<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-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="2.16337"
                        y3="-0.74625"
                        z3="0.04576"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.54317"
                        y3="-0.53758"
                        z3="-0.33311"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.69054"
                        y3="0.27847"
                        z3="0.79452"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.92115"
                        y3="1.59942"
                        z3="-0.84864"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.67071"
                        y3="-1.79385"
                        z3="0.21514"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.46536"
                        y3="0.90537"
                        z3="-0.33221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.31441"
                        y3="-1.11326"
                        z3="1.1739"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4474"
                        y3="1.23305"
                        z3="0.76636"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09055"
                        y3="-2.09751"
                        z3="-1.14946"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63666"
                        y3="1.8658"
                        z3="-0.34995"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.75488"
                        y3="0.37968"
                        z3="-0.14887"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.0427"
                        y3="-2.73865"
                        z3="0.68881"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.96783"
                        y3="0.87112"
                        z3="-1.33089"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.25512"
                        y3="-1.71892"
                        z3="1.23722"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.10955"
                        y3="-1.07222"
                        z3="2.20372"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.93145"
                        y3="1.20814"
                        z3="1.77352"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.06504"
                        y3="2.27104"
                        z3="0.6489"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.83149"
                        y3="-2.69438"
                        z3="-1.0678"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.19145"
                        y3="-1.1942"
                        z3="-1.70679"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.79378"
                        y3="-2.65802"
                        z3="-1.77856"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.31429"
                        y3="2.88812"
                        z3="-0.58709"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.16743"
                        y3="1.90495"
                        z3="0.61186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.38084"
                        y3="1.58357"
                        z3="-1.11026"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.82283"
                        y3="1.71954"
                        z3="-1.29881"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.53212"
                        y3="2.45547"
                        z3="-0.48518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
               </bondArray>
               <formula concise="C7H14N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</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/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/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-10277.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=000251646.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">000251646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 14 14 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="25">31.9720718 15.9949146 14.0030740 14.0030740 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="25">0 0 2 2 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="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 6 11 7 8 11 11 24 25 7 9 12 8 10 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8314 1.8325 1.2234 1.4907 1.4856 1.4259 1.416 1.0149 1.0081 1.5339 1.5136 1.1204 1.5331 1.5148 1.1163 1.1206 1.1144 1.1177 1.1124 1.1014 1.0982 1.0975 1.0979 1.0992 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 7 7 8 11 11 24 1 1 1 7 7 9 1 1 1 8 8 10 3 3 3 5 5 14 3 3 3 6 6 16 5 5 5 18 18 19 6 6 6 21 21 22 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 8 11 11 24 25 25 7 9 12 9 12 12 8 10 13 10 13 13 5 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">102.9548 114.2956 115.0232 120.9061 115.1797 120.5291 113.7194 109.1131 110.1074 104.5278 113.9768 108.852 109.8295 107.3227 106.2202 109.0661 112.7233 110.5912 110.7081 114.6579 107.8876 107.264 109.5508 110.4631 106.6807 112.6339 107.4777 109.7731 110.6935 110.6096 105.3553 111.2701 113.0126 111.9415 105.5692 107.5864 107.08 111.4617 112.6869 111.6108 107.3136 106.7439 106.6827 121.8295 119.7196 118.4091</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 6 6 5 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 24 24 25 25 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">7 9 12 8 10 13 5 14 15 5 14 15 6 16 17 6 16 17 2 4 2 4 2 3 2 3 3 14 15 3 14 15 3 14 15 18 19 20 18 19 20 18 19 20 3 16 17 3 16 17 3 16 17 21 22 23 21 22 23 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">-50.2331 75.5596 -166.5332 53.6133 174.4199 -66.2274 -61.8851 175.7652 61.1734 84.4862 -37.8635 -152.4553 65.9339 -56.2523 -170.3447 -78.2722 159.5416 45.4492 20.2805 -162.0759 164.2446 -18.1118 14.3491 -163.3457 156.8423 -20.8525 55.3265 176.7706 -65.9953 -68.1997 53.2443 170.4785 168.8331 -69.7228 47.5113 -177.7745 -59.2022 61.8033 -54.7886 63.7838 -175.2107 67.6441 -173.7836 -52.778 -62.5721 57.7816 174.1714 -179.1776 -58.8238 57.5659 56.2906 176.6443 -66.9659 179.056 -60.2176 59.8007 -63.6845 57.0419 177.0601 60.7832 -178.4904 -58.4721</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 23708 LenC2= 4680 LenP2D= 16004.</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= 146 RedAO= T EigKep= 2.75D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 12 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="69">0.00138 0.00202 0.00568 0.00592 0.00633 0.00871 0.01206 0.01480 0.01521 0.03164 0.03836 0.04307 0.04436 0.04676 0.05325 0.05457 0.05661 0.05668 0.05730 0.05759 0.05967 0.06420 0.07143 0.07833 0.08934 0.09120 0.09489 0.09940 0.13171 0.14511 0.15332 0.15909 0.15983 0.16011 0.16028 0.16043 0.16102 0.16370 0.17360 0.19558 0.20869 0.21233 0.23475 0.25158 0.25739 0.27502 0.29406 0.30313 0.31086 0.31494 0.31680 0.31821 0.31902 0.32076 0.32277 0.33044 0.33262 0.33579 0.33679 0.33803 0.33957 0.33996 0.35161 0.39742 0.42798 0.45720 0.48503 0.50606 0.87283</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.31222126D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00190106 0.00000226 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000253 0.00000216 0.00000216</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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="133">3.62918 3.60862 2.40630 2.78951 2.78280 2.64848 2.63821 1.92077 1.91820 2.92154 2.90478 2.08991 2.92148 2.90293 2.08790 2.08639 2.09355 2.09806 2.08929 2.09090 2.08664 2.08438 2.09190 2.08886 2.08607 1.72018 2.01333 2.06268 2.20640 2.01361 2.18947 2.07995 1.91414 1.94858 1.78768 1.98260 1.89154 1.92866 1.91179 1.87681 1.86910 1.95703 1.91596 1.93061 1.96474 1.86550 1.90354 1.91679 1.90883 1.90327 1.97312 1.89937 1.93558 1.88536 1.90752 1.85868 1.92330 1.94165 1.93467 1.87274 1.90012 1.88966 1.92778 1.93770 1.93805 1.89040 1.88358 1.88450 2.13273 2.09874 2.05171 -0.89088 1.32241 -2.89692 0.88738 3.01831 -1.18947 -1.16282 3.01441 0.95909 1.93907 -0.16688 -2.22220 1.16653 -0.92825 -2.96725 -1.93157 2.25683 0.21783 0.05321 -3.09122 -3.13297 0.00579 0.02521 -3.11360 -3.09754 0.04683 1.05314 3.12940 -1.06575 -1.14082 0.93544 3.02347 2.99176 -1.21517 0.87286 3.09216 -1.11613 0.98754 -1.01549 1.05941 -3.12011 1.11467 -3.09362 -0.98995 -1.05685 1.04593 3.06148 -3.13905 -1.03626 0.97929 0.99081 3.09360 -1.17404 3.09406 -1.09175 1.00502 -1.08652 1.01086 3.10762 1.05856 -3.12725 -1.03049</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="133">0.00000 -0.00003 -0.00009 -0.00002 -0.00006 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="133">0.00021 0.00031 -0.00010 0.00009 -0.00002 0.00016 0.00003 0.00004 0.00000 -0.00001 -0.00016 -0.00001 -0.00009 -0.00016 0.00000 -0.00004 -0.00001 -0.00007 0.00003 0.00005 0.00006 0.00002 0.00006 0.00004 0.00007 0.00006 0.00002 0.00001 -0.00016 -0.00005 0.00000 -0.00003 -0.00014 -0.00007 -0.00018 -0.00003 0.00025 0.00016 -0.00023 -0.00017 0.00000 0.00030 -0.00001 0.00009 0.00011 0.00014 -0.00008 -0.00006 0.00006 -0.00017 -0.00005 -0.00021 -0.00005 0.00001 0.00045 -0.00015 0.00003 0.00013 0.00014 -0.00023 0.00000 -0.00009 0.00022 0.00009 0.00006 -0.00013 -0.00014 -0.00011 0.00007 0.00000 -0.00007 0.00000 -0.00020 -0.00014 0.00025 0.00038 0.00039 0.00003 -0.00005 0.00012 -0.00335 -0.00343 -0.00327 0.00024 0.00040 0.00075 0.00394 0.00411 0.00445 0.00197 0.00140 -0.00183 -0.00239 -0.00039 0.00017 0.00203 0.00258 -0.00018 0.00001 -0.00019 0.00004 0.00024 0.00003 -0.00033 -0.00013 -0.00034 0.00110 0.00092 0.00098 0.00083 0.00065 0.00071 0.00125 0.00107 0.00114 -0.00031 -0.00060 -0.00055 -0.00014 -0.00043 -0.00037 -0.00045 -0.00075 -0.00069 -0.00021 -0.00018 -0.00022 -0.00043 -0.00039 -0.00043 -0.00016 -0.00013 