598 0.14741 0.15479 0.15535 0.16070 0.16746 0.16985 0.17503 0.17974 0.18624 0.19225 0.19541 0.19913 0.20389 0.21678 0.22266 0.23234 0.24091 0.24480 0.25593 0.25909 0.26930 0.27028 0.27215 0.27677 0.28833 0.29412 0.30325 0.31051 0.32997 0.33509 0.33752 0.34797 0.35194 0.35706 0.36449 0.38160 0.39452 0.40714 0.42406 0.43493 0.44627 0.45373 0.46765 0.47489 0.48927 0.50480 0.52470 0.53753 0.54870 0.55928 0.59388 0.59735 0.63510 0.64524 0.67645 0.67896 0.71385 0.72788 0.73766 0.76224 0.79108 0.80717 0.81554 0.82095 0.82963 0.85038 0.87110 0.88859 0.90734 0.92526 0.93656 0.94953 0.96031 0.97555 1.00203 1.03416 1.05013 1.06486 1.07094 1.07796 1.08367 1.08900 1.10540 1.11144 1.11211 1.13036 1.18363 1.20408 1.24633 1.27794 1.29228 1.31302 1.42714 1.43355 1.68792 1.76433 1.77669 5.10673 5.11799 5.18845 7.41894 22.31670 22.42489 22.48653 22.49405 22.54023 22.56259 22.58090 22.61498 22.62176 22.69368 31.50488 31.53048 41.51360 41.54140 41.56254 191.67293</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="196">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="196">-88.10719 -18.81428 -18.80066 -18.75716 -14.02269 -14.01484 -10.03238 -10.02706 -10.00789 -9.96355 -9.96234 -9.95509 -9.94385 -9.92757 -9.89661 -9.89282 -7.70829 -5.73146 -5.72581 -5.71823 -1.00663 -0.99964 -0.92579 -0.92326 -0.83056 -0.76574 -0.72661 -0.70862 -0.69034 -0.64081 -0.61320 -0.59009 -0.57086 -0.56715 -0.51860 -0.50084 -0.47932 -0.46824 -0.44451 -0.42141 -0.41804 -0.40864 -0.40103 -0.39649 -0.38796 -0.38512 -0.36590 -0.35813 -0.35335 -0.35092 -0.34757 -0.34308 -0.32660 -0.31350 -0.31174 -0.30044 -0.29442 -0.28681 -0.26867 -0.25284 -0.24352 -0.22493 -0.21582 -0.21025 -0.09680 -0.07139 -0.01568 -0.00447 0.02827 0.04213 0.05355 0.08401 0.08501 0.09422 0.09739 0.10536 0.12138 0.13104 0.14598 0.14741 0.15479 0.15535 0.16070 0.16746 0.16985 0.17503 0.17974 0.18624 0.19225 0.19541 0.19913 0.20389 0.21678 0.22266 0.23234 0.24091 0.24480 0.25593 0.25909 0.26930 0.27028 0.27215 0.27677 0.28833 0.29412 0.30325 0.31051 0.32997 0.33509 0.33752 0.34797 0.35194 0.35706 0.36449 0.38160 0.39452 0.40714 0.42406 0.43493 0.44627 0.45373 0.46765 0.47489 0.48927 0.50480 0.52470 0.53753 0.54870 0.55928 0.59388 0.59735 0.63510 0.64524 0.67645 0.67896 0.71385 0.72788 0.73766 0.76224 0.79108 0.80717 0.81554 0.82095 0.82963 0.85038 0.87110 0.88859 0.90734 0.92526 0.93656 0.94953 0.96031 0.97555 1.00203 1.03416 1.05013 1.06486 1.07094 1.07796 1.08367 1.08900 1.10540 1.11144 1.11211 1.13036 1.18363 1.20408 1.24633 1.27794 1.29228 1.31302 1.42714 1.43355 1.68792 1.76433 1.77669 5.10673 5.11799 5.18845 7.41894 22.31670 22.42489 22.48653 22.49405 22.54023 22.56259 22.58090 22.61498 22.62176 22.69368 31.50488 31.53048 41.51360 41.54140 41.56254 191.67293</array>
                        <matrix cols="196"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.299207 -0.209096 -0.299686 -0.224691 -0.010358 0.040569 0.050624 0.183696 -0.227887 0.194244 -0.347054 -0.256330 -0.404598 -0.671859 -0.665222 -0.823909 0.224758 0.225042 0.294896 0.222357 0.234583 0.206477 0.237676 0.236766 0.217027 0.249942 0.226602 0.274741 0.274576 0.246908</array>
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                            dictRef="x:d"
                            size="3">3.54777511e-01 -8.49164061e-01 2.66412355e-01</array>
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.7063307,-9.3979129,-4.3084177,-10.388657,2.3523002,1.7680314</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N2O3S1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3547775 -0.8491641 0.2664124</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="3.53845804"
                        y3="2.30538259"
                        z3="-0.76234569">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000073239 0.000010053 -0.000010582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000025746 0.000013218 0.000011164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000058685 -0.000045853 0.000035472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032125 0.000094595 -0.000017593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000004925 -0.000038688 0.000009876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001860 -0.000015835 0.000009741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013188 0.000021690 0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001461 -0.000013372 -0.000006284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010674 0.000015773 -0.000003622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000100339 -0.000070794 0.000000373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000013180 -0.000012691 -0.000020750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000026894 0.000002656 0.000004097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000052120 0.000058417 -0.000017588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000030438 0.000019397 -0.000005390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002017 0.000011004 -0.000049962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000048803 -0.000052384 0.000010915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005900 -0.000001931 -0.000002570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001258 -0.000003404 