<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244633</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.52224"
                        y3="-1.14297"
                        z3="-0.93734"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.84867"
                        y3="1.02424"
                        z3="1.96011"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.06383"
                        y3="-1.4411"
                        z3="-1.74863"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.75466"
                        y3="2.6604"
                        z3="-0.67008"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.87102"
                        y3="2.4156"
                        z3="0.36474"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.66899"
                        y3="-0.13417"
                        z3="0.14991"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.9028"
                        y3="1.98198"
                        z3="-0.12356"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.16987"
                        y3="-0.34262"
                        z3="0.50428"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1138"
                        y3="0.17024"
                        z3="1.01912"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.14259"
                        y3="0.52251"
                        z3="-0.03692"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.29825"
                        y3="-0.1359"
                        z3="0.48684"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45027"
                        y3="-1.71554"
                        z3="0.57164"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.61103"
                        y3="0.34705"
                        z3="0.99333"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.36544"
                        y3="0.02204"
                        z3="-0.51371"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.67061"
                        y3="-2.21144"
                        z3="0.10426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.62663"
                        y3="-1.34565"
                        z3="-0.43964"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.33029"
                        y3="-0.94925"
                        z3="-0.94864"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0420"
                        y3="0.8480"
                        z3="1.89032"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.70931"
                        y3="-2.40015"
                        z3="0.99186"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.10248"
                        y3="0.71398"
                        z3="-0.94044"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.87669"
                        y3="-3.28303"
                        z3="0.16173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.57575"
                        y3="-1.73901"
                        z3="-0.80762"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.64281"
                        y3="0.12129"
                        z3="0.34564"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C10H6N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</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/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/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-3563.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=000244633.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244633</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">11 17 13 17 7 7 13 17 23 10 9 10 12 11 18 14 13 15 19 16 20 16 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.7586 1.8184 1.204 1.1916 1.2184 1.2211 1.436 1.4092 1.0256 1.4816 1.4751 1.4098 1.4029 1.3342 1.1061 1.4047 1.4877 1.3977 1.0928 1.3944 1.0973 1.3998 1.0927 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">11 13 13 17 4 4 5 9 9 10 8 8 11 7 7 8 1 1 9 8 8 15 2 2 6 10 10 16 12 12 16 14 14 15 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">17 17 23 23 5 10 10 10 12 12 11 18 18 8 14 14 9 13 13 15 19 19 6 11 11 16 20 20 16 21 21 15 22 22 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">94.0526 118.3332 120.2626 121.4021 124.9169 117.4884 117.5932 121.4038 119.8301 118.7557 123.6116 115.5594 120.8273 121.0161 118.1651 120.8184 124.5815 110.4396 124.967 120.3755 119.737 119.8875 120.9738 129.059 109.9606 119.6371 119.4756 120.8873 120.4509 119.6691 119.8797 119.959 119.9039 120.137 124.9082 107.2021 127.8885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">17 17 11 11 17 17 23 23 13 13 23 23 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 8 8 18 18 7 7 8 8 1 1 9 9 8 8 19 19 10 10 20 20 12 12 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">11 11 17 17 13 13 13 13 17 17 17 17 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">9 13 3 6 2 11 2 11 1 3 1 3 8 14 8 14 11 18 11 18 7 14 7 14 15 19 15 19 1 13 1 13 16 20 16 20 2 6 2 6 16 21 16 21 15 22 15 22 14 22 14 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">177.7835 -1.0171 -179.7176 0.6466 178.4888 -0.6563 -2.0388 178.8161 -0.0912 -179.7128 -179.5572 0.8212 175.9982 -3.7768 -4.4322 175.7928 -116.0149 63.5265 65.1755 -115.2831 0.7568 -179.4741 179.5789 -0.652 179.1061 -0.9148 0.265 -179.7558 2.3371 -179.0344 -177.1812 1.4473 -179.6108 0.4286 0.6137 -179.347 -177.949 1.107 3.256 -177.6879 0.1577 179.9606 -179.8215 -0.0185 -0.1815 179.9231 179.7786 -0.1168 -0.2015 179.6937 179.9959 -0.1089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 7021 NPrTT= 36420 LenC2= 6237 LenP2D= 20716.</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= 190 RedAO= T EigKep= 6.37D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 14 out of a maximum of 123</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="63">0.00144 0.00622 0.00882 0.01186 0.01396 0.01629 0.01758 0.01821 0.02037 0.02058 0.02090 0.02106 0.02107 0.02115 0.02135 0.02416 0.03025 0.03922 0.04797 0.09602 0.14718 0.15831 0.15950 0.16000 0.16027 0.16036 0.19403 0.21295 0.21994 0.22883 0.23221 0.23729 0.24316 0.24738 0.24962 0.24994 0.25093 0.25232 0.27492 0.30354 0.31100 0.33064 0.33257 0.34057 0.34507 0.34526 0.34666 0.37019 0.38546 0.39344 0.42670 0.43191 0.43250 0.43480 0.45438 0.46016 0.47091 0.53577 0.59748 0.73956 0.95610 1.01440 1.06905</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.24172610D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00100229 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">3.45978 3.56467 2.37227 2.34458 2.43956 2.44463 2.67808 2.63842 1.93464 2.81290 2.77760 2.70503 2.69524 2.58605 2.07297 2.66778 2.82773 2.66087 2.06799 2.65972 2.06515 2.67369 2.06872 2.06764 1.58053 2.09715 2.09672 2.08931 2.15463 2.05632 2.07204 2.15658 2.09774 2.02628 2.23243 2.06116 1.98953 2.12331 2.02254 2.13668 2.24347 1.93947 2.09837 2.12919 2.07500 2.07807 2.15170 2.20899 1.92249 2.08977 2.06929 2.12405 2.09943 2.08627 2.09740 2.08491 2.09386 2.10441 2.17270 1.88501 2.22546 3.06122 -0.01370 -3.13953 0.00940 3.13162 -0.00772 -0.01419 3.12966 -0.00268 -3.13665 -3.14008 0.00914 -2.90754 0.27204 0.25508 -2.84854 -2.64310 0.51131 0.57860 -2.55018 0.12300 -3.05907 -3.09569 0.00542 3.07420 -0.02064 0.00693 -3.08791 0.12647 -3.08710 -3.02749 0.04212 3.08960 -0.03894 -0.01369 3.14095 -3.12462 0.01462 0.07731 -3.06663 -0.01100 -3.13896 3.08376 -0.04420 0.00946 -3.13022 3.13759 -0.00209 0.00253 -3.14099 3.13040 -0.01312</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00006 -0.00008 0.00004 -0.00033 -0.00011 -0.00006 0.00000 0.00016 -0.00001 -0.00029 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00008 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00009 0.00004 -0.00012 -0.00008 0.00000 0.00008 -0.00005 -0.00001 0.00006 -0.00011 0.00017 -0.00006 -0.00012 0.00002 0.00010 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00008 -0.00008 0.00000 -0.00010 -0.00002 -0.00002 -0.00007 0.00005 -0.00001 -0.00027 -0.00008 0.00005 0.00002 -0.00004 -0.00002 0.00012 -0.00009 -0.00005 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00004 -0.00018 0.00012 0.00005 0.00017 -0.00027 0.00009 -0.00025 0.00011 0.00015 0.00001 0.00013 -0.00014 -0.00015 -0.00008 0.00022 -0.00003 0.00001 0.00002 -0.00004 -0.00004 0.00007 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00004 0.00006 -0.00029 -0.00030 0.00001 0.00021 0.00005 -0.00017 0.00010 -0.00011 -0.00006 0.00015 -0.00012 0.00009 -0.00130 -0.00138 -0.00093 -0.00101 -0.00015 -0.00035 0.00002 -0.00018 0.00035 0.00044 0.00017 0.00026 -0.00032 -0.00027 -0.00017 -0.00012 0.00006 0.00007 0.00025 0.00026 -0.00005 0.00008 -0.00013 0.00000 0.00010 0.00032 0.00010 0.00032 -0.00005 0.00002 -0.00010 -0.00003 -0.00010 -0.00003 -0.00024 -0.00017 0.00019 0.00013 0.00012 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00018 -0.00030 0.00001 -0.00029 -0.00018 -0.00012 0.00001 0.00030 -0.00002 -0.00085 0.00016 0.00007 -0.00001 0.00001 0.00003 0.00004 -0.00013 0.00007 -0.00005 -0.00003 0.00005 0.00005 0.00002 0.00001 0.00006 -0.00004 -0.00009 0.00013 0.00052 -0.00016 -0.00035 -0.00045 0.00030 0.00018 0.00015 -0.00021 0.00006 -0.00026 0.00034 -0.00009 -0.00025 -0.00003 0.00028 -0.00018 0.00017 0.00002 0.00003 -0.00006 0.00002 -0.00002 0.00003 0.00000 0.00005 0.00003 -0.00008 0.00006 0.00000 -0.00006 -0.00004 -0.00001 0.00006 0.00051 0.00033 