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="133">-0.00001 -0.00019 -0.00003 -0.00019 -0.00009 -0.00014 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00005 0.00006 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00013 -0.00019 0.00004 -0.00009 0.00007 -0.00002 0.00004 0.00007 0.00008 -0.00004 -0.00015 -0.00001 0.00004 0.00002 0.00003 -0.00015 0.00003 0.00002 -0.00006 -0.00006 -0.00012 0.00005 0.00005 0.00014 0.00004 0.00007 -0.00006 -0.00002 -0.00007 0.00004 -0.00006 -0.00003 0.00002 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00010 0.00025 -0.00014 -0.00002 0.00001 0.00008 -0.00006 -0.00020 -0.00014 0.00008 0.00010 0.00003 -0.00036 -0.00035 -0.00042 -0.00013 -0.00018 -0.00023 0.00036 0.00031 0.00026 0.00067 0.00050 0.00017 0.00000 -0.00021 -0.00004 0.00209 0.00226 -0.00004 -0.00012 0.00012 -0.00013 -0.00021 0.00003 0.00001 -0.00007 0.00017 -0.00016 -0.00013 -0.00014 -0.00008 -0.00005 -0.00006 -0.00030 -0.00027 -0.00028 0.00016 0.00025 0.00025 0.00019 0.00029 0.00029 0.00024 0.00033 0.00033 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00009 -0.00008 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="133">0.00020 0.00013 -0.00014 -0.00010 -0.00011 0.00002 0.00004 0.00006 0.00003 0.00004 -0.00019 -0.00005 -0.00003 -0.00013 0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00006 0.00009 0.00006 0.00006 0.00007 0.00006 0.00005 0.00015 -0.00018 -0.00013 -0.00013 0.00008 -0.00004 -0.00010 0.00000 -0.00009 -0.00007 0.00010 0.00016 -0.00019 -0.00015 0.00003 0.00016 0.00002 0.00011 0.00005 0.00007 -0.00021 -0.00001 0.00011 -0.00002 -0.00002 -0.00015 -0.00011 -0.00001 0.00038 -0.00012 -0.00003 0.00011 0.00016 -0.00016 0.00001 -0.00010 0.00022 0.00010 0.00003 -0.00013 -0.00014 -0.00010 -0.00004 0.00024 -0.00021 -0.00002 -0.00018 -0.00006 0.00018 0.00017 0.00025 0.00011 0.00005 0.00014 -0.00372 -0.00378 -0.00369 0.00011 0.00022 0.00052 0.00430 0.00442 0.00471 0.00264 0.00190 -0.00166 -0.00239 -0.00059 0.00013 0.00412 0.00484 -0.00022 -0.00010 -0.00007 -0.00009 0.00003 0.00006 -0.00032 -0.00020 -0.00017 0.00093 0.00079 0.00084 0.00075 0.00060 0.00066 0.00095 0.00081 0.00086 -0.00016 -0.00035 -0.00029 0.00005 -0.00015 -0.00009 -0.00022 -0.00041 -0.00035 -0.00025 -0.00020 -0.00024 -0.00048 -0.00043 -0.00047 -0.00026 -0.00021 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="133">3.62937 3.60875 2.40617 2.78941 2.78269 2.64850 2.63825 1.92083 1.91824 2.92158 2.90459 2.08985 2.92145 2.90280 2.08793 2.08636 2.09350 2.09801 2.08930 2.09096 2.08673 2.08444 2.09196 2.08893 2.08614 1.72023 2.01349 2.06250 2.20626 2.01348 2.18956 2.07991 1.91404 1.94858 1.78759 1.98253 1.89165 1.92881 1.91161 1.87667 1.86913 1.95719 1.91598 1.93072 1.96479 1.86557 1.90333 1.91678 1.90894 1.90325 1.97310 1.89922 1.93547 1.88536 1.90790 1.85856 1.92327 1.94176 1.93483 1.87258 1.90013 1.88957 1.92800 1.93780 1.93808 1.89028 1.88344 1.88440 2.13269 2.09898 2.05151 -0.89090 1.32222 -2.89697 0.88756 3.01849 -1.18923 -1.16271 3.01446 0.95924 1.93535 -0.17067 -2.22589 1.16664 -0.92803 -2.96674 -1.92727 2.26125 0.22254 0.05585 -3.08931 -3.13463 0.00340 0.02462 -3.11347 -3.09341 0.05168 1.05293 3.12930 -1.06582 -1.14090 0.93547 3.02353 2.99144 -1.21537 0.87269 3.09309 -1.11534 0.98838 -1.01474 1.06001 -3.11945 1.11562 -3.09282 -0.98909 -1.05701 1.04558 3.06119 -3.13899 -1.03641 0.97920 0.99059 3.09318 -1.17440 3.09382 -1.09194 1.00478 -1.08700 1.01043 3.10715 1.05830 -3.12746 -1.03074</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">0.000086 0.000017 0.007258 0.001902</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">-2.279905e-07</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 6 11 7 8 11 11 24 25 7 9 12 8 10 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9205 1.9096 1.2734 1.4761 1.4726 1.4015 1.3961 1.0164 1.0151 1.546 1.5371 1.1059 1.546 1.5362 1.1049 1.1041 1.1079 1.1102 1.1056 1.1065 1.1042 1.103 1.107 1.1054 1.1039</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">5 7 7 8 11 11 24 1 1 1 7 7 9 1 1 1 8 8 10 3 3 3 5 5 14 3 3 3 6 6 16 5 5 5 18 18 19 6 6 6 21 21 22 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">6 8 11 11 24 25 25 7 9 12 9 12 12 8 10 13 10 13 13 5 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 3 4 4</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">98.559 115.3554 118.1828 126.4171 115.3712 125.4477 119.1725 109.6722 111.6453 102.4266 113.5946 108.3775 110.5038 109.5377 107.5335 107.0917 112.1295 109.7765 110.6157 112.5714 106.8853 109.0645 109.8238 109.3679 109.0494 113.0515 108.8258 110.9004 108.0233 109.2928 106.4943 110.197 111.2485 110.8483 107.3003 108.8688 108.2698 110.4539 111.0221 111.0422 108.3121 107.9209 107.9738 122.1963 120.2489 117.5546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">6 6 6 5 5 5 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 24 24 25 25 1 1 1 9 9 9 12 12 12 1 1 1 7 7 7 12 12 12 1 1 1 10 10 10 13 13 13 1 1 1 8 8 8 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">7 9 12 8 10 13 5 14 15 5 14 15 6 16 17 6 16 17 2 4 2 4 2 3 2 3 3 14 15 3 14 15 3 14 15 18 19 20 18 19 20 18 19 20 3 16 17 3 16 17 3 16 17 21 22 23 21 22 23 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">-51.0437 75.7685 -165.9811 50.8429 172.9367 -68.1516 -66.6245 172.713 54.952 111.1008 -9.5618 -127.3228 66.8374 -53.1848 -170.011 -110.6708 129.307 12.4808 3.0488 -177.1138 -179.5059 0.3315 1.4446 -178.3961 -177.4759 2.6834 60.3407 179.3016 -61.0631 -65.3639 53.597 173.2322 171.415 -69.6241 50.0112 177.1676 -63.9496 56.5818 -58.1833 60.6995 -178.7691 63.8657 -177.2514 -56.7201 -60.5531 59.9275 175.4099 -179.854 -59.3734 56.1089 56.7694 177.25 -67.2676 177.2767 -62.5525 57.5833 -62.2529 57.9179 178.0537 60.6508 -179.1784</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.163365"
                                 y3="-0.746247"
                                 z3="0.045763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.543173"
                                 y3="-0.537584"
                                 z3="-0.333112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.690538"
                                 y3="0.27847"
                                 z3="0.79452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.921154"
                                 y3="1.599423"
                                 z3="-0.84864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.670712"
                                 y3="-1.793848"
                                 z3="0.215137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.465356"
                                 y3="0.905366"
                                 z3="-0.332214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.314411"
                                 y3="-1.113257"
                                 z3="1.173897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.447401"
                                 y3="1.233048"
                                 z3="0.766364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.090553"
                                 y3="-2.097513"
                                 z3="-1.149456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.636662"
                                 y3="1.865796"
                                 z3="-0.349951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.754878"
                                 y3="0.379681"
                                 z3="-0.148874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.042704"
                                 y3="-2.738652"
                                 z3="0.68881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.967832"
                                 y3="0.871117"
                                 z3="-1.33089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.255123"
                                 y3="-1.718915"
                                 z3="1.237222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.109548"
                                 y3="-1.072219"
                                 z3="2.203717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.931453"
                                 y3="1.208141"
                                 z3="1.773516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.06504"
                                 y3="2.271039"
                                 z3="0.648899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.831488"
                                 y3="-2.694384"
                                 z3="-1.067797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.191446"
                                 y3="-1.194197"
                                 z3="-1.706793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.793777"
                                 y3="-2.658024"
                                 z3="-1.778559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.31429"
                                 y3="2.888124"
                                 z3="-0.587085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.167434"
                                 y3="1.904954"
                                 z3="0.61186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.380838"
                                 y3="1.583569"
                                 z3="-1.110256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.82283"
                                 y3="1.719543"
                                 z3="-1.298806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.532121"
                                 y3="2.455468"
                                 z3="-0.485176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                        </bondArray>
