<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000073098</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.4313"
                        y3="-1.3591"
                        z3="-0.0029"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5131"
                        y3="-1.5073"
                        z3="0.0063"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.9611"
                        y3="0.7692"
                        z3="-0.0073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.3292"
                        y3="0.5768"
                        z3="0.0071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3251"
                        y3="-0.0519"
                        z3="-0.0030"/>
                  <atom elementType="C" id="a6" x3="0.9659" y3="1.1675" z3="0.0010"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0752"
                        y3="-0.3274"
                        z3="-0.0072"/>
                  <atom elementType="C" id="a8" x3="2.3838" y3="1.0268" z3="0.0039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.7725"
                        y3="-0.2947"
                        z3="0.0022"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.4661"
                        y3="2.1274"
                        z3="0.0018"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.0831"
                        y3="1.8527"
                        z3="0.0071"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.7801"
                        y3="-0.6860"
                        z3="0.0037"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.6345"
                        y3="1.7298"
                        z3="-0.0130"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.6882"
                        y3="1.0711"
                        z3="0.8229"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.7044"
                        y3="1.0647"
                        z3="-0.8052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="C 5 H 6 N 2 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1313</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/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;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-7089.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=000073098.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000073098</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 16 14 14 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 2 2 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 2 3 3 3 4 4 5 5 6 6 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">5 9 7 4 7 13 14 15 6 7 8 10 9 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.7124 1.7122 1.2586 1.3816 1.4097 1.0146 1.0192 1.0191 1.3775 1.4272 1.4249 1.0822 1.3775 1.0822 1.0809</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 4 4 7 3 3 14 1 1 6 5 5 8 2 2 3 6 6 9 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">9 7 13 13 14 15 15 6 7 7 8 10 10 3 5 5 9 11 11 8 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">91.803 120.9263 116.7847 122.2883 106.8337 106.8323 106.029 112.0387 119.1086 128.8528 112.0554 124.7728 123.1718 120.7032 121.4877 117.8028 112.0572 124.5882 123.3546 112.0458 120.3403 127.6139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">9 9 5 5 7 7 13 13 4 4 13 13 1 1 7 7 1 1 6 6 5 5 10 10 6 6 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">5 5 9 9 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">6 7 8 12 14 15 14 15 2 5 2 5 8 10 8 10 2 3 2 3 9 11 9 11 1 12 1 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-0.0102 179.9795 0.0052 -179.9943 123.2119 -123.651 -56.4847 56.6524 -0.0138 -179.1129 179.6658 0.5667 0.0125 -179.993 -179.9759 0.0185 0.914 -179.9943 -179.0982 -0.0065 -0.0087 179.9931 179.9967 -0.0014 0.001 -179.9996 179.9992 -0.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">75</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2485 NPrTT= 12452 LenC2= 2352 LenP2D= 8343.</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= 110 RedAO= T EigKep= 1.38D-03 NBF= 110</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 75</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="39">0.01538 0.01551 0.01564 0.01726 0.01899 0.01993 0.02065 0.02099 0.02196 0.02282 0.03601 0.04645 0.12304 0.15907 0.16003 0.16056 0.16123 0.17518 0.21183 0.22319 0.23673 0.24004 0.25322 0.27630 0.30821 0.32850 0.35747 0.35777 0.35936 0.40699 0.41096 0.43577 0.44475 0.45130 0.45404 0.46431 0.47608 0.59446 0.82224</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.08821661D-06.</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">0.00142810 0.00000309 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000302 0.00000219 0.00000219</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="65">3.41392 3.37442 2.40440 2.68299 2.63718 1.92673 1.94784 1.94802 2.63565 2.80106 2.71799 2.06753 2.62511 2.06436 2.05765 1.57031 2.12949 2.01300 2.14059 1.92284 1.92296 1.91997 1.93794 2.04426 2.30098 1.98448 2.16384 2.13486 2.11585 2.14124 2.02609 1.97049 2.15883 2.15386 1.96154 2.07918 2.24246 0.00122 -3.13899 -0.00140 3.14064 1.07241 -1.04911 -2.08448 2.07719 0.00429 -3.14083 -3.12088 0.01719 -0.00078 -3.13739 3.13916 0.00256 0.02486 -3.11315 -3.11501 0.03017 -0.00028 -3.14025 3.13642 -0.00354 0.00123 -3.14086 3.14120 -0.00089</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="65">-0.00013 0.00010 -0.00008 -0.00022 -0.00004 -0.00008 -0.00020 -0.00019 -0.00007 -0.00003 -0.00005 -0.00002 -0.00009 -0.00001 -0.00003 -0.00002 0.00007 -0.00007 0.00000 0.00008 0.00004 -0.00013 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00005 -0.00011 -0.00007 0.00011 0.00005 -0.00005 0.00004 -0.00004 0.00005 -0.00008 0.00008 -0.00009 0.00007 0.00009 0.00005 0.00004 0.00001 0.00006 -0.00010 0.00011 -0.00005 0.00000 -0.00003 0.00003 0.00000 -0.00008 -0.00001 -0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="65">0.00034 -0.00017 -0.00028 -0.00080 0.00035 0.00019 0.00005 0.00005 -0.00032 0.00002 0.00014 -0.00002 -0.00012 -0.00005 -0.00004 -0.00005 0.00057 0.00025 -0.00082 0.00070 0.00070 0.00113 -0.00003 -0.00066 0.00069 0.00002 0.00020 -0.00021 0.00022 0.00008 -0.00033 -0.00001 -0.00027 0.00028 0.00006 -0.00029 0.00023 -0.00127 -0.00089 0.00126 0.00056 0.00127 -0.00108 0.00124 -0.00111 -0.00048 0.00039 -0.00045 0.00042 0.00101 0.00048 0.00054 0.00002 0.00003 -0.00085 0.00052 -0.00036 -0.00006 -0.00040 0.00046 0.00012 -0.00094 -0.00016 -0.00060 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="65">-0.00072 0.00052 0.00029 0.00083 -0.00061 -0.00047 -0.00034 -0.00034 0.00034 -0.00008 -0.00025 -0.00001 