0.00012 -0.00036 -0.00039 -0.00008 -0.00026 0.00005 0.00032 -0.00017 0.00020 -0.00029 0.00141 0.00166 0.00093 0.00118 -0.00103 -0.00060 -0.00153 -0.00110 -0.00044 -0.00070 0.00005 -0.00021 0.00055 0.00021 0.00011 -0.00023 0.00011 0.00029 -0.00031 -0.00013 -0.00008 -0.00026 0.00017 0.00000 0.00010 -0.00022 -0.00004 -0.00036 0.00003 -0.00041 0.00037 -0.00006 -0.00002 -0.00015 0.00016 0.00003 -0.00007 0.00006 0.00036 0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00026 -0.00038 0.00001 -0.00039 -0.00020 -0.00013 -0.00006 0.00035 -0.00002 -0.00113 0.00008 0.00012 0.00001 -0.00003 0.00001 0.00016 -0.00022 0.00002 -0.00005 -0.00006 0.00001 0.00001 0.00003 0.00000 0.00010 -0.00004 -0.00005 0.00010 0.00034 -0.00004 -0.00029 -0.00028 0.00003 0.00027 -0.00010 -0.00010 0.00020 -0.00024 0.00047 -0.00023 -0.00039 -0.00010 0.00051 -0.00021 0.00018 0.00004 0.00000 -0.00010 0.00010 0.00002 -0.00001 -0.00002 0.00007 0.00003 -0.00010 0.00008 0.00003 -0.00011 -0.00007 -0.00005 0.00012 0.00022 0.00003 0.00013 -0.00015 -0.00034 -0.00024 -0.00016 -0.00007 0.00026 -0.00003 0.00008 -0.00020 0.00011 0.00028 0.00001 0.00018 -0.00118 -0.00095 -0.00151 -0.00128 -0.00009 -0.00026 0.00022 0.00005 0.00022 -0.00006 -0.00006 -0.00035 0.00017 0.00035 -0.00005 0.00013 -0.00014 -0.00018 0.00004 0.00000 0.00020 0.00010 0.00006 -0.00004 -0.00003 -0.00039 0.00026 -0.00010 -0.00012 -0.00018 -0.00008 -0.00014 0.00012 0.00018 0.00048 0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">3.46004 3.56430 2.37228 2.34419 2.43936 2.44449 2.67802 2.63877 1.93462 2.81177 2.77768 2.70515 2.69525 2.58602 2.07298 2.66794 2.82751 2.66089 2.06794 2.65965 2.06517 2.67370 2.06875 2.06764 1.58063 2.09711 2.09666 2.08941 2.15496 2.05628 2.07174 2.15630 2.09777 2.02656 2.23233 2.06106 1.98973 2.12307 2.02300 2.13645 2.24307 1.93937 2.09887 2.12898 2.07518 2.07811 2.15170 2.20890 1.92259 2.08979 2.06929 2.12403 2.09950 2.08630 2.09731 2.08499 2.09388 2.10431 2.17263 1.88496 2.22557 3.06144 -0.01368 -3.13940 0.00926 3.13128 -0.00796 -0.01435 3.12959 -0.00243 -3.13668 -3.14000 0.00894 -2.90743 0.27231 0.25508 -2.84836 -2.64428 0.51036 0.57709 -2.55146 0.12291 -3.05933 -3.09547 0.00548 3.07443 -0.02070 0.00687 -3.08826 0.12664 -3.08675 -3.02755 0.04225 3.08947 -0.03912 -0.01365 3.14095 -3.12442 0.01472 0.07737 -3.06667 -0.01103 -3.13934 3.08402 -0.04429 0.00934 -3.13040 3.13751 -0.00223 0.00265 -3.14081 3.13088 -0.01257</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">0.000331 0.000058 0.003505 0.001002</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.658400e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">11 17 13 17 7 7 13 17 23 10 9 10 12 11 18 14 13 15 19 16 20 16 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8308 1.8863 1.2553 1.2407 1.291 1.2936 1.4172 1.3962 1.0238 1.4885 1.4698 1.4314 1.4263 1.3685 1.097 1.4117 1.4964 1.4081 1.0943 1.4075 1.0928 1.4149 1.0947 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">11 13 13 17 4 4 5 9 9 10 8 8 11 7 7 8 1 1 9 8 8 15 2 2 6 10 10 16 12 12 16 14 14 15 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">17 17 23 23 5 10 10 10 12 12 11 18 18 8 14 14 9 13 13 15 19 19 6 11 11 16 20 20 16 21 21 15 22 22 3 6 6</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">90.5579 120.1578 120.1331 119.7087 123.451 117.8182 118.719 123.5632 120.1918 116.0975 127.909 118.0959 113.9915 121.657 115.8828 122.4228 128.5411 111.1237 120.2276 121.9934 118.8888 119.0646 123.2834 126.5659 110.1506 119.735 118.5616 121.699 120.2887 119.5342 120.1724 119.4568 119.9693 120.5739 124.4863 108.003 127.5092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">17 17 11 11 17 17 23 23 13 13 23 23 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 8 8 18 18 7 7 8 8 1 1 9 9 8 8 19 19 10 10 20 20 12 12 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 11 17 17 13 13 13 13 17 17 17 17 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">9 13 3 6 2 11 2 11 1 3 1 3 8 14 8 14 11 18 11 18 7 14 7 14 15 19 15 19 1 13 1 13 16 20 16 20 2 6 2 6 16 21 16 21 15 22 15 22 14 22 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">175.3952 -0.7851 -179.8816 0.5387 179.4285 -0.4421 -0.8131 179.3163 -0.1537 -179.7168 -179.9131 0.5237 -166.5895 15.5865 14.6148 -163.2092 -151.4386 29.2958 33.1512 -146.1144 7.0474 -175.272 -177.3698 0.3108 176.1388 -1.1824 0.397 -176.9242 7.2464 -176.8779 -173.4627 2.4131 177.0213 -2.231 -0.7844 179.9633 -179.0275 0.8378 4.4298 -175.7049 -0.6302 -179.849 176.6864 -2.5323 0.5423 -179.3482 179.7705 -0.12 0.1448 -179.9654 179.3586</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.52224"
                                 y3="-1.142966"
                                 z3="-0.937342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.848673"
                                 y3="1.02424"
                                 z3="1.960108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.063828"
                                 y3="-1.441097"
                                 z3="-1.74863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.754656"
                                 y3="2.660401"
                                 z3="-0.670079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.871017"
                                 y3="2.415604"
                                 z3="0.36474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.668989"
                                 y3="-0.13417"
                                 z3="0.149908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.9028"
                                 y3="1.981975"
                                 z3="-0.123559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.16987"
                                 y3="-0.342618"
                                 z3="0.504282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.113797"
                                 y3="0.170237"
                                 z3="1.019117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.142588"
                                 y3="0.522507"
                                 z3="-0.036915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.298246"
                                 y3="-0.135903"
                                 z3="0.486843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.450267"
                                 y3="-1.715542"
                                 z3="0.571643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.611025"
                                 y3="0.347047"
                                 z3="0.993325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.36544"
                                 y3="0.022035"
                                 z3="-0.513712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.670611"
                                 y3="-2.211436"
                                 z3="0.104259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.626633"
                                 y3="-1.345653"
                                 z3="-0.439644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.330292"
                                 y3="-0.94925"
                                 z3="-0.948642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.042003"
                                 y3="0.848002"
                                 z3="1.890323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.70931"
                                 y3="-2.400148"
                                 z3="0.991863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.10248"
                                 y3="0.713984"
                                 z3="-0.940441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.876685"
                                 y3="-3.283028"
                                 z3="0.161733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.575745"
                                 y3="-1.739007"
                                 z3="-0.80762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.642809"
                                 y3="0.121286"