                        <formula concise="C7H14N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.726371 0.000000 3.123371 2.317273 0.000000 4.794311 2.284617 2.441169 0.000000 1.831439 3.493971 2.546211 4.400418 0.000000 1.832460 4.260330 2.512052 3.495263 2.866498 0.000000 2.747136 2.751337 1.490739 3.745786 1.533914 3.083955 0.000000 2.716874 3.645205 1.485570 2.890073 3.084772 1.533128 2.500318 0.000000 2.747912 3.168013 3.167719 4.219572 1.513576 3.402242 2.555528 3.858801 0.000000 2.683909 5.710272 3.860010 4.592748 4.192526 1.514826 4.461581 2.537596 4.778043 0.000000 4.081449 1.223408 1.425853 1.416012 3.277227 3.268006 2.460393 2.532968 3.247040 4.640538 0.000000 2.374672 4.329843 3.481139 5.474222 1.120446 3.807885 2.172321 4.016815 2.167227 4.982035 4.272257 0.000000 2.437281 3.912436 2.760215 3.018151 3.095241 1.116269 3.443232 2.190963 3.100855 2.176378 3.008624 4.137055 0.000000 3.748562 2.349588 2.122331 3.975649 2.181539 4.092797 1.120612 3.440113 2.765938 5.524062 2.564200 2.573058 4.271416 0.000000 2.996863 3.709213 2.109582 4.536332 2.188631 3.489986 1.114430 2.737587 3.506474 4.641062 3.334484 2.437770 4.123912 1.792946 0.000000 2.884852 4.422495 2.110350 3.894377 3.392413 2.193359 2.701964 1.117713 4.492018 2.801671 3.405628 4.094648 3.122859 3.692747 2.461837 0.000000 3.724346 3.956701 2.135986 2.576559 4.132589 2.188271 3.445731 1.112395 4.724297 2.788398 2.743315 5.104353 2.587350 4.243664 3.687386 1.773468 0.000000 3.742245 2.849809 3.510834 4.435333 2.171057 4.332987 2.791509 4.519339 1.101400 5.773960 3.338704 2.569090 4.002445 2.538527 3.770911 5.139136 5.329750 0.000000 2.969385 2.801564 2.945235 3.395972 2.190140 3.007096 2.884449 3.523656 1.098238 4.382097 2.710816 3.106023 2.398072 3.173951 3.923973 4.375463 4.197967 1.751722 0.000000 2.976376 4.209610 4.176951 5.134341 2.176412 3.903931 3.511607 4.662301 1.097482 5.089410 4.287093 2.481204 3.561676 3.764950 4.340676 5.251992 5.542497 1.774258 1.765957 0.000000 3.692144 5.949363 4.212851 4.434878 5.026507 2.171860 5.101194 2.838375 5.487973 1.097866 4.800255 5.908083 2.536634 6.106850 5.322948 3.210455 2.639617 6.425838 4.919126 5.872932 0.000000 2.890932 6.282515 4.190795 5.302842 4.480195 2.188041 4.642061 2.806049 5.346884 1.099242 5.209062 5.107198 3.111486 5.751740 4.555023 2.614308 3.124138 6.321909 5.124740 5.671783 1.769731 0.000000 2.871700 6.340122 4.680551 5.308466 4.528620 2.175863 5.113227 3.499946 4.937396 1.100688 5.361826 5.233078 2.525642 6.157044 5.360687 3.802180 3.815987 6.003863 4.564324 5.013045 1.764397 1.764798 0.000000 5.722773 2.470910 3.317435 1.014937 5.180808 4.470540 4.520086 3.898207 4.804167 5.543263 2.063515 6.226433 3.884582 4.551059 5.353545 4.878046 3.526683 4.847841 3.947216 5.698518 5.316214 6.290333 6.208022 0.000000 4.918281 3.162864 2.661805 1.008100 4.837313 3.378029 4.119604 2.641812 4.878932 4.212452 2.114618 5.914968 3.078176 4.524252 4.729672 3.567452 1.967502 5.229848 4.075514 5.764585 3.872009 4.857198 5.028727 1.693963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3251644 0.8578976 0.6329204</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74102 1.22739 0.97722 1.00848 1.06272 0.86260 1.79592 1.79049 1.81107 0.21183 0.21225 0.20916 0.66257 0.59844 0.85989 0.52448 0.31637 0.90291 1.13241 0.85929 0.96519 0.84254 1.12027 1.14384 1.15946 0.32573 0.31399 0.40411 1.15928 0.83100 0.82622 0.70402 0.98172 0.95168 1.11763 0.13240 0.09778 0.30259 1.15918 0.83122 0.82964 0.74287 1.06507 0.95609 1.10846 0.32772 0.17033 0.42302 1.17435 0.81410 0.71676 0.70386 0.83393 0.88329 0.90001 0.10159 0.18830 0.12916 1.17432 0.81412 0.71677 0.68395 0.88669 0.82260 0.91410 0.08539 0.09455 0.21723 1.17433 0.81422 0.72872 0.62926 0.93444 0.78770 0.90413 0.15304 0.09317 0.16268 1.17435 0.81418 0.73105 0.62539 0.83350 0.86520 0.92497 0.10278 0.15117 0.18065 1.17421 0.81431 0.72515 0.66588 0.92677 0.92630 0.87150 0.18696 0.22051 0.13317 1.17420 0.81432 0.72311 0.69003 0.89224 0.89791 0.93725 0.16289 0.17489 0.22263 1.17447 0.81437 0.79339 0.15565 0.84788 0.85345 0.80143 0.12858 0.05654 0.14720 0.50542 0.23079 0.50692 0.20006 0.50107 0.23816 0.51051 0.25622 0.50595 0.24497 0.51635 0.28984 0.50963 0.25495 0.51376 0.24990 0.51245 0.25708 0.51216 0.27191 0.50975 0.25883 0.50906 0.24701 0.49337 0.17981 0.50369 0.20363</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0743 0.9296 -2.9069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1099 10.4533 -0.3434 -4.0743 0.9296 -2.9069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.2442 20.4893 9.2923 -27.7003 36.4032 -4.1286 -20.7952 2.6744 2.3882 6.5430</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1429.4111 -833.9965 -333.9231 -47.3492 -7.0090 -47.9423 -9.8473 -12.5948 3.5773 -349.8725 -277.4425 -204.0227 -24.5547 5.1218 -5.0111</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.327483"
                                 y3="-0.835873"
                                 z3="0.152743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.845728"
                                 y3="-0.442101"
                                 z3="0.012555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.669363"
                                 y3="0.246416"
                                 z3="0.538719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.213788"
                                 y3="1.713072"
                                 z3="-0.550865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.691848"
                                 y3="-1.840942"
                                 z3="0.205371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.604491"
                                 y3="0.857202"
                                 z3="-0.354564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.350518"
                                 y3="-1.093865"
                                 z3="1.068797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.432867"
                                 y3="1.221812"
                                 z3="0.585866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.190137"
                                 y3="-2.181817"
                                 z3="-1.207036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.743225"
                                 y3="1.885984"
                                 z3="-0.286037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.946623"
                                 y3="0.459541"
                                 z3="0.002601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.994317"
                                 y3="-2.759849"
                                 z3="0.741286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.234389"
                                 y3="0.754984"
                                 z3="-1.390572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.296087"
                                 y3="-1.663422"
                                 z3="1.090492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.034041"
                                 y3="-0.991994"
                                 z3="2.102762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.826405"
                                 y3="1.26786"
                                 z3="1.623002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.071232"
                                 y3="2.23773"
                                 z3="0.341949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.723662"
                                 y3="-2.80292"
                                 z3="-1.148279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.069277"
                                 y3="-1.268521"
                                 z3="-1.770826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.959406"
                                 y3="-2.731846"
                                 z3="-1.77477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.387226"
                                 y3="2.87984"
                                 z3="-0.619093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.128563"
                                 y3="1.982848"
                                 z3="0.74546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.584046"
                                 y3="1.590533"
                                 z3="-0.93744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.157362"
                                 y3="1.839841"
                                 z3="-0.906846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.547464"
                                 y3="2.474386"