0.000004318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003224 0.000003094 0.000003165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007873 -0.000003125 0.000000417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000633 -0.000004555 0.000005187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006790 0.000003004 0.000008300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009449 -0.000000062 0.000007931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006820 -0.000004920 0.000003994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000005340 -0.000005475 0.000016293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000006422 -0.000003790 0.000011811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002366 -0.000001165 0.000006831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008488 0.000006724 -0.000005219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008250 0.000009570 -0.000005161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005420 0.000008850 -0.000006813</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.49028986"
                        y3="-1.72047153"
                        z3="-0.09988401"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.90424628"
                        y3="0.81611128"
                        z3="-0.89213702"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.291626"
                        y3="-1.34155004"
                        z3="-0.2348894"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.84040219"
                        y3="0.17421219"
                        z3="-0.41340458"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.86695044"
                        y3="2.34214756"
                        z3="-0.93977728"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58705627"
                        y3="0.38902125"
                        z3="-0.5989924"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.59939604"
                        y3="-0.38611378"
                        z3="-0.36732129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.75039564"
                        y3="-2.49815828"
                        z3="0.13072715"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96106238"
                        y3="-0.17200981"
                        z3="-0.54132015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.36329443"
                        y3="1.76348714"
                        z3="-0.88584039"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.33779999"
                        y3="0.40343787"
                        z3="-0.83503081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.91879658"
                        y3="1.5025824"
                        z3="-0.69302441"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.31011614"
                        y3="-3.93344172"
                        z3="0.39458391"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.89927452"
                        y3="0.58165402"
                        z3="0.57896643"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6679993"
                        y3="0.85350003"
                        z3="-0.37405581"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.3883607"
                        y3="-2.40303931"
                        z3="-0.76626075"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.28530029"
                        y3="-2.04880202"
                        z3="0.98660159"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.21974639"
                        y3="2.41382248"
                        z3="-1.07752988"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.82795528"
                        y3="1.07055702"
                        z3="-1.56232887"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41566587"
                        y3="-0.64673764"
                        z3="-1.16699093"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19739009"
                        y3="-4.56797989"
                        z3="0.57364297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65483865"
                        y3="-3.98674454"
                        z3="1.27999327"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.75647139"
                        y3="-4.33910682"
                        z3="-0.46868065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.9812776"
                        y3="0.35245137"
                        z3="0.58166787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.40103275"
                        y3="-0.10196475"
                        z3="1.28649524"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.76552721"
                        y3="1.62000708"
                        z3="0.92837079"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.54191778"
                        y3="0.06894941"
                        z3="-1.13308075"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4328981"
                        y3="0.4538035"
                        z3="0.62222161"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.68988573"
                        y3="1.26269394"
                        z3="-0.40017475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295709</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O3S)]</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="3.53846"