                                 z3="0.34564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.853754 0.000000 2.684537 4.616192 0.000000 5.729648 6.402515 8.029775 0.000000 4.481798 4.279858 6.610081 2.163070 0.000000 2.609274 2.300360 2.338462 7.053029 5.211445 0.000000 4.707271 5.275928 7.068163 1.218444 1.221084 5.966380 0.000000 3.156944 4.487362 5.802919 3.592881 2.777872 4.856294 2.516963 0.000000 2.745168 3.015681 5.085230 4.157201 2.537664 3.672544 2.941898 1.475085 0.000000 4.124989 5.399308 6.730922 2.312167 2.315607 5.851543 1.481571 1.409793 2.516063 0.000000 1.758594 2.433160 3.788049 5.058043 3.351238 2.394567 3.886476 2.476819 1.334150 3.542198 0.000000 3.382407 5.283477 5.988675 4.732038 4.176686 5.374512 3.789423 1.402883 2.490520 2.420437 3.171242 0.000000 2.670780 1.204050 3.581398 6.075282 4.098617 1.436040 4.928999 3.874270 2.503612 4.867136 1.487667 4.574514 0.000000 5.042431 6.763091 7.672014 2.712652 3.566931 7.067389 2.476469 2.447409 3.804815 1.404697 4.772423 2.804471 6.172109 0.000000 4.450456 6.661552 7.027040 4.933706 4.971508 6.671405 4.269207 2.429964 3.776541 2.788043 4.495112 1.397712 5.935651 2.419312 0.000000 5.176841 7.301013 7.801650 4.106326 4.731544 7.418987 3.760933 2.816516 4.291471 2.419628 5.155221 2.428186 6.620197 1.394374 1.399782 0.000000 1.818435 3.547879 1.191625 7.080520 5.540597 1.409214 6.054593 4.767646 3.933340 5.740186 2.617511 5.074664 2.443147 6.779778 6.221941 6.986775 0.000000 3.761748 2.813064 5.887022 4.202588 2.370313 4.141103 3.020575 2.192561 1.106128 2.931319 2.125082 3.246158 2.766846 4.251150 4.461890 4.868240 4.701349 0.000000 3.206580 5.032214 5.586853 5.705668 4.859105 5.001304 4.676707 2.164089 2.699097 3.413881 3.067920 1.092835 4.309490 3.897275 2.161054 3.416423 4.710525 3.452851 0.000000 5.923322 7.538433 8.484464 2.382911 3.878319 7.893286 2.667150 3.435671 4.681081 2.166610 5.650424 3.901696 6.996088 1.097324 3.420487 2.172402 7.616595 5.020749 4.994519 0.000000 5.013818 7.386910 7.430540 6.002595 6.044694 7.263697 5.361912 3.417099 4.647917 3.880780 5.238334 2.158635 6.632040 3.408599 1.092739 2.162752 6.723542 5.345294 2.483165 4.323594 0.000000 6.128419 8.391534 8.695773 4.763410 5.688605 8.453875 4.632308 3.907809 5.382749 3.410086 6.224897 3.416362 7.697057 2.156963 2.164312 1.091305 7.946636 5.940969 4.315619 2.501757 2.492078 0.000000 3.603100 2.576967 2.676234 7.886779 5.972147 1.025619 6.821093 5.833319 4.579074 6.808006 3.357408 6.367934 2.144437 8.054836 7.680232 8.435179 2.131646 4.907298 5.951505 8.859197 8.256268 9.474832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7374179 0.2777314 0.2348390</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-14.23910 -14.07000 -10.05720 -10.04730 -9.98894 -9.97012 -9.96939 -9.95493 -9.95111 -9.94884 -9.94846 -9.94636 -7.73410 -5.75631 -5.75141 -5.74400 -1.19099 -1.03602 -1.02122 -1.01919 -0.90036 -0.84726 -0.80229 -0.76380 -0.74539 -0.70106 -0.66420 -0.63574 -0.59523 -0.58779 -0.56251 -0.54337 -0.52032 -0.50895 -0.49052 -0.47632 -0.46758 -0.45470 -0.44775 -0.44178 -0.42933 -0.41687 -0.40480 -0.39894 -0.39252 -0.37409 -0.36703 -0.35318 -0.34117 -0.32308 -0.29337 -0.28255 -0.27867 -0.27694 -0.27548 -0.27045 -0.26046 -0.24218 -0.22599</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.14013 -0.11240 -0.07644 -0.06052 -0.03626 -0.01994 0.01975 0.02492 0.05605 0.06312 0.06463 0.10336 0.10918 0.11703 0.12443 0.12726 0.13344 0.14771 0.15551 0.18272 0.19043 0.20051 0.20689 0.21983 0.23316 0.23574 0.23875 0.24244 0.25195 0.26998 0.27992 0.29132 0.29361 0.30670 0.31170 0.31681 0.32593 0.32947 0.34018 0.34712 0.35725 0.36421 0.36932 0.37974 0.39101 0.39739 0.41940 0.42160 0.43715 0.44741 0.45611 0.46172 0.47046 0.49706 0.50552 0.51492 0.52520 0.54400 0.55955 0.57133 0.57556 0.58600 0.58824 0.59918 0.60129 0.62327 0.63278 0.66319 0.66991 0.68724 0.68991 0.71522 0.71935 0.73136 0.74663 0.76685 0.77614 0.78862 0.79825 0.81415 0.83759 0.86584 0.87691 0.89728 0.91326 0.93012 0.95188 0.96522 0.96738 1.00012 1.03643 1.04530 1.05480 1.10181 1.14123 1.18763 1.26653 1.28966 1.32999 1.40287 1.45295 1.58414 1.59562 1.65305 1.79636 5.09450 5.12510 5.23312 7.48700 22.23161 22.37390 22.40276 22.49482 22.53483 22.54233 22.62891 22.64407 22.71819 22.75220 31.32181 31.42789 41.45867 41.48851 41.51739 41.58041 191.76593</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-88.12957 -18.81555 -18.81345 -18.79249 -18.78107 -14.23910 -14.07000 -10.05720 -10.04730 -9.98894 -9.97012 -9.96939 -9.95493 -9.95111 -9.94884 -9.94846 -9.94636 -7.73410 -5.75631 -5.75141 -5.74400 -1.19099 -1.03602 -1.02122 -1.01919 -0.90036 -0.84726 -0.80229 -0.76380 -0.74539 -0.70106 -0.66420 -0.63574 -0.59523 -0.58779 -0.56251 -0.54337 -0.52032 -0.50895 -0.49052 -0.47632 -0.46758 -0.45470 -0.44775 -0.44178 -0.42933 -0.41687 -0.40480 -0.39894 -0.39252 -0.37409 -0.36703 -0.35318 -0.34117 -0.32308 -0.29337 -0.28255 -0.27867 -0.27694 -0.27548 -0.27045 -0.26046 -0.24218 -0.22599 -0.14013 -0.11240 -0.07644 -0.06052 -0.03626 -0.01994 0.01975 0.02492 0.05605 0.06312 0.06463 0.10336 0.10918 0.11703 0.12443 0.12726 0.13344 0.14771 0.15551 0.18272 0.19043 0.20051 0.20689 0.21983 0.23316 0.23574 0.23875 0.24244 0.25195 0.26998 0.27992 0.29132 0.29361 0.30670 0.31170 0.31681 0.32593 0.32947 0.34018 0.34712 0.35725 0.36421 0.36932 0.37974 0.39101 0.39739 0.41940 0.42160 0.43715 0.44741 0.45611 0.46172 0.47046 0.49706 0.50552 0.51492 0.52520 0.54400 0.55955 0.57133 0.57556 0.58600 0.58824 0.59918 0.60129 0.62327 0.63278 0.66319 0.66991 0.68724 0.68991 0.71522 0.71935 0.73136 0.74663 0.76685 0.77614 0.78862 0.79825 0.81415 0.83759 0.86584 0.87691 0.89728 0.91326 0.93012 0.95188 0.96522 0.96738 1.00012 1.03643 1.04530 1.05480 1.10181 1.14123 1.18763 1.26653 1.28966 1.32999 1.40287 1.45295 1.58414 1.59562 1.65305 1.79636 5.09450 5.12510 5.23312 7.48700 22.23161 22.37390 22.40276 22.49482 22.53483 22.54233 22.62891 22.64407 22.71819 22.75220 31.32181 31.42789 41.45867 41.48851 41.51739 41.58041 191.76593</array>
                     <matrix cols="190"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">15  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">16  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">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74106 1.22730 0.97840 1.00614 1.08767 0.88329 1.79344 1.80423 1.79911 0.21063 0.20941 0.21018 0.64695 0.78090 0.71659 0.41325 0.72833 0.54555 1.13245 0.85921 0.97677 0.83049 1.30547 1.03488 1.06794 0.41567 0.29176 0.24535 1.13246 0.85919 0.98069 0.81334 1.20013 1.09154 1.11705 0.29680 0.32667 0.28022 1.13260 0.85892 0.98302 0.90876 1.08355 1.23573 1.02925 0.28179 0.34468 0.31379 1.13261 0.85889 0.98382 0.91441 0.98220 1.31299 1.05193 0.20455 0.39499 0.32466 1.15920 0.83109 0.83001 0.72066 0.99154 1.08986 1.02864 0.25340 0.33437 0.18395 1.15949 0.83051 0.90047 0.56314 0.97307 1.03119 0.98126 0.09371 0.19438 0.23139 1.17432 0.81386 0.75748 0.41049 0.89656 0.93024 0.79340 -0.07549 -0.06639 0.12089 1.17435 0.81389 0.75212 0.55802 0.90886 0.82254 0.88170 0.01519 0.12849 0.15893 1.17434 0.81380 0.76102 0.41567 0.93505 0.78129 0.87287 -0.07820 0.00632 0.15432 1.17430 0.81396 0.74917 0.58595 0.94141 0.85406 0.85328 0.06876 0.18501 -0.00174 1.17437 0.81399 0.75527 0.54153 0.91648 0.91556 0.79346 0.12819 0.06429 0.22372 1.17449 0.81399 0.79692 0.13462 0.88923 0.79465 0.83107 0.14393 0.10452 0.05869 1.17437 0.81399 0.75579 0.56302 0.89959 0.94598 0.77669 0.14337 0.08778 0.20016 1.17441 0.81409 0.76050 0.52515 0.89292 0.95220 0.76519 0.00938 0.14942 0.17750 1.17438 0.81411 0.75671 0.53192 0.92001 0.91623 0.78604 0.13014 -0.02305 0.19604 1.17444 0.81425 0.78971 0.33209 0.89814 0.80607 0.83831 0.14538 0.15910 0.12217 0.49843 0.19990 0.51318 0.21614 0.50494 0.20840 0.51492 0.23831 0.51488 0.23627 0.47882 0.15805</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1246 -3.8947 0.9800</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0885</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.1121 -110.8750 -111.7153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.9061 3.9951 -5.8383</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4554 -5.3075 -6.1478 12.9061 3.9951 -5.8383</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.1178 -14.2246 5.3080 -19.1469 2.2474 15.2503 -38.4091 15.6968 11.0931 -31.6690</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3673.6037 -1323.1793 -615.5896 375.2618 205.1234 283.8898 -113.5290 -7.6386 -128.7481 -942.9262 -900.2698 -330.0992 -93.4247 -6.1305 52.0315</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="1.809003"
                                 y3="-1.631503"
                                 z3="-0.792392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.699305"
                                 y3="1.372843"
                                 z3="1.655324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.556179"
                                 y3="-1.986079"
                                 z3="-1.066631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.319203"
                                 y3="2.738747"
                                 z3="0.188192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.052773"
                                 y3="2.630756"
                                 z3="0.006994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.791097"
                                 y3="-0.242177"
                                 z3="0.337516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.21695"
                                 y3="2.073388"
                                 z3="0.093819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.147242"
                                 y3="-0.236697"
                                 z3="0.237041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.172396"
                                 y3="0.28637"
                                 z3="0.618349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.303316"
                                 y3="0.587844"
                                 z3="0.056356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.401924"
                                 y3="-0.234279"
                                 z3="0.318476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.355185"
                                 y3="-1.642923"
                                 z3="0.12086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.642706"
                                 y3="0.405527"
                                 z3="0.857201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.580746"
                                 y3="0.051442"
                                 z3="-0.214621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.621596"