                                 z3="-0.633177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H14N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.190069 0.000000 3.209581 2.342534 0.000000 5.255028 2.315504 2.392388 0.000000 1.920478 3.808986 2.514175 4.652486 0.000000 1.909602 4.650528 2.518219 3.917946 2.902830 0.000000 2.842077 2.786847 1.476143 3.738178 1.546013 3.107198 0.000000 2.830411 3.721086 1.472594 2.922033 3.097145 1.545979 2.491842 0.000000 2.868591 3.705467 3.111706 4.623806 1.537142 3.458720 2.579799 3.854622 0.000000 2.788167 6.061809 3.874812 4.967093 4.282477 1.536165 4.504034 2.557165 4.890144 0.000000 4.468626 1.273360 1.401513 1.396080 3.506404 3.591116 2.469291 2.565781 3.606347 4.910471 0.000000 2.413586 4.544111 3.441873 5.654079 1.105930 3.828349 2.165952 4.024053 2.185585 5.069304 4.422585 0.000000 2.471336 4.477625 2.757730 3.675998 3.095192 1.104870 3.461021 2.183271 3.122331 2.185348 3.485262 4.117827 0.000000 3.833337 2.248323 2.084399 3.864834 2.183310 4.105495 1.104068 3.401251 2.785001 5.550600 2.472585 2.563210 4.290417 0.000000 3.014436 3.600613 2.115341 4.405888 2.180256 3.453157 1.107857 2.713112 3.520627 4.618312 3.231202 2.429210 4.086093 1.801318 0.000000 2.973313 4.359135 2.111004 3.763865 3.419420 2.164446 2.696300 1.110244 4.507131 2.775015 3.311912 4.126507 3.084011 3.657999 2.442325 0.000000 3.817526 3.974752 2.133667 2.508725 4.127879 2.177584 3.435944 1.105606 4.684645 2.767244 2.710877 5.097779 2.559902 4.201056 3.678718 1.775396 0.000000 3.856348 3.379965 3.485306 4.792866 2.182073 4.409850 2.824098 4.532470 1.106458 5.894794 3.669307 2.554166 4.068335 2.576475 3.797741 5.162747 5.316088 0.000000 3.103509 3.401778 2.826506 3.870029 2.193703 3.053850 2.858857 3.465243 1.104203 4.479472 3.107357 3.109019 2.436947 3.138176 3.884821 4.330536 4.096018 1.780496 0.000000 3.030125 4.787118 4.107939 5.596821 2.187751 3.913360 3.533377 4.634788 1.103008 5.169400 4.667869 2.516454 3.518694 3.799803 4.349557 5.249780 5.474125 1.797292 1.788722 0.000000 3.795501 6.230415 4.197402 4.747139 5.083289 2.184883 5.112196 2.832049 5.549167 1.106984 5.002659 5.966316 2.537563 6.093497 5.285554 3.172008 2.588384 6.500110 4.956793 5.904684 0.000000 2.989687 6.489197 4.181170 5.503994 4.566251 2.190873 4.655611 2.805605 5.458116 1.105375 5.350684 5.200789 3.107761 5.743854 4.502002 2.565389 3.094358 6.428800 5.208578 5.769328 1.793371 0.000000 2.941920 6.809999 4.698637 5.812000 4.630966 2.190013 5.168344 3.519424 5.081528 1.103901 5.722860 5.333914 2.534632 6.206161 5.339927 3.776847 3.794149 6.156560 4.713332 5.125702 1.787747 1.787045 0.000000 6.194005 2.479854 3.289195 1.016428 5.440736 4.893449 4.515326 3.936991 5.241145 5.933335 2.048953 6.411702 4.549548 4.441459 5.221311 4.753703 3.484484 5.247515 4.465943 6.213002 5.648615 6.501032 6.746086 0.000000 5.156617 3.257047 2.666131 1.015068 4.933532 3.553552 4.130595 2.641348 5.002880 4.344736 2.150149 5.978881 3.356888 4.489508 4.690662 3.490172 1.904482 5.365999 4.181942 5.890033 3.955549 4.899742 5.215953 1.751946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3388875 0.7590708 0.5582074</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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 4851 NPrTT= 23708 LenC2= 4642 LenP2D= 15785.</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= 146 RedAO= T EigKep= 2.98D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 143 144 144 144 144 MxSgAt= 25 MxSgA2= 25.</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">-856.974829681719</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.928207895805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046621785914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.167933730474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239725834669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.137027920596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030905809879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.236098714627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099070794032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264444115947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028345401320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264754960027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000310844080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264829319149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074359121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264831357957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002038808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264998896506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167538549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999397933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000501427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999359852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999451252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999453647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999453915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999453974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.264999453959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-857.264999454</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">8.543436290619e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.585384283266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.089489536589e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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=  10731 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">3.26343110e-01 1.27103509e+00 1.75114617e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 8 7 7 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">0.044359306 -0.013397234 0.002518566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039883464 -0.048759359 -0.010560672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003256169 0.001054520 -0.016196828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004387009 -0.002077981 0.010284460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008163685 -0.011069930 0.006325777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012689422 0.007639669 -0.005745366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018033896 -0.004970488 0.019276432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010019506 0.009632285 0.009354404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011161517 -0.008631626 -0.012406424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009238384 0.008629779 -0.003833965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026848809 0.042401797 0.012201886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003005645 0.008271812 -0.002129448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523950 0.002098896 0.006909207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007251368 0.007137252 -0.002198406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545279 0.000321185 -0.005500401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162809 -0.001292806 -0.007372906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000724689 -0.002456259 -0.000182984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715199 -0.001845361 0.001428861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000243099 0.004135189 -0.000546433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004970144 -0.001546312 -0.000664540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003506368 0.005013710 -0.001322888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043075 -0.001738418 0.004915814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001056773 -0.001957688 -0.002439439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004101279 -0.005700443 -0.004244745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008755266 0.009107810 0.002130038</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048759359</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012659804</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">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">-857.280507223014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280552244932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045021918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280552317107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280586545222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034228115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280586896983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000351762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280586843516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280587033307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280587056477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280587056779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280587056838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280587056846</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">-857.280587057</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.539037476571e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.545248723183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.069685378795e+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=59255034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84300 IEndB=       84300 NGot=   939524096 MDV=   881857251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857251 LenY=   881835494</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=  10731 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">