                        y3="2.30538"
                        z3="-0.76235"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.49029"
                        y3="-1.72047"
                        z3="-0.09988"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.90425"
                        y3="0.81611"
                        z3="-0.89214"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.29163"
                        y3="-1.34155"
                        z3="-0.23489"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.8404"
                        y3="0.17421"
                        z3="-0.41341"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.86695"
                        y3="2.34215"
                        z3="-0.93978"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.58706"
                        y3="0.38902"
                        z3="-0.59899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5994"
                        y3="-0.38611"
                        z3="-0.36732"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7504"
                        y3="-2.49816"
                        z3="0.13073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.96106"
                        y3="-0.17201"
                        z3="-0.54132"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.36329"
                        y3="1.76349"
                        z3="-0.88584"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.3378"
                        y3="0.40344"
                        z3="-0.83503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9188"
                        y3="1.50258"
                        z3="-0.69302"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.31012"
                        y3="-3.93344"
                        z3="0.39458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.89928"
                        y3="0.58165"
                        z3="0.57897"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.6680"
                        y3="0.8535"
                        z3="-0.37406"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.38836"
                        y3="-2.40304"
                        z3="-0.76626"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.2853"
                        y3="-2.0488"
                        z3="0.9866"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.21975"
                        y3="2.41382"
                        z3="-1.07753"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.82796"
                        y3="1.07056"
                        z3="-1.56233"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41567"
                        y3="-0.64674"
                        z3="-1.16699"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19739"
                        y3="-4.56798"
                        z3="0.57364"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.65484"
                        y3="-3.98675"
                        z3="1.27999"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.75647"
                        y3="-4.33911"
                        z3="-0.46868"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.98128"
                        y3="0.35245"
                        z3="0.58167"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.40103"
                        y3="-0.10197"
                        z3="1.2865"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.76553"
                        y3="1.62001"
                        z3="0.92837"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.54192"
                        y3="0.06895"
                        z3="-1.13308"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.4329"
                        y3="0.4538"
                        z3="0.62222"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.68989"
                        y3="1.26269"
                        z3="-0.40018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C10H14N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.1835999999999</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/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/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-8027.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=000295709-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">000295709</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000122 0.000032 0.125041 0.031447</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.036911e-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">1197.4611305978</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">452</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="3.538458"
                                 y3="2.305383"
                                 z3="-0.762346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.49029"
                                 y3="-1.720472"
                                 z3="-0.099884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.904246"
                                 y3="0.816111"
                                 z3="-0.892137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.291626"