                                 y3="-2.188814"
                                 z3="-0.163519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.742436"
                                 y3="-1.341826"
                                 z3="-0.331281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.652115"
                                 y3="-1.320928"
                                 z3="-0.537886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.210524"
                                 y3="1.198206"
                                 z3="1.226984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.513303"
                                 y3="-2.3185"
                                 z3="0.300845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.420327"
                                 y3="0.739529"
                                 z3="-0.340815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.736018"
                                 y3="-3.274748"
                                 z3="-0.241358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.728739"
                                 y3="-1.761033"
                                 z3="-0.551804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.726385"
                                 y3="0.081355"
                                 z3="0.599551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.976184 0.000000 2.783507 4.705250 0.000000 6.808753 6.343549 9.269316 0.000000 5.195731 4.286889 7.343580 2.276226 0.000000 2.671257 2.353065 2.366046 7.711328 5.641459 0.000000 5.542552 5.205634 7.981303 1.290957 1.293641 6.443435 0.000000 3.427039 4.404323 6.106464 3.684165 2.878216 4.939363 2.549761 0.000000 2.889101 2.939559 5.217349 4.288410 2.714947 3.667864 3.029446 1.469843 0.000000 4.749425 5.310286 7.412075 2.382392 2.395784 6.157097 1.488524 1.431441 2.556535 0.000000 1.830839 2.460326 3.864796 5.580762 3.785628 2.389262 4.297912 2.550467 1.368480 3.804391 0.000000 3.293363 5.280938 6.039215 4.802180 4.285878 5.337906 3.815015 1.426258 2.510611 2.424755 3.102414 0.000000 2.750584 1.255349 3.616945 6.437069 4.396710 1.417178 5.194302 3.893682 2.484690 5.013754 1.496369 4.552085 0.000000 5.675872 6.684448 8.431309 2.729884 3.618373 7.398320 2.458320 2.491780 3.851637 1.411731 5.019246 2.817188 6.324994 0.000000 4.509577 6.656243 7.237207 4.989109 5.071344 6.720346 4.289093 2.478897 3.813691 2.803476 4.499026 1.408071 5.956959 2.437484 0.000000 5.578083 7.267190 8.356005 4.135221 4.809379 7.642685 3.764505 2.877383 4.344966 2.438228 5.302196 2.448277 6.725755 1.407462 1.414855 0.000000 1.886344 3.602002 1.240697 8.099841 6.168360 1.396190 6.809285 4.980953 4.003589 6.282013 2.641500 5.060699 2.438406 7.369002 6.344511 7.397467 0.000000 3.826259 2.531404 5.855344 3.988901 2.266383 3.960601 2.818269 2.209629 1.096966 2.839419 2.072880 3.427385 2.584684 4.215095 4.628855 4.950338 4.615772 0.000000 2.657110 5.077546 5.261192 5.784593 4.987234 4.779155 4.715289 2.177120 2.712257 3.422098 2.830615 1.094332 4.205978 3.910440 2.162718 3.432314 4.364553 3.707948 0.000000 6.680588 7.421241 9.409219 2.342903 3.877903 8.297672 2.612079 3.464105 4.713646 2.159280 5.939829 3.909516 7.171697 1.092833 3.441229 2.188987 8.333585 4.910515 5.002810 0.000000 4.864268 7.398665 7.451032 6.056959 6.145728 7.220444 5.383710 3.461623 4.677556 3.898139 5.165310 2.168123 6.609231 3.431884 1.094717 2.181090 6.686821 5.553868 2.479689 4.354447 0.000000 6.543449 8.358734 9.301903 4.773092 5.754372 8.699737 4.629114 3.971524 5.438956 3.430709 6.377569 3.441990 7.811369 2.171785 2.184906 1.094148 8.392413 6.026400 4.336782 2.528329 2.521636 0.000000 3.658210 2.625195 2.660717 8.483068 6.344228 1.023767 7.241123 5.893391 4.558640 7.068825 3.351219 6.339382 2.124426 8.346987 7.728438 8.637871 2.101003 4.694041 5.770863 9.218450 8.225449 9.701514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7757914 0.2512583 0.1997666</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= 184 184 184 184 184 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 7021 NPrTT= 36420 LenC2= 6142 LenP2D= 20355.</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= 190 RedAO= T EigKep= 6.78D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23.</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">-1191.50377764559</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.62343493186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.880342713733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.17637610995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.552941178095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.51701375603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.659362353921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.94784768339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.430833927360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.96873334825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020885664860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.97933269848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010599350231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.97962443223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291733748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98049064280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000866210571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98082633708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335694274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98090969548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083358408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98091806145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008365962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98091937509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001313640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097501127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055636186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097510925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097499439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097514717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097519363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097519588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097519597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097519594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.98097519600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1191.98097520</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.188720156004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.319361121964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.680188415711e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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">-1.22930963e+00 -1.53230419e+00 3.85566878e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021140358 -0.023673282 -0.031033769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006564502 0.044539762 0.063324065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051560026 -0.033993205 -0.055447823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067481312 0.052747632 -0.043723014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081403353 0.035463735 0.037969125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008464360 -0.001849880 -0.003107610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013957987 -0.071988613 0.002716419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008186731 0.009843890 0.003510127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021910976 0.014988062 0.021952091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008792993 -0.012391324 -0.000545972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024010522 0.002643661 0.008049974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003749208 -0.008178156 0.000642639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005615249 -0.035539003 -0.050304078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007726656 0.013337941 -0.004683558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001581964 -0.013114577 0.001069786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009482599 -0.003779840 -0.003720683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027816538 0.038154787 0.057680749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007841229 -0.004104730 -0.004809919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001393494 0.000567013 0.000624426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002563312 -0.000585356 0.001157812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247845 -0.001513834 0.000297613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876310 -0.000447120 -0.000771666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002407730 -0.001127562 -0.000846736</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081403353</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027273189</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01124927549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01134750402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098228531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01134444311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003060916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01134835887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003915764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137298745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024628576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01134759337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025394079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137192593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024332559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137396213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002036208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137397168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137399041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137399086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137399089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01137399089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1192.01137399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.187471470369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.245188920540e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643840395737e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2401.