                  <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="146">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-88.068108 -18.715668 -14.025888 -14.014127 -10.020157 -9.950629 -9.941135 -9.934957 -9.929897 -9.902797 -9.884986 -7.669154 -5.692275 -5.688170 -5.678119 -0.947440 -0.857685 -0.817355 -0.743974 -0.725291 -0.642996 -0.628145 -0.622382 -0.551079 -0.535726 -0.513609 -0.485833 -0.463242 -0.431746 -0.418249 -0.409312 -0.391960 -0.375901 -0.362222 -0.359416 -0.357343 -0.347527 -0.331468 -0.325333 -0.318348 -0.311196 -0.283726 -0.263521 -0.220398 -0.202885 -0.201150 -0.184795 0.001369 0.013448 0.021257 0.039020 0.074202 0.088966 0.096291 0.106028 0.115833 0.119234 0.128453 0.135581 0.149924 0.156921 0.160713 0.165159 0.175035 0.176863 0.182739 0.191260 0.194939 0.204760 0.219112 0.231351 0.249252 0.260701 0.266585 0.270907 0.298702 0.307191 0.314809 0.328609 0.340103 0.344347 0.356149 0.370160 0.379941 0.386674 0.401370 0.419614 0.433347 0.440258 0.448810 0.470140 0.497528 0.519069 0.535816 0.552453 0.557054 0.575828 0.613137 0.629563 0.687924 0.725402 0.747964 0.765566 0.777421 0.837721 0.840433 0.855280 0.879385 0.920264 0.929189 0.951257 0.962720 0.974256 0.984967 1.033996 1.039210 1.068680 1.075797 1.076807 1.102532 1.130715 1.136732 1.163367 1.189019 1.224998 1.256056 1.281383 1.351475 1.436815 1.484628 1.716977 5.160692 5.173727 5.277354 7.443801 22.371978 22.467862 22.516835 22.585420 22.626781 22.635799 22.658468 31.450752 31.503582 41.576398 191.685222</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">121.096175 29.118085 22.046901 22.046491 15.961052 15.958087 15.958919 15.959285 15.957844 15.956880 15.956921 18.392668 17.453253 17.459600 17.472976 2.299823 2.061069 2.037802 1.626918 1.459863 1.500555 1.515337 1.980629 1.405338 1.673627 1.418031 1.422710 1.433342 1.139924 1.160142 1.246729 1.197527 1.320693 1.348900 1.108608 1.257619 1.666358 1.750465 1.208838 1.296728 1.238995 1.519287 1.751238 1.882548 2.366127 1.977451 1.883513 1.859325 2.245406 2.189450 1.377556 1.362580 1.098540 1.234208 1.308500 1.264755 1.303202 1.205470 1.376632 1.491257 1.308410 1.340609 1.092738 1.219813 1.147816 1.235071 1.281659 1.450209 1.622894 1.268259 1.632733 1.422018 1.448979 1.549489 1.267747 1.663999 1.637837 1.444429 1.425038 1.975092 1.545636 1.994416 1.918679 1.575003 1.986604 2.415002 2.319735 2.406234 2.148925 2.666417 2.241051 3.279411 2.191776 2.151507 2.369248 1.943802 2.317688 2.196666 2.666090 2.282611 2.530199 2.264679 2.762018 2.584489 2.759849 2.701801 2.752883 3.081543 2.972274 2.991286 3.062767 3.133015 2.875562 2.936487 3.008459 2.696551 2.741566 2.808457 2.647694 2.695688 2.661899 2.670396 2.823666 2.780190 2.698796 2.912515 2.736388 3.284885 3.094004 3.827282 5.117840 13.845815 13.897516 13.869888 29.727145 57.396117 57.413611 57.413328 57.392697 57.397367 57.376941 57.380273 80.073584 80.073874 105.844836 495.210689</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.539037476571D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1414S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 21:06:33 2018</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N N 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="25">0.225186 -0.266825 -0.104316 -0.613596 -0.445346 -0.409720 -0.381708 -0.403241 -0.644773 -0.689475 0.227044 0.263794 0.293022 0.260772 0.233275 0.249081 0.193815 0.235420 0.236340 0.230472 0.215932 0.231414 0.243929 0.326824 0.292678</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="42">-9.95063 -9.94113 -9.93496 -9.92990 -9.90280 -9.88499 -7.66915 -5.69227 -5.68817 -5.67812 -0.94744 -0.85768 -0.81735 -0.74397 -0.72529 -0.64300 -0.62815 -0.62238 -0.55108 -0.53573 -0.51361 -0.48583 -0.46324 -0.43175 -0.41825 -0.40931 -0.39196 -0.37590 -0.36222 -0.35942 -0.35734 -0.34753 -0.33147 -0.32533 -0.31835 -0.31120 -0.28373 -0.26352 -0.22040 -0.20288 -0.20115 -0.18480</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.00137 0.01345 0.02126 0.03902 0.07420 0.08897 0.09629 0.10603 0.11583 0.11923 0.12845 0.13558 0.14992 0.15692 0.16071 0.16516 0.17504 0.17686 0.18274 0.19126 0.19494 0.20476 0.21911 0.23135 0.24925 0.26070 0.26658 0.27091 0.29870 0.30719 0.31481 0.32861 0.34010 0.34435 0.35615 0.37016 0.37994 0.38667 0.40137 0.41961 0.43335 0.44026 0.44881 0.47014 0.49753 0.51907 0.53582 0.55245 0.55705 0.57583 0.61314 0.62956 0.68792 0.72540 0.74796 0.76557 0.77742 0.83772 0.84043 0.85528 0.87939 0.92026 0.92919 0.95126 0.96272 0.97426 0.98497 1.03400 1.03921 1.06868 1.07580 1.07681 1.10253 1.13072 1.13673 1.16337 1.18902 1.22500 1.25606 1.28138 1.35147 1.43682 1.48463 1.71698 5.16069 5.17373 5.27735 7.44380 22.37198 22.46786 22.51683 22.58542 22.62678 22.63580 22.65847 31.45075 31.50358 41.57640 191.68522</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-88.06811 -18.71567 -14.02589 -14.01413 -10.02016 -9.95063 -9.94113 -9.93496 -9.92990 -9.90280 -9.88499 -7.66915 -5.69227 -5.68817 -5.67812 -0.94744 -0.85768 -0.81735 -0.74397 -0.72529 -0.64300 -0.62815 -0.62238 -0.55108 -0.53573 -0.51361 -0.48583 -0.46324 -0.43175 -0.41825 -0.40931 -0.39196 -0.37590 -0.36222 -0.35942 -0.35734 -0.34753 -0.33147 -0.32533 -0.31835 -0.31120 -0.28373 -0.26352 -0.22040 -0.20288 -0.20115 -0.18480 0.00137 0.01345 0.02126 0.03902 0.07420 0.08897 0.09629 0.10603 0.11583 0.11923 0.12845 0.13558 0.14992 0.15692 0.16071 0.16516 0.17504 0.17686 0.18274 0.19126 0.19494 0.20476 0.21911 0.23135 0.24925 0.26070 0.26658 0.27091 0.29870 0.30719 0.31481 0.32861 0.34010 0.34435 0.35615 0.37016 0.37994 0.38667 0.40137 0.41961 0.43335 0.44026 0.44881 0.47014 0.49753 0.51907 0.53582 0.55245 0.55705 0.57583 0.61314 0.62956 0.68792 0.72540 0.74796 0.76557 0.77742 0.83772 0.84043 0.85528 0.87939 0.92026 0.92919 0.95126 0.96272 0.97426 0.98497 1.03400 1.03921 1.06868 1.07580 1.07681 1.10253 1.13072 1.13673 1.16337 1.18902 1.22500 1.25606 1.28138 1.35147 1.43682 1.48463 1.71698 5.16069 5.17373 5.27735 7.44380 22.37198 22.46786 22.51683 22.58542 22.62678 22.63580 22.65847 31.45075 31.50358 41.57640 191.68522</array>
                        <matrix cols="146"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="146">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00011 -0.00158 0.00002 0.00034 0.00248 -0.00165 0.01422 0.00621 -0.00187 -0.00058 0.02320 -0.00118 -0.01004 -0.00163 0.01014 -0.00120 0.00356 0.00679 -0.00164 -0.00165 -0.00649 -0.00222 -0.00524 0.00126 0.00060 0.00150 -0.00052 0.00158 0.00073 -0.00105 0.00831 -0.00051 0.00022 0.00111 -0.00057 0.00113 -0.00529 0.01242 0.00115 0.00256 0.00191 -0.00292 -0.00084 -0.00091 0.00396 -0.00268 0.00151 0.00097 0.00108 -0.00042 0.00209 -0.00105 0.00061 -0.00071 0.00099 -0.00080 -0.00045 0.00099 -0.00110 -0.00407 0.00282 -0.00179 0.00249 0.00301 -0.00248 0.00185 -0.00214 -0.00099 -0.00163 0.00056 0.00261 0.00114 0.00008 -0.00211 -0.00422 -0.00105 -0.00437 0.00281 -0.00004 -0.00294 -0.00967 0.00176 0.01149 -0.00279 -0.00808 -0.00333 -0.00055 0.00181 0.00002 -0.00116 0.00894 -0.00299 0.00684 0.00855 -0.00085 0.00025 -0.00298 0.00366 0.00673 0.00290 -0.01147 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74106 1.22733 0.97805 1.00831 1.06742 0.88289 1.79435 1.79007 1.81047 0.21236 0.21265 0.20962 0.63751 0.58740 0.84707 0.54547 0.36887 0.91926 1.13250 0.85924 0.96814 0.85800 1.12482 1.13007 1.13218 0.33894 0.34996 0.42913 1.15913 0.83121 0.81446 0.67573 0.96290 0.96493 1.16693 0.08273 0.10999 0.36081 1.15908 0.83139 0.81959 0.72226 1.00771 0.98205 1.16443 0.25213 0.21122 0.50142 1.17445 0.81410 0.71689 0.72453 0.79725 0.87532 0.89352 0.10706 0.17709 0.12656 1.17441 0.81413 0.71585 0.69674 0.86752 0.80068 0.90977 0.06001 0.11394 0.22717 1.17431 0.81421 0.73093 0.62704 0.94488 0.79509 0.89814 0.12552 0.08540 0.15658 1.17433 0.81421 0.73216 0.61734 0.83455 0.86203 0.93560 0.06089 0.11628 0.19683 1.17425 0.81435 0.72554 0.67433 0.92154 0.92206 0.86359 0.19314 0.21603 0.13083 1.17424 0.81434 0.72279 0.69720 0.89158 0.88594 0.93264 0.16883 0.16295 0.21885 1.17451 0.81451 0.79270 0.12687 0.85176 0.84572 0.79112 0.12017 0.05642 0.15045 0.51187 0.22888 0.51250 0.22000 0.50389 0.22777 0.51310 0.25696 0.50935 0.25570 0.51803 0.29451 0.50766 0.26474 0.51028 0.26403 0.50958 0.26066 0.50883 0.28291 0.50756 0.26468 0.50782 0.25008 0.48805 0.16982 0.49582 0.19916</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N N 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="25">0.159841 -0.322961 -0.128806 -0.651270 -0.406780 -0.380201 -0.352108 -0.344233 -0.635660 -0.669345 0.275776 0.259249 0.267505 0.268341 0.229939 0.234950 0.187462 0.227598 0.225689 0.229760 0.208256 0.227765 0.242097 0.342126 0.305011</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">6.15751649e-01 1.34052963e+00 -1.97020711e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5651 3.4073 -0.5008</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7828</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.7845 -63.9465 -73.9482</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.4878 1.9156 -3.4832</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.2248 11.6132 1.6115 -3.4878 1.9156 -3.4832</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.1228 20.7579 1.8057 -27.6331 38.8848 -11.8665 -21.7722 5.0673 -4.2357 6.6548</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1691.8803 -878.0874 -287.3081 -27.9560 23.0281 -12.8257 -24.9151 -0.7224 -1.9419 -396.9034 -311.7548 -201.0120 -23.8753 16.5988 5.8916</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-857.2805871</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.345E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.832E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.8322885,8.6341491,1.1981394,-2.5930641,1.4242184,-2.5896942</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H14N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6157516 1.3405296 -0.1970207</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="2.32748284"
                        y3="-0.83587279"