0.00002 0.00007 -0.00001 0.00004 -0.00056 -0.00058 0.00115 -0.00071 -0.00086 -0.00327 0.00012 0.00068 -0.00080 -0.00003 -0.00033 0.00036 -0.00045 -0.00018 0.00064 0.00005 0.00056 -0.00061 -0.00017 0.00020 -0.00003 -0.00319 -0.00212 0.00340 0.00154 -0.00275 0.00238 -0.00229 0.00284 -0.00138 0.00193 -0.00186 0.00145 0.00228 0.00130 0.00100 0.00003 0.00141 -0.00196 0.00275 -0.00062 0.00030 -0.00095 0.00126 0.00000 -0.00280 -0.00071 -0.00155 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="65">-0.00039 0.00035 0.00002 0.00002 -0.00026 -0.00028 -0.00030 -0.00029 0.00002 -0.00006 -0.00011 -0.00003 -0.00010 0.00002 -0.00005 -0.00002 0.00001 -0.00033 0.00033 -0.00001 -0.00016 -0.00213 0.00009 0.00002 -0.00011 -0.00001 -0.00014 0.00015 -0.00022 -0.00009 0.00032 0.00004 0.00029 -0.00033 -0.00011 -0.00009 0.00019 -0.00446 -0.00300 0.00467 0.00209 -0.00148 0.00130 -0.00105 0.00173 -0.00186 0.00232 -0.00232 0.00186 0.00329 0.00179 0.00154 0.00004 0.00144 -0.00281 0.00327 -0.00098 0.00025 -0.00135 0.00172 0.00012 -0.00374 -0.00087 -0.00215 0.00072</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="65">3.41354 3.37477 2.40442 2.68301 2.63692 1.92645 1.94754 1.94773 2.63566 2.80100 2.71788 2.06750 2.62500 2.06438 2.05760 1.57030 2.12950 2.01267 2.14092 1.92283 1.92281 1.91784 1.93803 2.04428 2.30087 1.98447 2.16370 2.13501 2.11563 2.14115 2.02641 1.97053 2.15912 2.15353 1.96144 2.07910 2.24265 -0.00324 3.14119 0.00327 -3.14045 1.07093 -1.04781 -2.08553 2.07891 0.00243 -3.13851 -3.12319 0.01905 0.00250 -3.13560 3.14071 0.00260 0.02630 -3.11595 -3.11174 0.02919 -0.00003 3.14159 3.13814 -0.00342 -0.00251 3.14146 3.13905 -0.00016</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">0.000217 0.000073 0.006709 0.001428</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">-2.493399e-06</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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 1 2 3 3 3 4 4 5 5 6 6 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">5 9 7 4 7 13 14 15 6 7 8 10 9 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8066 1.7857 1.2724 1.4198 1.3955 1.0196 1.0308 1.0308 1.3947 1.4823 1.4383 1.0941 1.3891 1.0924 1.0889</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">5 4 4 7 3 3 14 1 1 6 5 5 8 2 2 3 6 6 9 1 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">9 7 13 13 14 15 15 6 7 7 8 10 10 3 5 5 9 11 11 8 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">89.9724 122.011 115.3363 122.6466 110.1705 110.1776 110.0064 111.0361 117.1272 131.8367 113.7023 123.9788 122.3182 121.2295 122.6838 116.0863 112.9009 123.6919 123.4071 112.3882 119.1285 128.4833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">9 9 5 5 7 7 13 13 4 4 13 13 1 1 7 7 1 1 6 6 5 5 10 10 6 6 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 1 1 1 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 5 9 9 4 4 4 4 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">6 7 8 12 14 15 14 15 2 5 2 5 8 10 8 10 2 3 2 3 9 11 9 11 1 12 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">0.07 180.1488 -0.0799 -180.0544 61.4446 -60.1095 -119.432 119.014 0.246 -179.9562 -178.8132 0.9847 -0.045 -179.7593 179.8608 0.1465 1.4244 -178.3702 -178.4767 1.7286 -0.0159 180.0772 179.7038 -0.2031 0.0704 180.042 179.9777</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</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="1.4313"
                                 y3="-1.3591"
                                 z3="-0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.5131"
                                 y3="-1.5073"
                                 z3="0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.9611"
                                 y3="0.7692"
                                 z3="-0.0073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.3292"
                                 y3="0.5768"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3251"
                                 y3="-0.0519"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.9659" y3="1.1675" z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0752"
                                 y3="-0.3274"
                                 z3="-0.0072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3838" y3="1.0268" z3="0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7725"
                                 y3="-0.2947"
                                 z3="0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.4661"
                                 y3="2.1274"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.0831"
                                 y3="1.8527"
                                 z3="0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.7801"
                                 y3="-0.6860"
                                 z3="0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.6345"
                                 y3="1.7298"
                                 z3="-0.0130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.6882"
                                 y3="1.0711"
                                 z3="0.8229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.7044"
                                 y3="1.0647"
                                 z3="-0.8052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1313</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 2.948142 0.000000 4.004754 2.320203 0.000000 5.139083 2.764361 1.381638 0.000000 1.712440 2.344623 2.429184 3.708001 0.000000 2.569109 3.646920 2.953987 4.335533 1.377526 0.000000 2.710529 1.258611 1.409734 2.428641 1.427150 2.529997 0.000000 2.569012 4.648387 4.352544 5.730696 2.324196 1.424867 3.714655 0.000000 1.712247 4.453850 4.851695 6.163625 2.459420 2.324185 3.847850 1.377481 0.000000 3.617639 4.138635 2.781383 4.099840 2.183862 1.082224 2.898574 2.211085 3.344555 0.000000 3.611676 5.693387 5.159276 6.538005 3.351741 2.225325 4.695157 1.082193 2.169752 2.631383 0.000000 2.443352 5.356539 5.922762 7.220583 3.512713 3.369746 4.868537 2.209827 1.080914 4.347162 2.632645 0.000000 4.352072 3.239433 1.014619 2.049834 2.648507 2.660537 2.131882 4.079366 4.849792 2.137949 4.719243 5.929103 0.000000 5.726875 3.470741 1.939910 1.019187 4.248508 4.727098 3.077765 6.127145 6.654292 4.364422 6.864906 7.715827 2.313071 0.000000 5.735321 3.474984 1.939861 1.019143 4.257604 4.740488 3.080169 6.141845 6.667091 4.378773 6.881201 7.728972 2.313963 1.628193 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4428303 0.9069361 0.7205797</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-9.93698 -9.93318 -9.92406 -9.91916 -7.73249 -5.75389 -5.74829 -5.74450 -0.96007 -0.91156 -0.84440 -0.74852 -0.69500 -0.68359 -0.57783 -0.53179 -0.52644 -0.49424 -0.47302 -0.47217 -0.40694 -0.38251 -0.37433 -0.37071 -0.34101 -0.33162 -0.31599 -0.24280 -0.22357 -0.21971 -0.21816 -0.19733</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.08033 -0.00608 0.02289 0.03827 0.05445 0.05797 0.07666 0.11648 0.12649 0.13747 0.15107 0.16571 0.21280 0.23182 0.23333 0.26284 0.27519 0.29075 0.29376 0.31288 0.34229 0.34349 0.36054 0.37798 0.39576 0.40166 0.40380 0.40657 0.44443 0.45500 0.48419 0.49434 0.51234 0.52824 0.56493 0.56589 0.58545 0.59701 0.60206 0.63065 0.64315 0.72621 0.74072 0.79342 0.84814 0.86157 0.87480 0.90798 0.91355 0.93040 0.93901 0.97604 1.03852 1.07873 1.13992 1.23228 1.27560 1.35931 1.41390 1.70439 5.07751 5.12331 5.24205 7.45252 22.29568 22.44947 22.56075 22.65575 22.73253 31.40084 31.47846 41.56983 191.72534</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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">6   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">7   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">8   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">9   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">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="110">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="110">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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="110">0.74105 1.22734 0.97776 1.00668 1.10449 0.82212 1.79152 1.80091 1.80510 0.21099 0.20910 0.20922 0.62332 0.75046 0.79299 0.24124 0.47588 0.77988 1.13252 0.85918 0.97576 0.85343 1.29934 1.05840 1.01944 0.42746 0.24135 0.37468 1.15910 0.83126 0.82344 0.68750 0.89127 0.97683 1.24205 0.09160 0.21020 0.52645 1.15949 0.83084 0.86450 0.79623 0.82256 1.23145 0.97212 0.11281 0.49979 0.14491 1.17422 0.81396 0.75085 0.60886 0.92011 0.89367 0.86766 0.00135 -0.03556 0.31025 1.17434 0.81412 0.75222 0.49490 0.91637 0.92887 0.79064 0.06322 0.07619 0.23474 1.17448 0.81402 0.79484 0.14483 0.90635 0.85243 0.75771 0.01554 0.06273 0.14467 1.17438 0.81420 0.75789 0.45182 0.91520 0.92144 0.79245 0.04917 0.04690 0.23754 1.17433 0.81418 0.76228 0.61206 0.92947 0.90225 0.81960 0.16446 0.06324 0.30296 0.51905 0.24693 0.51577 0.23075 0.51004 0.21321 0.50538 0.20465 0.51103 0.21093 0.51107 0.21079</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2622 6.1073 -0.0169</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2364</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.4599 -57.2134 -60.8710</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.4820 0.0586 0.0484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3882 -1.3653 -5.0229 -14.4820 0.0586 0.0484</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-17.9486 41.3658 0.0789 -7.6272 44.5783 -0.0573 -20.0089 5.5656 -0.0067 -0.0901</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1248.2662 -424.9184 -69.7367 -91.7775 0.9827 30.8874 -0.0439 -0.1318 -0.0436 -273.8392 -251.3604 -87.0305 0.3278 0.0923 9.6374</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="1.335752"
                                 y3="-1.394731"
                                 z3="-0.018203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.703518"
                                 y3="-1.30083"
                                 z3="0.024964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.970534"
                                 y3="1.008946"
                                 z3="-0.01016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.388981"
                                 y3="0.9476"
                                 z3="-0.006861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.286034"
                                 y3="0.075411"
                                 z3="0.003563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.054585"
                                 y3="1.239226"
                                 z3="0.014431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.180309"
                                 y3="-0.141144"
                                 z3="0.008621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.472159"
                                 y3="0.996059"
                                 z3="0.006916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.788534"
                                 y3="-0.356483"
                                 z3="-0.009379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.634466"
                                 y3="2.249289"
                                 z3="0.031999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.223133"
                                 y3="1.789367"
                                 z3="0.014794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.772798"
                                 y3="-0.822078"
                                 z3="-0.017314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.574498"
                                 y3="1.947952"
                                 z3="-0.041231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.72273"
                                 y3="0.485049"
                                 z3="0.851687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.724689"
                                 y3="0.435968"
                                 z3="-0.836426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1313</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.041027 0.000000 4.087696 2.325424 0.000000 5.273495 2.810203 1.419777 0.000000 1.806571 2.419259 2.442084 3.777110 0.000000 2.649122 3.749551 3.033971 4.453177 1.394724 0.000000 2.811186 1.272355 1.395534 2.462486 1.482257 2.626825 0.000000 2.647249 4.765743 4.442745 5.861357 2.372076 1.438299 3.825410 0.000000 1.785668 4.590370 4.951073 6.313662 2.539528 2.356572 3.974721 1.389146 0.000000 3.711227 4.250831 2.885525 4.228951 2.201808 1.094091 3.001354 2.224485 3.381090 0.000000 3.701591 5.815610 5.252034 6.665516 3.400636 2.237243 4.808037 1.092412 2.189551 2.629263 0.000000 2.503422 5.497366 6.028147 7.377191 3.600478 3.411548 4.999762 2.235591 1.088861 4.391452 2.668859 0.000000 4.432113 3.252018 1.019580 2.072254 2.640076 2.723503 2.126545 4.157386 4.934317 2.230625 4.800579 6.022227 0.000000 5.466125 2.819584 2.021742 1.030750 4.117925 4.908413 2.750778 6.273071 6.621644 4.771749 7.116646 7.658112 2.748143 0.000000 5.443254 2.800642 2.021900 1.030847 4.113573 4.920431 2.742450 6.279001 6.613173 4.800471 7.129411 7.646302 2.746225 1.688828 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3101559 0.8669132 0.6897402</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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2485 NPrTT= 12452 LenC2= 2342 LenP2D= 8273.