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T07:20:38.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O N N C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.217562 -0.159977 -0.098092 -0.172099 -0.161046 -0.422710 0.041380 0.244641 -0.214082 0.163507 -0.224168 -0.326871 0.257884 -0.360739 -0.220754 -0.202533 -0.079646 0.301669 0.270676 0.286664 0.246765 0.248844 0.363127</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="190">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74111 1.22723 0.97940 1.00565 1.09410 0.89564 1.79132 1.79980 1.80290 0.21142 0.21031 0.20999 0.61263 0.72098 0.75851 0.41192 0.63579 0.71805 1.13256 0.85912 0.98059 0.85733 1.31595 1.02759 1.02172 0.44352 0.26415 0.29553 1.13257 0.85910 0.98552 0.83978 1.14487 1.12418 1.09520 0.28132 0.32957 0.34156 1.13277 0.85881 0.99215 0.93231 1.00151 1.24436 1.03817 0.24922 0.37984 0.36659 1.13278 0.85879 0.99290 0.93598 0.95879 1.28424 1.03861 0.21357 0.40358 0.36984 1.15917 0.83111 0.83194 0.70783 1.00144 1.04189 1.07801 0.22788 0.20313 0.29030 1.15967 0.83047 0.89414 0.65272 0.94154 1.00202 0.96241 0.04739 0.17985 0.31267 1.17436 0.81386 0.75719 0.44174 0.90172 0.92078 0.77914 -0.13993 -0.16018 0.18126 1.17437 0.81390 0.75628 0.57055 0.90170 0.89663 0.80559 -0.03319 0.09839 0.16991 1.17439 0.81384 0.76146 0.42715 0.95186 0.76592 0.84923 -0.12146 -0.04354 0.20944 1.17441 0.81393 0.74274 0.67038 0.93520 0.82198 0.82732 0.06268 0.08959 0.14330 1.17439 0.81399 0.75517 0.56781 0.93931 0.91377 0.75679 0.13400 0.04546 0.23014 1.17454 0.81406 0.79498 0.16062 0.87301 0.81904 0.79715 0.13952 0.06303 0.09294 1.17438 0.81401 0.75654 0.57400 0.92517 0.94516 0.74380 0.12670 0.08492 0.21239 1.17443 0.81409 0.75965 0.54218 0.90826 0.95297 0.73687 -0.00946 0.14519 0.21976 1.17441 0.81413 0.75747 0.54252 0.93916 0.91319 0.75188 0.10645 -0.01890 0.22731 1.17455 0.81426 0.78664 0.38204 0.87589 0.81325 0.79334 0.12294 0.13669 0.15374 0.49914 0.20701 0.51245 0.22474 0.50554 0.20454 0.51345 0.23962 0.51305 0.23737 0.47842 0.15016</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O N N C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.173241 -0.198061 -0.133665 -0.195739 -0.189076 -0.372697 0.017131 0.330058 -0.154137 0.211707 -0.281529 -0.330835 0.271102 -0.357087 -0.243936 -0.207626 -0.053347 0.293849 0.262807 0.289917 0.246930 0.249578 0.371413</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">-1.00820755e+00 -1.71900531e+00 7.64464223e-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">-2.5626 -4.3693 0.1943</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0691</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.0899 -116.6102 -109.1460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">17.5688 6.4730 -5.7600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1921 -9.3282 -1.8639 17.5688 6.4730 -5.7600</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.7433 -0.7460 -9.9439 -28.9155 14.9581 12.4592 -21.1331 21.1911 -4.2392 -24.3895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4330.2691 -1656.8679 -370.2927 727.8356 243.8584 525.6845 -184.5661 -18.2681 -180.0755 -1198.4784 -897.5848 -336.4987 -143.1603 27.0890 98.0016</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">-1192.011374</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.967E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.663E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.3210482,-6.9352522,-1.385796,13.0619982,4.8124881,-4.2824312</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H6N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0082076 -1.7190053 0.0764464</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="1.80900265"
                        y3="-1.63150251"
                        z3="-0.79239166">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000052941 -0.000043907 -0.000030509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007546 0.000033525 0.000029025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000249451 0.000175953 0.000127450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000085846 -0.000077475 0.000014307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019174 -0.000105523 0.000031902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035497 0.000104886 0.000073567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000046307 -0.000113948 -0.000026698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000070711 -0.000088260 0.000019882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000040285 0.000001619 -0.000067563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018750 0.000452817 0.000025365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035336 0.000135366 0.000097909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000082273 -0.000018779 0.000015717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003848 -0.000071786 -0.000034132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000031969 -0.000137504 -0.000020108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002037 -0.000018944 0.000016400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000025935 0.000055034 -0.000015961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000146466 -0.000308450 -0.000233489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030976 0.000015087 0.000001452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006615 0.000005966 -0.000021876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001349 0.000004408 0.000001027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004852 -0.000007782 -0.000023108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002999 -0.000007515 0.000010535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000018626 0.000015211 0.000008905</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.69930503"
                        y3="1.37284304"
                        z3="1.65532366"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.55617919"
                        y3="-1.98607869"
                        z3="-1.06663124"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.31920342"
                        y3="2.73874703"
                        z3="0.18819202"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.05277254"
                        y3="2.63075559"
                        z3="0.00699436"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.79109673"
                        y3="-0.24217704"
                        z3="0.33751553"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.21695031"
                        y3="2.0733878"
                        z3="0.09381901"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14724157"
                        y3="-0.23669669"
                        z3="0.23704113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.17239619"
                        y3="0.28636982"
                        z3="0.61834889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.30331573"
                        y3="0.58784404"
                        z3="0.05635586"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40192361"
                        y3="-0.23427937"
                        z3="0.31847572"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.3551847"
                        y3="-1.64292304"
                        z3="0.12085991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6427065"
                        y3="0.40552746"
                        z3="0.85720139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.58074643"
                        y3="0.05144245"
                        z3="-0.21462107"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.62159593"
                        y3="-2.18881363"
                        z3="-0.16351878"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.74243629"
                        y3="-1.34182579"
                        z3="-0.3312807"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65211499"
                        y3="-1.32092806"
                        z3="-0.53788587"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.21052404"
                        y3="1.19820568"