                        z3="0.15274342">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008282 0.000037311 0.000013701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000080707 0.000042010 -0.000010943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000062023 0.000087959 0.000105834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000063692 0.000005515 0.000084737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008845 -0.000059685 -0.000038452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026335 -0.000057869 -0.000009275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000034143 -0.000012632 -0.000047663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000040607 -0.000009547 -0.000017779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028307 0.000022568 0.000080865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000060460 -0.000040872 0.000013202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000121513 -0.000086385 -0.000072208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002823 0.000018375 0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014518 0.000008375 0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013959 0.000007648 0.000000428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008043 0.000010314 -0.000006025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008055 -0.000002452 -0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007862 -0.000013969 -0.000009935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017917 -0.000006424 0.000006697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009424 0.000026681 -0.000022943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012944 -0.000015237 -0.000019835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015909 0.000023640 -0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016276 0.000009829 0.000027262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022801 -0.000002674 -0.000006319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028845 -0.000006480 -0.000023277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012661 0.000014002 -0.000044801</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8457276"
                        y3="-0.44210114"
                        z3="0.01255465"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66936289"
                        y3="0.24641563"
                        z3="0.53871858"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.21378784"
                        y3="1.71307198"
                        z3="-0.55086492"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6918483"
                        y3="-1.84094185"
                        z3="0.20537084"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60449121"
                        y3="0.8572019"
                        z3="-0.35456382"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.35051817"
                        y3="-1.09386525"
                        z3="1.0687969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.43286744"
                        y3="1.22181187"
                        z3="0.58586606"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.19013715"
                        y3="-2.18181725"
                        z3="-1.20703643"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.74322521"
                        y3="1.88598413"
                        z3="-0.28603706"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94662314"
                        y3="0.45954125"
                        z3="0.00260062"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.99431661"
                        y3="-2.75984911"
                        z3="0.7412855"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.23438893"
                        y3="0.75498398"
                        z3="-1.390572"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.29608739"
                        y3="-1.66342221"
                        z3="1.09049181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.03404067"
                        y3="-0.99199407"
                        z3="2.1027624"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82640457"
                        y3="1.26785991"
                        z3="1.62300198"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.07123232"
                        y3="2.23773032"
                        z3="0.34194919"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.72366227"
                        y3="-2.80291993"
                        z3="-1.14827947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.06927747"
                        y3="-1.26852099"
                        z3="-1.77082637"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.9594057"
                        y3="-2.73184637"
                        z3="-1.77477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3872256"
                        y3="2.8798405"
                        z3="-0.61909302"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.12856259"
                        y3="1.98284846"
                        z3="0.7454601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.58404648"
                        y3="1.59053259"
                        z3="-0.93744034"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.15736214"
                        y3="1.83984105"
                        z3="-0.90684596"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.54746372"
                        y3="2.47438639"
                        z3="-0.63317666"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000251646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Feb-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H14N2OS)]</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="2.32748"
                        y3="-0.83587"
                        z3="0.15274"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.84573"
                        y3="-0.4421"
                        z3="0.01256"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.66936"
                        y3="0.24642"
                        z3="0.53872"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.21379"
                        y3="1.71307"
                        z3="-0.55087"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.69185"
                        y3="-1.84094"
                        z3="0.20537"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60449"
                        y3="0.8572"
                        z3="-0.35456"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.35052"
                        y3="-1.09387"
                        z3="1.0688"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.43287"
                        y3="1.22181"
                        z3="0.58587"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.19014"
                        y3="-2.18182"
                        z3="-1.20704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.74323"
                        y3="1.88598"
                        z3="-0.28604"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.94662"
                        y3="0.45954"
                        z3="0.0026"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.99432"
                        y3="-2.75985"
                        z3="0.74129"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.23439"
                        y3="0.75498"
                        z3="-1.39057"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.29609"
                        y3="-1.66342"
                        z3="1.09049"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.03404"
                        y3="-0.99199"
                        z3="2.10276"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.82641"
                        y3="1.26786"
                        z3="1.6230"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.07123"
                        y3="2.23773"
                        z3="0.34195"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.72366"
                        y3="-2.80292"
                        z3="-1.14828"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.06928"
                        y3="-1.26852"
                        z3="-1.77083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.95941"
                        y3="-2.73185"
                        z3="-1.77477"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.38723"
                        y3="2.87984"
                        z3="-0.61909"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.12856"
                        y3="1.98285"
                        z3="0.74546"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.58405"
                        y3="1.59053"
                        z3="-0.93744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.15736"
                        y3="1.83984"
                        z3="-0.90685"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.54746"
                        y3="2.47439"
                        z3="-0.63318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
               </bondArray>
               <formula concise="C7H14N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.15269999999998</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/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/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-10929.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=000251646-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">000251646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 14 14 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="25">31.9720718 15.9949146 14.0030740 14.0030740 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="25">0 0 2 2 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="25">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">0.000226 0.000062 0.037539 0.013014</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.461926e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">764.3790115734</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="2.327483"
                                 y3="-0.835873"
                                 z3="0.152743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.845728"
                                 y3="-0.442101"
                                 z3="0.012555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.669363"
                                 y3="0.246416"
                                 z3="0.538719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.213788"
                                 y3="1.713072"