</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= 110 RedAO= T EigKep= 1.72D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15.</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">-776.016447672716</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.864248026300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152199646416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.156353158074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292105131773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.161240721022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004887562948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.261995571894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100754850872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.294150980747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032155408853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295546828513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001395847767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295926625357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000379796843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295971490060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044864703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295974736747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003246687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992352882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017616135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992424598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992389157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992470315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992480916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992481471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992481505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.295992481517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-776.295992482</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">7.742486213381e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.832915734021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.807904130096e+02</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=19633383.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56200 IEndB=       56200 NGot=   402653184 MDV=   383958420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958420 LenY=   383945879</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.96573394e-01 2.40279718e+00 -6.65653081e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 8 7 7 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000246938 -0.057531150 -0.000101349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296412 -0.015020466 -0.000653069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037517036 -0.003566773 -0.000648632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021526421 0.009060048 0.000030782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006488396 0.030154550 -0.000651879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009907142 0.012026956 -0.000056965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041126648 -0.002856012 0.001847782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003377900 0.012971933 0.000064690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026211002 0.009392768 0.000044901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002820039 0.006245315 0.000023980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003889554 0.005465589 0.000040803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004403462 -0.002067176 0.000024319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012920777 0.005587527 -0.000247381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011443675 -0.004876489 0.015505253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011772219 -0.004986623 -0.015223234</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057531150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015253182</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324724035357</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324814267586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090232229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811821760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002445826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815329445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003507685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815421901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815479794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815482061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815482220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815482320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815482323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324815482315</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">-776.324815482</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">7.735296015503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.810874176143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.701256661912e+02</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=19632151.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56200 IEndB=       56200 NGot=   402653184 MDV=   383958420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958420 LenY=   383945879</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=   6105 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="110">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="110">O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="110">-88.131137 -18.741311 -14.056249 -14.025080 -10.015294 -9.952522 -9.944131 -9.933921 -9.927815 -7.732239 -5.754021 -5.749104 -5.744199 -0.961898 -0.896094 -0.821283 -0.747123 -0.688627 -0.677232 -0.583134 -0.530611 -0.520504 -0.491786 -0.466424 -0.464829 -0.410141 -0.376791 -0.376225 -0.364957 -0.352229 -0.332239 -0.318943 -0.243307 -0.229611 -0.224977 -0.221264 -0.215312 -0.090090 -0.016145 -0.005995 0.035017 0.041188 0.042505 0.065502 0.108001 0.129509 0.135996 0.140331 0.142429 0.202550 0.222232 0.228054 0.262377 0.263632 0.280508 0.293417 0.295307 0.339196 0.344481 0.345269 0.380471 0.384137 0.392280 0.410994 0.412385 0.432941 0.443347 0.474104 0.487287 0.492383 0.498235 0.534005 0.544316 0.587820 0.600609 0.604982 0.620647 0.629394 0.703425 0.744861 0.776146 0.835353 0.850067 