                                 y3="-1.34155"
                                 z3="-0.234889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.840402"
                                 y3="0.174212"
                                 z3="-0.413405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.86695"
                                 y3="2.342148"
                                 z3="-0.939777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.587056"
                                 y3="0.389021"
                                 z3="-0.598992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.599396"
                                 y3="-0.386114"
                                 z3="-0.367321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.750396"
                                 y3="-2.498158"
                                 z3="0.130727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.961062"
                                 y3="-0.17201"
                                 z3="-0.54132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.363294"
                                 y3="1.763487"
                                 z3="-0.88584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.3378"
                                 y3="0.403438"
                                 z3="-0.835031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.918797"
                                 y3="1.502582"
                                 z3="-0.693024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.310116"
                                 y3="-3.933442"
                                 z3="0.394584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.899275"
                                 y3="0.581654"
                                 z3="0.578966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.667999"
                                 y3="0.8535"
                                 z3="-0.374056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.388361"
                                 y3="-2.403039"
                                 z3="-0.766261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.2853"
                                 y3="-2.048802"
                                 z3="0.986602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.219746"
                                 y3="2.413822"
                                 z3="-1.07753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.827955"
                                 y3="1.070557"
                                 z3="-1.562329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.415666"
                                 y3="-0.646738"
                                 z3="-1.166991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.19739"
                                 y3="-4.56798"
                                 z3="0.573643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.654839"
                                 y3="-3.986745"
                                 z3="1.279993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.756471"
                                 y3="-4.339107"
                                 z3="-0.468681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.981278"
                                 y3="0.352451"
                                 z3="0.581668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.401033"
                                 y3="-0.101965"
                                 z3="1.286495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.765527"
                                 y3="1.620007"
                                 z3="0.928371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.541918"
                                 y3="0.068949"
                                 z3="-1.133081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.432898"
                                 y3="0.453803"
                                 z3="0.622222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.689886"
                                 y3="1.262694"
                                 z3="-0.400175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.092906 0.000000 6.613865 4.311008 0.000000 6.896971 2.810848 2.337259 0.000000 2.747188 2.347536 4.811746 4.404890 0.000000 2.677646 4.165594 4.068535 4.903376 2.434055 0.000000 4.551812 2.420691 2.374386 2.456218 2.444000 2.458653 0.000000 4.004783 1.365261 3.741161 3.047688 1.362419 2.800483 1.436027 0.000000 5.202764 1.498614 5.804853 4.220114 2.728689 5.035377 3.785759 2.456335 0.000000 6.035814 2.932870 1.410337 1.253394 3.819340 3.804919 1.485252 2.575279 4.431426 0.000000 3.941138 3.672098 2.711826 3.712608 2.757765 1.360609 1.421797 2.411725 4.864433 2.533319 0.000000 8.102970 5.325588 1.492862 2.755355 6.196813 5.555087 3.758191 5.021758 6.813081 2.462984 4.201073 0.000000 1.809032 3.574986 4.875719 5.101631 1.359742 1.368262 2.743749 2.326816 4.088135 4.228543 2.305036 6.353998 0.000000 6.725097 2.411193 6.478792 4.481817 4.219819 6.431170 4.823913 3.697182 1.524305 5.071971 6.074108 7.226302 5.577073 0.000000 8.715830 5.899833 2.489830 3.340794 6.824519 6.217336 4.474363 5.662810 7.341954 3.233596 4.910958 1.531797 6.996583 7.679624 0.000000 1.880052 4.914647 