                                 z3="-0.550865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.691848"
                                 y3="-1.840942"
                                 z3="0.205371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.604491"
                                 y3="0.857202"
                                 z3="-0.354564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.350518"
                                 y3="-1.093865"
                                 z3="1.068797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.432867"
                                 y3="1.221812"
                                 z3="0.585866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.190137"
                                 y3="-2.181817"
                                 z3="-1.207036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.743225"
                                 y3="1.885984"
                                 z3="-0.286037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.946623"
                                 y3="0.459541"
                                 z3="0.002601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.994317"
                                 y3="-2.759849"
                                 z3="0.741286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.234389"
                                 y3="0.754984"
                                 z3="-1.390572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.296087"
                                 y3="-1.663422"
                                 z3="1.090492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.034041"
                                 y3="-0.991994"
                                 z3="2.102762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.826405"
                                 y3="1.26786"
                                 z3="1.623002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.071232"
                                 y3="2.23773"
                                 z3="0.341949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.723662"
                                 y3="-2.80292"
                                 z3="-1.148279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.069277"
                                 y3="-1.268521"
                                 z3="-1.770826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.959406"
                                 y3="-2.731846"
                                 z3="-1.77477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.387226"
                                 y3="2.87984"
                                 z3="-0.619093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.128563"
                                 y3="1.982848"
                                 z3="0.74546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.584046"
                                 y3="1.590533"
                                 z3="-0.93744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.157362"
                                 y3="1.839841"
                                 z3="-0.906846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.547464"
                                 y3="2.474386"
                                 z3="-0.633177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H14N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 5.190069 0.000000 3.209581 2.342535 0.000000 5.255029 2.315504 2.392388 0.000000 1.920478 3.808986 2.514176 4.652486 0.000000 1.909602 4.650528 2.518219 3.917946 2.902831 0.000000 2.842077 2.786847 1.476143 3.738178 1.546013 3.107198 0.000000 2.830412 3.721085 1.472593 2.922033 3.097145 1.545979 2.491842 0.000000 2.868591 3.705468 3.111706 4.623805 1.537141 3.458720 2.579799 3.854621 0.000000 2.788167 6.061809 3.874811 4.967093 4.282477 1.536165 4.504034 2.557165 4.890143 0.000000 4.468626 1.273361 1.401513 1.396081 3.506404 3.591116 2.469290 2.565780 3.606347 4.910471 0.000000 2.413586 4.544112 3.441874 5.654079 1.105931 3.828349 2.165952 4.024053 2.185586 5.069303 4.422585 0.000000 2.471336 4.477626 2.757730 3.675999 3.095192 1.104869 3.461021 2.183271 3.122331 2.185348 3.485263 4.117828 0.000000 3.833337 2.248324 2.084399 3.864834 2.183309 4.105494 1.104068 3.401250 2.785001 5.550600 2.472585 2.563210 4.290417 0.000000 3.014436 3.600613 2.115341 4.405889 2.180256 3.453157 1.107857 2.713111 3.520626 4.618311 3.231201 2.429209 4.086092 1.801318 0.000000 2.973313 4.359136 2.111004 3.763866 3.419420 2.164446 2.696300 1.110245 4.507130 2.775015 3.311912 4.126507 3.084011 3.657999 2.442325 0.000000 3.817526 3.974752 2.133666 2.508725 4.127879 2.177584 3.435943 1.105606 4.684644 2.767244 2.710877 5.097779 2.559902 4.201055 3.678718 1.775396 0.000000 3.856348 3.379965 3.485306 4.792866 2.182072 4.409850 2.824098 4.532470 1.106458 5.894793 3.669306 2.554166 4.068335 2.576475 3.797741 5.162747 5.316088 0.000000 3.103508 3.401779 2.826506 3.870030 2.193703 3.053849 2.858856 3.465242 1.104203 4.479472 3.107357 3.109019 2.436947 3.138176 3.884820 4.330536 4.096017 1.780496 0.000000 3.030125 4.787119 4.107939 5.596820 2.187751 3.913360 3.533377 4.634788 1.103009 5.169399 4.667869 2.516454 3.518694 3.799803 4.349556 5.249780 5.474124 1.797293 1.788721 0.000000 3.795500 6.230416 4.197402 4.747139 5.083289 2.184883 5.112196 2.832049 5.549166 1.106983 5.002659 5.966315 2.537563 6.093497 5.285553 3.172008 2.588385 6.500109 4.956793 5.904683 0.000000 2.989687 6.489197 4.181170 5.503994 4.566251 2.190874 4.655611 2.805606 5.458115 1.105375 5.350684 5.200788 3.107761 5.743854 4.502002 2.565389 3.094359 6.428799 5.208577 5.769328 1.793371 0.000000 2.941920 6.809999 4.698636 5.811999 4.630966 2.190013 5.168343 3.519424 5.081528 1.103901 5.722859 5.333914 2.534632 6.206161 5.339926 3.776846 3.794148 6.156560 4.713331 5.125702 1.787746 1.787045 0.000000 6.194005 2.479853 3.289194 1.016427 5.440736 4.893449 4.515326 3.936990 5.241145 5.933335 2.048954 6.411702 4.549547 4.441459 5.221310 4.753703 3.484483 5.247515 4.465943 6.213002 5.648615 6.501032 6.746086 0.000000 5.156617 3.257047 2.666131 1.015067 4.933532 3.553552 4.130594 2.641348 5.002879 4.344736 2.150149 5.978881 3.356888 4.489508 4.690662 3.490172 1.904482 5.365998 4.181942 5.890033 3.955550 4.899743 5.215953 1.751946 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H14N2OS</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="-2.150538"
                                 y3="-0.656935"
                                 z3="-0.135635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.03788"
                                 y3="-0.582647"
                                 z3="-0.027836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.904966"
                                 y3="0.235987"
                                 z3="-0.54551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.543666"
                                 y3="1.610599"
                                 z3="0.52623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.58042"
                                 y3="-1.76139"
                                 z3="-0.191686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3213"
                                 y3="0.991098"
                                 z3="0.357247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.500734"
                                 y3="-1.085022"
                                 z3="-1.065635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.135221"
                                 y3="1.277317"
                                 z3="-0.592145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.092014"
                                 y3="-2.124599"
                                 z3="1.219817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.394757"
                                 y3="2.087845"
                                 z3="0.289123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.196226"
                                 y3="0.372848"
                                 z3="-0.018106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.942332"
                                 y3="-2.662881"
                                 z3="-0.720285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.951837"
                                 y3="0.872084"
                                 z3="1.391689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.40919"
                                 y3="-1.712007"
                                 z3="-1.089379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.116833"
                                 y3="-0.96545"
                                 z3="-2.097948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.53155"
                                 y3="1.34171"
                                 z3="-1.62724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.289932"
                                 y3="2.270324"
                                 z3="-0.356463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.781323"
                                 y3="-2.801279"
                                 z3="1.159508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.226752"
                                 y3="-1.225892"
                                 z3="1.776573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.890256"
                                 y3="-2.622841"
                                 z3="1.795311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.976042"
                                 y3="3.059685"
                                 z3="0.614107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.77973"
                                 y3="2.202481"