                        z3="1.22698379"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.51330303"
                        y3="-2.31849989"
                        z3="0.30084508"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.42032705"
                        y3="0.73952875"
                        z3="-0.34081528"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.73601757"
                        y3="-3.27474847"
                        z3="-0.24135843"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.72873904"
                        y3="-1.76103348"
                        z3="-0.55180419"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.72638468"
                        y3="0.08135502"
                        z3="0.59955086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244633</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H6N2O4S)]</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="1.8090"
                        y3="-1.6315"
                        z3="-0.79239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.69931"
                        y3="1.37284"
                        z3="1.65532"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.55618"
                        y3="-1.98608"
                        z3="-1.06663"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.3192"
                        y3="2.73875"
                        z3="0.18819"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.05277"
                        y3="2.63076"
                        z3="0.00699"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.7911"
                        y3="-0.24218"
                        z3="0.33752"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.21695"
                        y3="2.07339"
                        z3="0.09382"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14724"
                        y3="-0.2367"
                        z3="0.23704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.1724"
                        y3="0.28637"
                        z3="0.61835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.30332"
                        y3="0.58784"
                        z3="0.05636"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.40192"
                        y3="-0.23428"
                        z3="0.31848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.35519"
                        y3="-1.64292"
                        z3="0.12086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.64271"
                        y3="0.40553"
                        z3="0.8572"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.58075"
                        y3="0.05144"
                        z3="-0.21462"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.6216"
                        y3="-2.18881"
                        z3="-0.16352"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.74244"
                        y3="-1.34183"
                        z3="-0.33128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65212"
                        y3="-1.32093"
                        z3="-0.53789"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.21052"
                        y3="1.19821"
                        z3="1.22698"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.5133"
                        y3="-2.3185"
                        z3="0.30085"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.42033"
                        y3="0.73953"
                        z3="-0.34082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.73602"
                        y3="-3.27475"
                        z3="-0.24136"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.72874"
                        y3="-1.76103"
                        z3="-0.5518"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.72639"
                        y3="0.08136"
                        z3="0.59955"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <formula concise="C10H6N2O4S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</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/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/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-4289.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=000244633-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000244633</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000435 0.000101 0.025419 0.007411</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">-1.444749e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1221.8656540616</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="1.809003"
                                 y3="-1.631503"
                                 z3="-0.792392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.699305"
                                 y3="1.372843"
                                 z3="1.655324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.556179"
                                 y3="-1.986079"
                                 z3="-1.066631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.319203"
                                 y3="2.738747"
                                 z3="0.188192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.052773"
                                 y3="2.630756"
                                 z3="0.006994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.791097"
                                 y3="-0.242177"
                                 z3="0.337516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.21695"
                                 y3="2.073388"
                                 z3="0.093819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.147242"
                                 y3="-0.236697"
                                 z3="0.237041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.172396"
                                 y3="0.28637"
                                 z3="0.618349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.303316"
                                 y3="0.587844"
                                 z3="0.056356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.401924"
                                 y3="-0.234279"
                                 z3="0.318476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.355185"
                                 y3="-1.642923"
                                 z3="0.12086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.642706"
                                 y3="0.405527"
                                 z3="0.857201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.580746"
                                 y3="0.051442"
                                 z3="-0.214621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.621596"
                                 y3="-2.188814"
                                 z3="-0.163519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.742436"
                                 y3="-1.341826"
                                 z3="-0.331281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.652115"
                                 y3="-1.320928"
                                 z3="-0.537886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.210524"
                                 y3="1.198206"
                                 z3="1.226984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.513303"
                                 y3="-2.3185"
                                 z3="0.300845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.420327"
                                 y3="0.739529"
                                 z3="-0.340815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.736018"
                                 y3="-3.274748"
                                 z3="-0.241358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.728739"
                                 y3="-1.761033"
                                 z3="-0.551804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.726385"
                                 y3="0.081355"