0.873317 0.887355 0.907439 0.927932 0.953504 0.961555 1.032066 1.057701 1.128371 1.212976 1.250341 1.344943 1.416501 1.682233 5.076127 5.108419 5.216291 7.412577 22.282944 22.443780 22.545829 22.622757 22.708236 31.390343 31.462498 41.550887 191.670944</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="110">121.095962 29.117900 22.047165 22.050610 15.957258 15.954140 15.955525 15.955553 15.956325 18.392650 17.454932 17.461097 17.470343 2.318000 2.290801 1.718864 1.938305 2.039042 1.763383 1.811727 1.596242 1.514443 1.382277 1.313776 1.557819 1.622277 1.352803 1.293134 1.709540 2.171599 1.364039 1.986452 1.639556 1.999334 1.346527 1.892154 2.273249 1.810173 1.691297 2.094884 2.056573 1.852560 1.693483 1.472286 1.222942 1.390237 2.161369 1.431219 1.400791 2.258262 1.365350 1.328734 1.541111 1.307209 1.502844 1.325344 1.980843 1.540176 1.441109 1.876511 1.544688 1.678447 1.768743 1.559613 2.267040 2.405003 2.759704 2.242192 2.495038 1.924351 2.900497 2.414720 2.224437 2.053046 2.274348 2.977679 2.437706 2.072165 2.276935 2.450906 2.657894 2.970989 2.797838 2.845791 2.914662 2.946499 2.720298 2.977673 3.195532 2.824535 2.987601 2.629537 2.665927 3.582311 2.847748 3.543118 5.137276 13.837252 13.888598 13.873590 29.783774 57.411485 57.405191 57.401716 57.390512 57.386961 80.093634 80.053160 105.844645 495.265015</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.735296015503D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT664.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 08:12:12 2017</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O N N C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.429953 -0.241563 -0.439687 -0.434709 -0.305363 -0.245614 0.332413 -0.161004 -0.544833 0.234019 0.253481 0.276752 0.289970 0.278044 0.278140</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="32">-9.95252 -9.94413 -9.93392 -9.92781 -7.73224 -5.75402 -5.74910 -5.74420 -0.96190 -0.89609 -0.82128 -0.74712 -0.68863 -0.67723 -0.58313 -0.53061 -0.52050 -0.49179 -0.46642 -0.46483 -0.41014 -0.37679 -0.37622 -0.36496 -0.35223 -0.33224 -0.31894 -0.24331 -0.22961 -0.22498 -0.22126 -0.21531</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.09009 -0.01614 -0.00600 0.03502 0.04119 0.04250 0.06550 0.10800 0.12951 0.13600 0.14033 0.14243 0.20255 0.22223 0.22805 0.26238 0.26363 0.28051 0.29342 0.29531 0.33920 0.34448 0.34527 0.38047 0.38414 0.39228 0.41099 0.41238 0.43294 0.44335 0.47410 0.48729 0.49238 0.49823 0.53401 0.54432 0.58782 0.60061 0.60498 0.62065 0.62939 0.70343 0.74486 0.77615 0.83535 0.85007 0.87332 0.88736 0.90744 0.92793 0.95350 0.96155 1.03207 1.05770 1.12837 1.21298 1.25034 1.34494 1.41650 1.68223 5.07613 5.10842 5.21629 7.41258 22.28294 22.44378 22.54583 22.62276 22.70824 31.39034 31.46250 41.55089 191.67094</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="110">O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="110">-88.13114 -18.74131 -14.05625 -14.02508 -10.01529 -9.95252 -9.94413 -9.93392 -9.92781 -7.73224 -5.75402 -5.74910 -5.74420 -0.96190 -0.89609 -0.82128 -0.74712 -0.68863 -0.67723 -0.58313 -0.53061 -0.52050 -0.49179 -0.46642 -0.46483 -0.41014 -0.37679 -0.37622 -0.36496 -0.35223 -0.33224 -0.31894 -0.24331 -0.22961 -0.22498 -0.22126 -0.21531 -0.09009 -0.01614 -0.00600 0.03502 0.04119 0.04250 0.06550 0.10800 0.12951 0.13600 0.14033 0.14243 0.20255 0.22223 0.22805 0.26238 0.26363 0.28051 0.29342 0.29531 0.33920 0.34448 0.34527 0.38047 0.38414 0.39228 0.41099 0.41238 0.43294 0.44335 0.47410 0.48729 0.49238 0.49823 0.53401 0.54432 0.58782 0.60061 0.60498 0.62065 0.62939 0.70343 0.74486 0.77615 0.83535 0.85007 0.87332 0.88736 0.90744 0.92793 0.95350 0.96155 1.03207 1.05770 1.12837 1.21298 1.25034 1.34494 1.41650 1.68223 5.07613 5.10842 5.21629 7.41258 22.28294 22.44378 22.54583 22.62276 22.70824 31.39034 31.46250 41.55089 191.67094</array>
                        <matrix cols="110"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">8   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">9   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">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="110">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="110">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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="110">0.74109 1.22727 0.97866 1.00655 1.10491 0.85316 1.79043 1.79843 1.80567 0.21139 0.20995 0.20957 0.60523 0.71157 0.79319 0.29255 0.50652 0.81844 1.13253 0.85918 0.97401 0.85843 1.26877 1.06698 1.03573 0.42024 0.26348 0.39297 1.15916 0.83122 0.82568 0.69803 0.88032 0.98709 1.22060 0.12371 0.16648 0.49543 1.15943 0.83104 0.85144 0.77132 0.81848 1.23260 0.97728 0.15541 0.50868 0.19428 1.17440 0.81400 0.74398 0.65481 0.88950 0.85170 0.84879 0.00113 -0.02611 0.30857 1.17439 0.81415 0.75356 0.50913 0.90575 0.92447 0.78275 0.04623 0.06969 0.23599 1.17452 0.81406 0.79186 0.19142 0.89620 0.84876 0.75049 0.06234 0.05170 0.16207 1.17441 0.81423 0.75893 0.45869 0.91042 0.91183 0.78854 0.05469 0.02277 0.24032 1.17445 0.81418 0.75947 0.63836 0.89736 0.89273 0.80220 0.15999 0.06961 0.30321 0.51282 0.25302 0.51062 0.24012 0.50672 0.22439 0.49516 0.18012 0.49665 0.19638 0.49650 0.19620</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O N N C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.335403 -0.272325 -0.387723 -0.499957 -0.260764 -0.216113 0.256581 -0.134839 -0.511566 0.234158 0.249263 0.268890 0.324717 0.306973 0.307301</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">7.08372576e-01 1.14791112e+00 -1.12766015e-02</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">1.8005 2.9177 -0.0287</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.8442 -60.7043 -61.2584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6665 -0.0584 0.1840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7581 -3.1020 -3.6560 -0.6665 -0.0584 0.1840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.1359 18.9453 0.2471 16.2432 -12.4167 0.4545 -19.4202 -0.2775 -0.0404 -0.2802</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1313.1694 -442.9392 -70.9978 133.8070 -2.0104 87.9167 -0.4366 0.6954 -0.6868 -365.5342 -257.4077 -94.0906 2.0802 0.4630 22.7927</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">-776.3248155</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">1.345E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.192E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.0244534,-2.3062719,-2.7181815,-0.4954899,-0.0434385,0.1368108</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H6N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7083726 1.1479111 -0.0112766</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="1.3357524"