                                 z3="-0.740687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.248183"
                                 y3="1.848584"
                                 z3="0.947163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.495442"
                                 y3="1.68086"
                                 z3="0.87596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.926128"
                                 y3="2.412068"
                                 z3="0.607812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                        </bondArray>
                        <formula concise="C7H14N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.15269999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3388876 0.7590707 0.5582074</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= 4851 NPrTT= 23708 LenC2= 4642 LenP2D= 15785.</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= 146 RedAO= T EigKep= 2.98D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25.</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">-856.989752274066</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.885827932049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103924342016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.167294062606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281466130557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.172396188566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005102125960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.231555412091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059159223525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.279222429690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047667017598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280217104627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000994674938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280433343329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216238701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280482071309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048727980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280483318481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001247173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596363098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113044617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596640407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596537802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596675739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596682940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596683060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596683085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-857.280596683067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-857.280596683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.539037668357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.545248835672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.069685460579e+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=59255278.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84544 IEndB=       84544 NGot=   939524096 MDV=   881857007</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   881857007 LenY=   881835250</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=  10731 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523696 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=59178128.</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= 10731 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 5.97D-15 1.28D-09 XBig12= 1.47D+02 4.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 5.97D-15 1.28D-09 XBig12= 4.59D+01 1.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 5.97D-15 1.28D-09 XBig12= 1.50D-01 5.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 5.97D-15 1.28D-09 XBig12= 6.75D-05 7.10D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.97D-15 1.28D-09 XBig12= 5.47D-09 5.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.97D-15 1.28D-09 XBig12= 3.40D-13 5.59D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.97D-15 1.28D-09 XBig12= 1.51D-16 1.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 344 with 78 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 107.04 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">121.907 -5.479 119.559 5.552 5.343 79.656</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">206.224 -17.068 210.195 16.135 17.364 130.873</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">PT956.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  8 21:10:39 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-88.06811 -18.71567 -14.02588 -14.01413 -10.02016 -9.95062 -9.94113 -9.93496 -9.92990 -9.90279 -9.88499 -7.66915 -5.69227 -5.68817 -5.67812 -0.94744 -0.85768 -0.81736 -0.74397 -0.72529 -0.64299 -0.62815 -0.62238 -0.55108 -0.53573 -0.51361 -0.48583 -0.46324 -0.43174 -0.41825 -0.40931 -0.39196 -0.37590 -0.36222 -0.35942 -0.35734 -0.34753 -0.33147 -0.32533 -0.31835 -0.31120 -0.28373 -0.26352 -0.22040 -0.20288 -0.20115 -0.18480</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">0.00138 0.01345 0.02125 0.03902 0.07421 0.08897 0.09629 0.10603 0.11584 0.11924 0.12846 0.13558 0.14993 0.15692 0.16072 0.16517 0.17504 0.17687 0.18274 0.19126 0.19494 0.20476 0.21911 0.23135 0.24925 0.26070 0.26658 0.27091 0.29871 0.30721 0.31481 0.32860 0.34010 0.34436 0.35615 0.37016 0.37995 0.38668 0.40136 0.41962 0.43334 0.44026 0.44881 0.47013 0.49753 0.51908 0.53580 0.55247 0.55706 0.57583 0.61315 0.62955 0.68792 0.72539 0.74797 0.76556 0.77741 0.83771 0.84044 0.85527 0.87939 0.92027 0.92918 0.95126 0.96271 0.97426 0.98496 1.03399 1.03921 1.06868 1.07580 1.07681 1.10255 1.13071 1.13673 1.16337 1.18902 1.22499 1.25605 1.28137 1.35148 1.43683 1.48463 1.71699 5.16067 5.17372 5.27738 7.44381 22.37197 22.46787 22.51684 22.58543 22.62678 22.63580 22.65847 31.45075 31.50359 41.57640 191.68522</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O N N 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="25">0.159757 -0.322972 -0.128909 -0.651298 -0.406813 -0.380064 -0.352151 -0.343977 -0.635626 -0.669394 0.275796 0.259264 0.267470 0.268331 0.229958 0.234895 0.187388 0.227606 0.225680 0.229761 0.208257 0.227764 0.242105 0.342143 0.305028</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">S O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.159757 -0.322972 -0.128909 -0.004127 -0.147549 -0.112593 0.146138 0.078306 0.047421 0.008731 0.275796</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">-5.30525996e-01 1.37714648e+00 1.92555471e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.21907068e+02 -5.47882923e+00 1.19559245e+02 5.55188531e+00 5.34277370e+00 7.96557362e+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">-18.0416 -6.0305 0.0010 0.0015 0.0019 13.9445 47.6430 58.9938 103.3190</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">47.5127 58.8532 103.2688 103.7441 208.8459 209.7836 232.1415 274.5642 287.8501 301.6805 344.2518 353.5885 383.9648 412.1426 445.6397 470.9294 511.6926 550.7559 574.9042 609.6825 635.6734 708.4777 778.7954 870.6387 891.7226 915.1972 925.5475 997.0186 1013.7378 1031.1419 1061.1333 1089.0228 1097.5503 1118.9120 1131.5474 1185.0338 1225.4807 1229.6058 1266.8660 1282.2748 1292.4733 1312.6760 1340.7214 1358.7417 1390.7430 1392.2920 1435.7399 1442.6084 1459.7172 1464.9286 1470.5545 1477.5709 1479.2793 1577.2237 1632.8007 2963.8570 2977.7695 2983.8331 2986.0020 3025.3129 3029.8815 3043.4974 3068.0941 3071.2929 3078.4695 3090.6058 3099.9202 3560.0579 3710.4331</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">5.4934 3.6244 3.3744 3.1495 1.1473 1.0392 2.5331 4.3114 3.0412 4.0423 1.8744 2.2098 2.2509 4.0020 1.8282 2.9938 1.1198 4.6045 3.7613 4.7248 3.2069 9.2505 3.0041 2.2519 2.0393 1.6296 1.8678 1.6008 1.5699 1.7686 1.6028 2.4840 1.9770 1.6837 2.0725 1.9860 1.7967 1.6068 1.3778 1.3432 1.4123 1.5911 1.2963 1.3516 1.2048 1.2199 2.1027 1.0888 1.0513 1.1287 1.1926 1.0465 1.0864 2.1132 1.9382 1.0642 1.0368 1.0599 1.0399 1.0855 1.0855 1.0967 1.0993 1.0981 1.0975 1.0996 1.1003 1.0447 1.1039</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0073 0.0074 0.0212 0.0200 0.0295 0.0269 0.0804 0.1915 0.1485 0.2168 0.1309 0.1628 0.1955 0.4005 0.2139 0.3912 0.1728 0.8229 0.7325 1.0348 0.7635 2.7357 1.0735 1.0057 0.9554 0.8042 0.9427 0.9376 0.9506 1.1080 1.0633 1.7357 1.4031 1.2419 1.5635 1.6432 1.5897 1.4314 1.3029 1.3012 1.3901 1.6154 1.3729 1.4702 1.3729 1.3933 2.5537 1.3351 1.3199 1.4272 1.5196 1.3461 1.4006 3.0973 3.0445 5.5077 5.4166 5.5597 5.4628 5.8537 5.8714 5.9854 6.0966 6.1032 6.1282 6.1883 6.2294 7.8012 8.9546</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">4.2624 14.2706 3.8462 2.7505 0.1505 0.0094 1.4939 3.5916 3.2526 3.5485 46.0549 52.2482 59.5067 14.5211 1.2624 4.7137 124.7112 8.9420 6.1736 2.6081 3.9006 27.8782 3.3930 0.7616 8.6012 11.1469 8.5647 18.7112 22.7489 11.4792 40.5216 5.8438 0.9802 1.1683 9.9540 6.0550 21.8884 11.3109 17.6967 14.8193 8.9038 92.9387 1.5111 12.2367 22.3911 16.9112 198.6409 18.8720 16.2606 35.4728 76.1292 7.0337 5.3673 288.9904 242.9799 35.7009 39.5243 50.3294 8.4801 10.4555 19.7151 31.0610 5.2451 34.3819 27.5280 25.3370 27.4259 29.8076 39.0323</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        inline="InChI=1S/C7H14N2OS/c1-5-3-9(7(8)10)4-6(2)11-5/h5-6H,3-4,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,10,7,8,5,6,11,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,10.1/rA:25SO1NNCCCCCCC3HHHHHHHHHHHHHH/rB:;;;s1;s1;s3s5;s3s6;s5;s6;s2s3s4;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