                                 z3="0.599551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 3.976185 0.000000 2.783506 4.705250 0.000000 6.808754 6.343549 9.269315 0.000000 5.195732 4.286890 7.343581 2.276225 0.000000 2.671257 2.353066 2.366046 7.711327 5.641460 0.000000 5.542552 5.205634 7.981303 1.290957 1.293641 6.443435 0.000000 3.427040 4.404324 6.106465 3.684164 2.878217 4.939364 2.549761 0.000000 2.889102 2.939559 5.217349 4.288409 2.714947 3.667864 3.029445 1.469843 0.000000 4.749425 5.310286 7.412075 2.382392 2.395785 6.157098 1.488524 1.431441 2.556535 0.000000 1.830840 2.460325 3.864796 5.580761 3.785629 2.389262 4.297912 2.550468 1.368480 3.804392 0.000000 3.293364 5.280939 6.039215 4.802180 4.285878 5.337907 3.815015 1.426257 2.510612 2.424755 3.102415 0.000000 2.750583 1.255350 3.616945 6.437068 4.396710 1.417178 5.194302 3.893682 2.484689 5.013754 1.496368 4.552085 0.000000 5.675872 6.684447 8.431308 2.729885 3.618373 7.398320 2.458321 2.491779 3.851637 1.411731 5.019246 2.817187 6.324993 0.000000 4.509577 6.656244 7.237207 4.989109 5.071345 6.720347 4.289094 2.478897 3.813692 2.803476 4.499026 1.408071 5.956958 2.437484 0.000000 5.578083 7.267190 8.356005 4.135221 4.809379 7.642685 3.764506 2.877383 4.344966 2.438228 5.302196 2.448277 6.725754 1.407462 1.414855 0.000000 1.886344 3.602002 1.240697 8.099841 6.168361 1.396191 6.809285 4.980953 4.003590 6.282013 2.641500 5.060700 2.438405 7.369001 6.344512 7.397466 0.000000 3.826260 2.531404 5.855344 3.988901 2.266384 3.960601 2.818268 2.209629 1.096966 2.839420 2.072881 3.427385 2.584683 4.215094 4.628856 4.950338 4.615772 0.000000 2.657111 5.077546 5.261192 5.784593 4.987235 4.779155 4.715289 2.177120 2.712257 3.422098 2.830615 1.094333 4.205978 3.910439 2.162719 3.432313 4.364553 3.707948 0.000000 6.680589 7.421241 9.409219 2.342903 3.877903 8.297672 2.612079 3.464105 4.713645 2.159280 5.939829 3.909516 7.171697 1.092833 3.441229 2.188987 8.333585 4.910515 5.002810 0.000000 4.864269 7.398665 7.451032 6.056958 6.145728 7.220444 5.383710 3.461622 4.677556 3.898138 5.165310 2.168122 6.609231 3.431883 1.094716 2.181089 6.686822 5.553869 2.479689 4.354447 0.000000 6.543449 8.358734 9.301903 4.773092 5.754372 8.699737 4.629114 3.971523 5.438956 3.430708 6.377570 3.441990 7.811369 2.171784 2.184906 1.094147 8.392413 6.026400 4.336782 2.528328 2.521636 0.000000 3.658211 2.625195 2.660717 8.483068 6.344229 1.023767 7.241123 5.893392 4.558640 7.068825 3.351219 6.339383 2.124427 8.346987 7.728439 8.637871 2.101004 4.694042 5.770863 9.218450 8.225449 9.701514 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H6N2O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.016907"
                                 y3="1.258533"
                                 z3="-0.455741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.144931"
                                 y3="-2.42126"
                                 z3="1.045185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.776143"
                                 y3="1.041252"
                                 z3="-0.751233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.999003"
                                 y3="-1.93019"
                                 z3="-0.455325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.766067"
                                 y3="-2.294253"
                                 z3="-0.705638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.603782"
                                 y3="-0.799132"
                                 z3="0.163497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.771336"
                                 y3="-1.53273"
                                 z3="-0.417501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.199591"
                                 y3="0.34442"
                                 z3="0.294683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.043567"
                                 y3="-0.548393"
                                 z3="0.458795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.511457"
                                 y3="-0.114365"
                                 z3="-0.048169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.278163"
                                 y3="-0.258873"
                                 z3="0.253985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.074893"
                                 y3="1.737784"
                                 z3="0.572529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.327682"
                                 y3="-1.285957"
                                 z3="0.541605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.62532"
                                 y3="0.751149"
                                 z3="-0.104533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.175605"
                                 y3="2.613331"
                                 z3="0.505328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.458613"
                                 y3="2.122031"
                                 z3="0.167203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.733525"
                                 y3="0.48017"
                                 z3="-0.380471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.228068"
                                 y3="-1.575813"
                                 z3="0.795993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.103071"
                                 y3="2.128859"
                                 z3="0.88905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.598759"
                                 y3="0.333144"
                                 z3="-0.372811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.034619"
                                 y3="3.675602"
                                 z3="0.729171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.317257"
                                 y3="2.798106"
                                 z3="0.114181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.43416"
                                 y3="-1.385555"
                                 z3="0.284659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N2O4S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">244.18299999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7757913 0.2512583 0.1997666</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= 7021 NPrTT= 36420 LenC2= 6142 LenP2D= 20355.</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= 190 RedAO= T EigKep= 6.78D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 23 MxSgA2= 23.</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">-1191.49401698346</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.34329124023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.150725743231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.73968728508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396396044846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.02194567032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.717741614755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.91690134390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.894955673578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.92461196268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007710618778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.99328279594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068670833254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.99575612743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002473331491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01054398135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014787853921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01122409273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000680111380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01132741589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103323162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01134386777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016451880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01134561952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001751747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136624434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020624823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136603542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000208920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136645946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000424037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136653340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136657398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136657593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136657621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136657626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.01136657628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1192.01136658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.187471565984e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.245189089443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.643840502821e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=168242909.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129484 IEndB=      129484 NGot=   939524096 MDV=   774765028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765028 LenY=   774728487</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=  18145 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523672 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=168120535.</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= 18145 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.12D-14 1.39D-09 XBig12= 1.20D+03 2.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.12D-14 1.39D-09 XBig12= 8.68D+02 7.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.12D-14 1.39D-09 XBig12= 1.97D+00 1.43D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.12D-14 1.39D-09 XBig12= 2.70D-03 5.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.12D-14 1.39D-09 XBig12= 1.18D-06 8.59D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.12D-14 1.39D-09 XBig12= 1.59D-10 1.75D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.39D-09 XBig12= 3.58D-14 2.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 367 with 72 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 175.58 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">283.581 8.236 172.204 3.696 -2.728 70.968</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">654.841 6.820 403.651 19.121 -15.068 124.494</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">PT1240.