                        y3="-1.39473097"
                        z3="-0.01820311">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000179958 0.000018508 0.000200010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040800 0.000074492 0.000157811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000176272 -0.000058786 0.000081934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000206241 0.000050436 0.000026197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000121685 -0.000051402 -0.000049631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015765 -0.000034227 0.000104815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002880 0.000014228 -0.000432965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000112294 -0.000060718 0.000059012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000160353 0.000184165 -0.000161029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007695 -0.000030403 0.000013375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026469 -0.000035222 0.000008087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000046094 -0.000023583 -0.000028258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000061007 -0.000064244 0.000027776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005164 0.000008313 -0.000234286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014290 0.000008443 0.000227151</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.70351797"
                        y3="-1.30083049"
                        z3="0.02496351"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.97053412"
                        y3="1.00894556"
                        z3="-0.01015994"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.38898144"
                        y3="0.94759989"
                        z3="-0.00686053"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28603411"
                        y3="0.07541056"
                        z3="0.00356267"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.05458495"
                        y3="1.23922597"
                        z3="0.01443063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18030942"
                        y3="-0.14114425"
                        z3="0.00862077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47215898"
                        y3="0.99605875"
                        z3="0.00691579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.78853368"
                        y3="-0.35648273"
                        z3="-0.00937893"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.63446551"
                        y3="2.24928893"
                        z3="0.03199882"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.22313313"
                        y3="1.78936747"
                        z3="0.01479383"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.77279802"
                        y3="-0.82207752"
                        z3="-0.01731357"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.57449837"
                        y3="1.94795245"
                        z3="-0.04123087"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.7227302"
                        y3="0.48504873"
                        z3="0.85168707"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.72468926"
                        y3="0.43596766"
                        z3="-0.83642613"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1313</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000073098</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H6N2OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.33575"
                        y3="-1.39473"
                        z3="-0.0182"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.70352"
                        y3="-1.30083"
                        z3="0.02496"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.97053"
                        y3="1.00895"
                        z3="-0.01016"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-3.38898"
                        y3="0.9476"
                        z3="-0.00686"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.28603"
                        y3="0.07541"
                        z3="0.00356"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.05459"
                        y3="1.23923"
                        z3="0.01443"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.18031"
                        y3="-0.14114"
                        z3="0.00862"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47216"
                        y3="0.99606"
                        z3="0.00692"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.78853"
                        y3="-0.35648"
                        z3="-0.00938"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.63447"
                        y3="2.24929"
                        z3="0.0320"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.22313"
                        y3="1.78937"
                        z3="0.01479"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.7728"
                        y3="-0.82208"
                        z3="-0.01731"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.5745"
                        y3="1.94795"
                        z3="-0.04123"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.72273"
                        y3="0.48505"
                        z3="0.85169"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.72469"
                        y3="0.43597"
                        z3="-0.83643"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
               </bondArray>
               <formula concise="C 5 H 6 N 2 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1313</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/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;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-7717.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=000073098-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=3GB</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">000073098</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">32 16 14 14 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">0 0 2 2 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000422 0.000127 0.140618 0.039545</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.104336e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">490.8941042068</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">110</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.335752"