7.590040 7.298903 2.908313 4.121175 5.280335 4.253260 4.472228 6.710000 5.138473 9.028813 2.842738 5.897542 9.618466 0.000000 4.846852 2.124295 6.196004 4.828187 2.658381 4.986141 4.083710 2.725351 1.104823 4.893421 4.994581 7.288504 3.934429 2.202795 7.989222 3.994449 0.000000 4.856763 2.123750 6.218422 4.789624 2.664535 5.000309 4.087483 2.727620 1.104792 4.887585 5.005461 7.293647 3.945605 2.203029 7.661826 3.993996 1.791266 0.000000 4.769864 4.579563 2.329075 3.995221 3.849860 2.092466 2.174653 3.413695 5.865934 2.742918 1.092333 3.717891 3.290692 6.989641 4.431676 6.131478 6.026398 6.038295 0.000000 8.494800 6.181611 2.052938 3.743437 6.825719 5.868258 4.402015 5.745091 7.673126 3.287173 4.568478 1.101936 6.816231 8.157538 2.197557 9.572473 8.048280 8.174708 3.880536 0.000000 8.493930 5.134202 2.121288 2.421389 6.354545 6.073804 4.006704 5.085100 6.567507 2.577191 4.723341 1.104142 6.705941 6.784211 2.188879 9.240802 7.038463 7.176816 4.425939 1.809800 0.000000 7.129267 3.387644 7.560664 5.587024 4.856963 7.197943 5.805176 4.574604 2.163363 6.153082 6.983886 8.331150 6.207558 1.105421 8.768205 6.032784 2.553191 2.554314 7.946619 9.258021 7.882795 0.000000 7.216459 2.658407 6.360241 4.239526 4.646151 6.710235 4.921404 3.959957 2.176453 4.971149 6.228370 6.976638 5.968509 1.102805 7.225641 6.501485 3.114543 2.549530 7.073842 7.982238 6.546251 1.793385 0.000000 7.209365 2.657840 6.336911 4.281460 4.641983 6.698754 4.917036 3.957411 2.176297 4.975436 6.218484 6.969759 5.960425 1.102866 7.569605 6.501705 2.549505 3.114589 7.062449 7.851519 6.393139 1.793062 1.786715 0.000000 9.810489 6.829547 3.443139 4.141248 7.886737 7.291908 5.522040 6.689643 8.252763 4.206935 5.975479 2.170404 8.084481 8.459805 1.106016 10.703810 8.914062 8.617790 5.447419 2.538219 2.550946 9.544701 7.959543 8.277150 0.000000 8.545677 5.335415 2.798155 2.881107 6.474677 6.219455 4.282820 5.274480 6.702061 3.049471 4.949978 2.181812 6.814200 6.934908 1.102804 9.269179 7.456851 6.970449 4.694506 3.110124 2.513282 7.999540 6.376002 6.901729 1.788980 0.000000 8.502025 6.311871 2.724861 4.030407 6.894127 5.977981 4.616036 5.872456 7.749372 3.638178 4.763570 2.184623 6.879164 8.248585 1.103698 9.553809 8.380620 7.948441 4.150463 2.551348 3.106618 9.321976 7.806387 8.243498 1.790238 1.796189 0.000000 2.479115 4.548100 7.487434 7.035167 2.797714 4.325528 5.166631 4.041899 3.997480 6.534293 5.195545 8.891013 3.021542 5.366324 9.608855 1.098879 3.298953 3.751033 6.220795 9.433027 8.986193 5.469079 6.113997 5.848247 10.665758 9.266063 9.658359 0.000000 2.478992 4.559942 7.500549 7.012642 2.805660 4.326855 5.166769 4.047270 4.018888 6.529027 5.195477 8.891078 3.024982 5.389945 9.333149 1.098909 3.777507 3.317828 6.219583 9.534991 9.094480 5.497105 5.867270 6.138255 10.414748 8.876287 9.277111 1.800302 0.000000 2.418059 6.002104 8.619778 8.397258 4.000437 4.971630 6.340570 5.350957 5.472243 7.785583 6.093246 10.073823 3.790042 6.842065 10.656119 1.101079 4.946886 4.947763 7.037536 10.583596 10.312910 6.866048 7.465338 7.464814 11.747707 10.321521 10.545538 1.811079 1.810972 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O3S</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="-3.575469"
                                 y3="-1.818815"
                                 z3="0.087468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.094617"
                                 y3="1.896181"
                                 z3="-0.054532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.982638"
                                 y3="-1.104689"
                                 z3="-0.38631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.625215"
                                 y3="1.192251"
                                 z3="-0.143213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.648942"
                                 y3="0.138095"
                                 z3="0.009737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.930008"
                                 y3="-2.184455"
                                 z3="-0.106523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.734664"
                                 y3="-0.37576"
                                 z3="-0.156123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.354224"
                                 y3="0.555859"
                                 z3="-0.063483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.256459"
                                 y3="2.838269"
                                 z3="0.037322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.161986"
                                 y3="0.030095"
                                 z3="-0.219429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.356222"
                                 y3="-1.746131"
                                 z3="-0.175395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.453226"
                                 y3="-0.850357"
                                 z3="-0.42269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.877763"
                                 y3="-1.202069"
                                 z3="-0.012616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.65704"
                                 y3="4.239666"