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T07:25:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-88.14341 -18.81622 -18.81461 -18.80187 -18.78659 -14.22650 -14.08841 -10.07015 -10.05554 -9.99890 -9.98383 -9.97953 -9.96085 -9.95601 -9.95511 -9.95420 -9.95366 -7.74474 -5.76703 -5.76300 -5.75481 -1.12471 -1.01832 -0.99648 -0.96877 -0.90883 -0.84195 -0.79467 -0.76034 -0.74400 -0.70263 -0.66664 -0.64315 -0.60277 -0.59821 -0.56414 -0.54365 -0.50604 -0.49158 -0.48118 -0.47412 -0.46423 -0.45011 -0.44702 -0.43838 -0.42857 -0.42114 -0.40668 -0.39702 -0.38482 -0.37605 -0.37008 -0.35703 -0.34689 -0.32410 -0.28588 -0.28326 -0.28323 -0.28028 -0.27472 -0.26917 -0.25098 -0.24728 -0.23274</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.15669 -0.13060 -0.08033 -0.07135 -0.05130 -0.04559 -0.00421 0.00557 0.03871 0.05251 0.06303 0.08681 0.09794 0.10938 0.11260 0.12072 0.13793 0.13972 0.15023 0.16732 0.17551 0.18854 0.19553 0.20597 0.22008 0.22793 0.23119 0.23591 0.24514 0.26318 0.27741 0.28282 0.29644 0.30495 0.30961 0.31365 0.31396 0.32499 0.32913 0.34207 0.34745 0.35258 0.35904 0.36903 0.37991 0.39055 0.40588 0.41546 0.42338 0.43642 0.44234 0.45742 0.45875 0.47440 0.49183 0.50835 0.51699 0.52948 0.54090 0.55079 0.55410 0.57182 0.57865 0.59189 0.60411 0.60913 0.62474 0.64983 0.67864 0.67963 0.68369 0.71650 0.72196 0.73158 0.73676 0.75672 0.76666 0.78523 0.80041 0.80510 0.82792 0.85469 0.86385 0.89862 0.90674 0.91887 0.94572 0.95553 0.96666 0.98543 1.04582 1.05181 1.06370 1.11159 1.13142 1.20075 1.26190 1.30067 1.33624 1.38631 1.43924 1.53853 1.59640 1.64697 1.72386 5.08070 5.10779 5.21184 7.45983 22.21583 22.35342 22.39736 22.48076 22.52703 22.54087 22.61957 22.64008 22.71160 22.73437 31.32446 31.41073 41.43500 41.47858 41.50753 41.53570 191.72834</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O N N C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.173273 -0.198054 -0.133672 -0.195748 -0.189067 -0.372688 0.017124 0.330062 -0.154207 0.211723 -0.281490 -0.330847 0.271077 -0.357101 -0.243891 -0.207619 -0.053367 0.293902 0.262787 0.289897 0.246904 0.249578 0.371422</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.173273 -0.198054 -0.133672 -0.195748 -0.189067 -0.001266 0.017124 0.330062 0.139695 0.211723 -0.281490 -0.068059 0.271077 -0.067204 0.003013 0.041959 -0.053367</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">5.84976557e-01 1.81469747e+00 5.84703980e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.83580883e+02 8.23642717e+00 1.72204205e+02 3.69647965e+00 -2.72815049e+00 7.09677884e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9613 -3.4344 -0.0019 -0.0019 -0.0016 4.0630 18.8793 45.2643 56.4095</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">18.8341 45.2599 56.4063 74.1089 97.3807 137.4914 172.5038 201.6676 211.9735 272.2631 310.9761 349.2938 379.5418 413.4561 433.3230 449.2118 484.3672 522.4947 543.9442 572.5100 589.9525 594.1484 636.5330 647.3181 665.4894 679.1501 692.1916 733.1017 749.4744 778.5301 784.9541 848.8740 881.0512 900.5849 977.9439 991.4389 1004.6667 1043.6049 1060.9846 1130.8612 1142.8190 1177.4489 1198.7799 1213.9060 1258.7516 1288.9274 1310.1207 1349.8252 1364.9021 1385.2566 1435.3013 1470.9406 1568.0463 1604.8829 1612.1733 1646.9416 1703.0283 3129.7623 3145.7742 3159.2274 3172.4232 3188.5393 3542.3270</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">11.0901 13.5029 9.0941 8.0152 10.7359 5.3521 9.0027 8.3579 7.5640 8.5999 6.6850 16.1366 9.2542 3.9310 6.3520 10.0287 8.2851 4.4004 4.4104 10.1988 4.3836 7.3544 5.7790 6.7317 4.7489 2.1134 6.4420 2.7145 3.6272 8.7356 1.4144 4.6297 1.4281 1.5191 1.6636 2.9620 1.3620 3.1945 2.8201 3.8313 2.2021 1.1841 6.1078 2.5022 4.0503 2.0951 1.4616 1.5725 5.8015 5.0495 2.6014 2.5351 6.0268 6.6757 8.3116 8.0932 11.5944 1.0877 1.0869 1.0915 1.0962 1.0977 1.0784</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0023 0.0163 0.0170 0.0259 0.0600 0.0596 0.1578 0.2003 0.2002 0.3756 0.3809 1.1600 0.7854 0.3959 0.7027 1.1923 1.1452 0.7078 0.7688 1.9695 0.8989 1.5296 1.3796 1.6619 1.2391 0.5743 1.8185 0.8595 1.2004 3.1195 0.5135 1.9656 0.6531 0.7259 0.9374 1.7154 0.8100 2.0498 1.8704 2.8868 1.6945 0.9672 5.1715 2.1724 3.7811 2.0508 1.4781 1.6881 6.3679 5.7090 3.1575 3.2317 8.7309 10.1305 12.7280 12.9338 19.8127 6.2771 6.3374 6.4186 6.5000 6.5752 7.9728</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.0745 1.1813 0.6367 0.1629 1.1453 0.6581 9.6758 0.3955 3.2721 5.8093 2.4743 6.1200 3.6668 1.7051 6.1455 17.4998 24.6073 20.8879 5.4637 14.1722 5.6219 52.2086 14.0511 3.4858 12.6047 49.2550 13.3607 26.7717 74.9184 20.7378 63.1140 6.1789 12.3763 2.5944 3.0956 22.9100 2.6486 0.9417 9.8907 51.1371 16.0730 34.9222 232.5023 140.7246 319.3721 22.9329 26.4077 17.2318 123.6352 5.8423 4.6301 72.6464 19.4186 4.5051 153.1580 179.4167 615.4146 6.1283 1.3614 6.2555 7.8146 6.6576 101.1290</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
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               </property>
               <property>
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                        <array dataType="xsd:double" id="a1.39" size="3">0.000162647 -0.000316838 -0.000253716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000074133 0.000034434 -0.000010564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000009293 0.000039906 -0.000043966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000003192 -0.000000556 -0.000006215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001674 0.000000809 -0.000022091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000004342 -0.000002348 0.000003105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000010867 0.000016446 0.000016057</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.699305"
                        y3="1.372843"
                        z3="1.655324"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.556179"
                        y3="-1.986079"
                        z3="-1.066631"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.319203"
                        y3="2.738747"
                        z3="0.188192"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.052773"
                        y3="2.630756"
                        z3="0.006994"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.791097"
                        y3="-0.242177"
                        z3="0.337516"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.21695"
                        y3="2.073388"
                        z3="0.093819"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.147242"
                        y3="-0.236697"
                        z3="0.237041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.172396"
                        y3="0.28637"
                        z3="0.618349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.303316"
                        y3="0.587844"
                        z3="0.056356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.401924"
                        y3="-0.234279"
                        z3="0.318476"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.355185"
                        y3="-1.642923"
                        z3="0.12086"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.642706"
                        y3="0.405527"
                        z3="0.857201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.580746"
                        y3="0.051442"
                        z3="-0.214621"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.621596"
                        y3="-2.188814"
                        z3="-0.163519"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.742436"
                        y3="-1.341826"
                        z3="-0.331281"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.652115"
                        y3="-1.320928"
                        z3="-0.537886"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.210524"
                        y3="1.198206"
                        z3="1.226984"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.513303"
                        y3="-2.3185"
                        z3="0.300845"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.420327"
                        y3="0.739529"
                        z3="-0.340815"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.736018"
                        y3="-3.274748"
                        z3="-0.241358"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.728739"
                        y3="-1.761033"
                        z3="-0.551804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.726385"
                        y3="0.081355"
                        z3="0.599551"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">244.18299999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-3-1-2-4-7(6)12(15)16/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,12,14,9,8,10,11,13,17,6,7,2,3,4,5,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:23SO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s5;;s8;s7s8;s1s9;s8;s2s6s11;s10;s12;s14s15;s1s3s6;s9;s12;s14;s15;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