                                 y3="-1.394731"
                                 z3="-0.018203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.703518"
                                 y3="-1.30083"
                                 z3="0.024964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.970534"
                                 y3="1.008946"
                                 z3="-0.01016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.388981"
                                 y3="0.9476"
                                 z3="-0.006861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.286034"
                                 y3="0.075411"
                                 z3="0.003563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.054585"
                                 y3="1.239226"
                                 z3="0.014431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.180309"
                                 y3="-0.141144"
                                 z3="0.008621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.472159"
                                 y3="0.996059"
                                 z3="0.006916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.788534"
                                 y3="-0.356483"
                                 z3="-0.009379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.634466"
                                 y3="2.249289"
                                 z3="0.031999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.223133"
                                 y3="1.789367"
                                 z3="0.014794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.772798"
                                 y3="-0.822078"
                                 z3="-0.017314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.574498"
                                 y3="1.947952"
                                 z3="-0.041231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.72273"
                                 y3="0.485049"
                                 z3="0.851687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.724689"
                                 y3="0.435968"
                                 z3="-0.836426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1313</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.041027 0.000000 4.087696 2.325424 0.000000 5.273495 2.810202 1.419777 0.000000 1.806571 2.419259 2.442084 3.777110 0.000000 2.649122 3.749550 3.033971 4.453176 1.394724 0.000000 2.811185 1.272355 1.395534 2.462486 1.482256 2.626824 0.000000 2.647249 4.765743 4.442745 5.861357 2.372076 1.438299 3.825409 0.000000 1.785669 4.590371 4.951073 6.313662 2.539529 2.356572 3.974721 1.389147 0.000000 3.711227 4.250831 2.885525 4.228951 2.201808 1.094091 3.001354 2.224484 3.381090 0.000000 3.701591 5.815609 5.252034 6.665515 3.400636 2.237243 4.808036 1.092411 2.189551 2.629262 0.000000 2.503423 5.497366 6.028148 7.377191 3.600479 3.411549 4.999761 2.235592 1.088861 4.391452 2.668859 0.000000 4.432112 3.252017 1.019579 2.072253 2.640075 2.723503 2.126545 4.157385 4.934317 2.230625 4.800578 6.022227 0.000000 5.466125 2.819584 2.021742 1.030750 4.117925 4.908413 2.750779 6.273071 6.621644 4.771749 7.116646 7.658112 2.748143 0.000000 5.443254 2.800641 2.021900 1.030847 4.113573 4.920431 2.742450 6.279001 6.613173 4.800472 7.129411 7.646302 2.746225 1.688827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H6N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.497834"
                                 y3="-1.166344"
                                 z3="-0.012179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.524115"
                                 y3="-1.504134"
                                 z3="0.027417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.115813"
                                 y3="0.744365"
                                 z3="-0.014329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.511242"
                                 y3="0.482565"
                                 z3="-0.012408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.250281"
                                 y3="0.140191"
                                 z3="0.004413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.846073"
                                 y3="1.401228"
                                 z3="0.012929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.170561"
                                 y3="-0.282035"
                                 z3="0.008466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.283812"
                                 y3="1.361456"
                                 z3="0.007626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.78875"
                                 y3="0.067387"
                                 z3="-0.004617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.286986"
                                 y3="2.341575"
                                 z3="0.027271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.914731"
                                 y3="2.253229"
                                 z3="0.014149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.829086"
                                 y3="-0.253994"
                                 z3="-0.010202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.856843"
                                 y3="1.729948"
                                 z3="-0.047541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.77731"
                                 y3="-0.020429"
                                 z3="0.84704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.769814"
                                 y3="-0.073611"