                                 z3="0.020342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.035631"
                                 y3="-0.822203"
                                 z3="0.99379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.53048"
                                 y3="-0.203674"
                                 z3="0.205234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.928247"
                                 y3="2.648501"
                                 z3="-0.819022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.809827"
                                 y3="2.61911"
                                 z3="0.968084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.131766"
                                 y3="-2.511827"
                                 z3="-0.249096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.846473"
                                 y3="-1.691936"
                                 z3="-1.015449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.632895"
                                 y3="0.103957"
                                 z3="-0.948173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.465296"
                                 y3="4.991002"
                                 z3="0.08494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.027116"
                                 y3="4.384532"
                                 z3="0.873057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.089956"
                                 y3="4.412718"
                                 z3="-0.909595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.135529"
                                 y3="-0.718098"
                                 z3="0.942235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.635507"
                                 y3="0.032682"
                                 z3="1.564096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.802232"
                                 y3="-1.755512"
                                 z3="1.534724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.344498"
                                 y3="0.406155"
                                 z3="-0.689783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.223361"
                                 y3="0.346674"
                                 z3="1.105454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.59064"
                                 y3="-0.494515"
                                 z3="0.267261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C10H14N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.1835999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O3S/c1-4-14-8-7(9(13)15-5-2)6-11-10(12-8)16-3/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,9,12,11,7,8,10,13,6,5,4,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.1/rA:30SOOO1N2N2C3C3CC3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;;s2s5s7;s2;s3s4s7;s6s7;s3;s1s5s6;s9;s12;s1;s9;s9;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6457389 0.2699166 0.1950034</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= 8256 NPrTT= 41418 LenC2= 7263 LenP2D= 23139.</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= 196 RedAO= T EigKep= 1.27D-03 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30.</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">-1121.35999027915</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.16868891201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.191301367141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.48109464501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312405732998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.54950765083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068413005821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.68256855541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133060904580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70183125541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019262700008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70360943164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001778176229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70421212899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000602697343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70424837466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036245669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425139699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003022333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425636046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004963471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425619791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000162546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425655169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000353776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425662955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425668414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425668647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425668666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425668668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.70425668667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1121.70425669</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">1.117338657519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.031265024737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.594760979934e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   939524096 MDV=   753017092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753017092 LenY=   752978235</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=  19306 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523596 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=190202029.