                                 z3="-0.840933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 6 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1313</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3101559 0.8669133 0.6897403</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= 2485 NPrTT= 12452 LenC2= 2342 LenP2D= 8273.</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= 110 RedAO= T EigKep= 1.72D-03 NBF= 110</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110</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= 108 108 108 108 108 MxSgAt= 15 MxSgA2= 15.</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">-776.066944058265</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.937896884546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.129047173719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.220026715887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.282129831341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.245372770452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025346054565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.316895503753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071522733301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.323961753979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007066250226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324689132990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000727379010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324741382037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052249048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324757398868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016016831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324758601276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001202408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324810974402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052373126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811042284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324810969024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811064629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811073456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811073495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811073562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.324811073557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-776.324811074</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">7.735296893728e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.810874370717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.701257660639e+02</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=19632331.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56380 IEndB=       56380 NGot=   402653184 MDV=   383958240</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383958240 LenY=   383945699</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=   6105 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 402652920 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=19621003.</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= 6105 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 5.63D-15 2.08D-09 XBig12= 2.80D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 5.63D-15 2.08D-09 XBig12= 8.49D+01 2.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 5.63D-15 2.08D-09 XBig12= 7.48D-01 1.18D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 5.63D-15 2.08D-09 XBig12= 8.78D-04 3.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.63D-15 2.08D-09 XBig12= 1.62D-07 6.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 5.63D-15 2.08D-09 XBig12= 2.64D-11 7.33D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.63D-15 2.08D-09 XBig12= 1.30D-15 4.93D-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 228 with 48 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 85.18 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">125.730 3.382 91.733 -0.127 0.154 38.083</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">232.909 10.563 228.536 -0.417 0.223 54.809</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">PT272.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 08:13:24 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-88.13114 -18.74130 -14.05625 -14.02508 -10.01529 -9.95251 -9.94413 -9.93391 -9.92781 -7.73224 -5.75403 -5.74911 -5.74421 -0.96190 -0.89609 -0.82128 -0.74712 -0.68862 -0.67723 -0.58313 -0.53061 -0.52050 -0.49178 -0.46643 -0.46483 -0.41014 -0.37679 -0.37622 -0.36495 -0.35223 -0.33223 -0.31894 -0.24331 -0.22961 -0.22498 -0.22126 -0.21531</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.09009 -0.01614 -0.00598 0.03502 0.04119 0.04251 0.06550 0.10801 0.12951 0.13600 0.14033 0.14242 0.20256 0.22223 0.22804 0.26241 0.26367 0.28052 0.29340 0.29529 0.33924 0.34448 0.34527 0.38048 0.38417 0.39228 0.41102 0.41238 0.43294 0.44334 0.47410 0.48728 0.49238 0.49824 0.53402 0.54430 0.58778 0.60059 0.60500 0.62064 0.62940 0.70345 0.74488 0.77613 0.83535 0.85009 0.87332 0.88736 0.90745 0.92793 0.95350 0.96156 1.03208 1.05777 1.12837 1.21298 1.25034 1.34495 1.41651 1.68219 5.07617 5.10840 5.21632 7.41261 22.28295 22.44378 22.54583 22.62276 22.70824 31.39034 31.46249 41.55090 191.67094</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O N N C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.335355 -0.272303 -0.387714 -0.499929 -0.260550 -0.216250 0.256461 -0.134791 -0.511612 0.234175 0.249248 0.268908 0.324735 0.306971 0.307296</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">S O N N C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.335355 -0.272303 -0.062980 0.114338 -0.260550 0.017925 0.256461 0.114457 -0.242704</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">5.38455192e-01 1.23680348e+00 -1.36991439e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.25730466e+02 3.38178133e+00 9.17326953e+01 -1.27255285e-01 1.54488091e-01 3.80830170e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-24.2392 -6.0628 0.0009 0.0018 0.0020 3.2520 11.4269 110.7385 134.4889</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="15">16 8 7 7 6 6 6 6 6 1 1 1 1 1 1</array>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">142.02008</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 0.00758 1.2E-4 -0.00758 0.99997 4.0E-4 -1.2E-4 -4.0E-4 1.0</matrix>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.107664</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000073098</scalar>
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            </propertyList>
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                  <array dataType="xsd:double"
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                         size="3"
                         units="nonsi:debye">0.7083336 1.1480156 -0.0113251</array>
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                         delimiter="|"
                         dictRef="cc:polarizability"
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               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1313</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H6N2OS/c6-7-5(8)4-2-1-3-9-4/h1-3,7H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,5,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,8.1/rA:15SO1NNC3C3C3C3C3HHHHHH/rB:;;s3;s1;s5;s2s3s5;s6;s1s8;s6;s8;s9;s3;s4;s4;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