</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= 19306 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 5.44D+02 1.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 2.27D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 9.32D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 5.32D-04 2.78D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 1.08D-07 8.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 2.53D-11 5.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 4.82D-15 1.46D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.08D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 438 with 93 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 165.29 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">242.539 6.631 169.618 -5.266 1.626 83.716</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">415.217 41.995 350.735 -15.481 6.231 129.188</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">PT1558.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T06:11:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-88.10719 -18.81428 -18.80066 -18.75717 -14.02269 -14.01484 -10.03239 -10.02706 -10.00789 -9.96355 -9.96233 -9.95509 -9.94384 -9.92756 -9.89661 -9.89282 -7.70830 -5.73147 -5.72582 -5.71824 -1.00663 -0.99964 -0.92580 -0.92326 -0.83056 -0.76574 -0.72661 -0.70862 -0.69034 -0.64081 -0.61320 -0.59009 -0.57086 -0.56715 -0.51860 -0.50084 -0.47932 -0.46824 -0.44451 -0.42141 -0.41804 -0.40863 -0.40103 -0.39649 -0.38796 -0.38512 -0.36589 -0.35813 -0.35335 -0.35092 -0.34757 -0.34308 -0.32660 -0.31350 -0.31175 -0.30044 -0.29442 -0.28681 -0.26867 -0.25285 -0.24352 -0.22494 -0.21582 -0.21026</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.09680 -0.07139 -0.01568 -0.00446 0.02826 0.04213 0.05355 0.08401 0.08501 0.09421 0.09740 0.10536 0.12138 0.13106 0.14599 0.14742 0.15480 0.15536 0.16071 0.16747 0.16985 0.17504 0.17975 0.18624 0.19225 0.19543 0.19913 0.20389 0.21679 0.22271 0.23235 0.24089 0.24482 0.25595 0.25911 0.26930 0.27029 0.27216 0.27679 0.28835 0.29413 0.30327 0.31052 0.32997 0.33510 0.33756 0.34799 0.35193 0.35710 0.36450 0.38162 0.39454 0.40714 0.42410 0.43494 0.44626 0.45373 0.46764 0.47490 0.48929 0.50478 0.52471 0.53752 0.54872 0.55928 0.59390 0.59733 0.63512 0.64523 0.67645 0.67896 0.71385 0.72788 0.73766 0.76226 0.79109 0.80717 0.81554 0.82095 0.82964 0.85038 0.87110 0.88860 0.90733 0.92524 0.93655 0.94951 0.96030 0.97556 1.00204 1.03417 1.05012 1.06487 1.07094 1.07796 1.08367 1.08900 1.10540 1.11144 1.11211 1.13037 1.18364 1.20409 1.24633 1.27795 1.29228 1.31302 1.42716 1.43356 1.68792 1.76432 1.77669 5.10673 5.11799 5.18843 7.41892 22.31670 22.42489 22.48653 22.49405 22.54024 22.56259 22.58090 22.61498 22.62176 22.69369 31.50488 31.53048 41.51360 41.54140 41.56253 191.67292</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.299201 -0.209117 -0.299696 -0.224687 -0.010445 0.040507 0.050697 0.183736 -0.227962 0.194231 -0.347028 -0.256311 -0.404457 -0.671760 -0.665176 -0.823908 0.224765 0.225039 0.294865 0.222356 0.234586 0.206452 0.237656 0.236738 0.217015 0.249919 0.226582 0.274728 0.274577 0.246899</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.299201 -0.209117 -0.299696 -0.224687 -0.010445 0.040507 0.050697 0.183736 0.221842 0.194231 -0.052163 0.200630 -0.404457 0.009085 0.028340 -0.027705</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">-2.53194959e-01 9.18069732e-01 1.04461695e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42538502e+02 6.63147671e+00 1.69618002e+02 -5.26641275e+00 1.62622039e+00 8.37155650e+01</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">-2.3688 0.0021 0.0021 0.0025 2.4836 4.8748 19.1421 38.0719 54.4284</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">18.7027 38.0450 54.4088 62.5897 75.9170 94.2146 99.5033 112.6741 116.5420 121.7914 181.0746 196.5941 213.8338 238.1053 265.5060 279.8983 291.1713 325.3368 349.1630 360.2635 422.3821 444.3928 489.1364 536.7810 624.7150 649.4386 661.6327 692.4736 712.3438 741.4867 788.4456 801.3439 813.3504 824.0788 835.0705 926.8929 958.8772 978.6906 979.2501 995.1270 1014.5269 1030.8094 1094.8803 1110.4564 1131.1027 1140.3268 1154.7626 1216.5338 1244.4982 1263.1473 1279.2459 1280.6130 1305.0901 1335.2158 1353.1451 1358.1222 1387.4416 1389.2243 1402.3440 1436.9081 1450.6834 1457.1106 1460.2992 1462.3810 1466.0224 1480.9092 1484.3871 1493.1272 1531.2394 1627.4272 2992.3157 2998.7367 3010.2217 3023.4615 3028.9758 3071.8412 3087.5642 3091.9654 3095.8848 3113.6690 3117.7358 3147.7587 3153.0472 3184.1792</array>
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</module>
