<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229303</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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="O"
                        id="a1"
                        x3="1.43911"
                        y3="0.45294"
                        z3="2.17416"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.02665"
                        y3="-1.3974"
                        z3="-2.09156"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.84451"
                        y3="3.02607"
                        z3="0.90332"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8668"
                        y3="2.44237"
                        z3="-0.28666"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.77788"
                        y3="-1.62774"
                        z3="-0.30949"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.90517"
                        y3="0.50797"
                        z3="0.03637"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.42719"
                        y3="-0.2625"
                        z3="0.01145"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.09647"
                        y3="-0.96322"
                        z3="-1.01672"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.19261"
                        y3="2.22344"
                        z3="0.26662"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.28879"
                        y3="-0.52739"
                        z3="-0.12843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.01676"
                        y3="-0.30973"
                        z3="-0.05695"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.78666"
                        y3="0.86446"
                        z3="0.10975"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.66192"
                        y3="-1.53963"
                        z3="-0.29582"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.18759"
                        y3="0.78748"
                        z3="0.11313"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.80687"
                        y3="-0.44509"
                        z3="-0.11374"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.05006"
                        y3="-1.61162"
                        z3="-0.32616"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.10451"
                        y3="0.06387"
                        z3="1.24141"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.52501"
                        y3="-0.97885"
                        z3="-1.07036"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.57902"
                        y3="-0.08023"
                        z3="1.21763"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.23694"
                        y3="-0.57134"
                        z3="0.1649"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.06728"
                        y3="-2.45057"
                        z3="-0.42866"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.79528"
                        y3="1.69396"
                        z3="0.28905"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.56301"
                        y3="-2.56838"
                        z3="-0.50139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.60165"
                        y3="-0.94074"
                        z3="-1.92591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.07378"
                        y3="0.25016"
                        z3="2.14031"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.32675"
                        y3="-0.68519"
                        z3="0.12923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C10H6N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.13019999999983</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/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/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-30810.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=000229303.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000229303</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 16 16 14 14 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="26">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 2 2 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 16 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">17 18 9 9 10 10 8 11 17 18 24 12 15 12 13 14 16 21 15 22 16 23 19 20 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.21 1.2123 1.2143 1.2151 1.2177 1.2162 1.4128 1.4463 1.4416 1.4296 1.0354 1.4914 1.4843 1.4139 1.4092 1.403 1.3903 1.0959 1.3979 1.1054 1.4067 1.0996 1.4817 1.4828 1.335 1.0978 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">8 8 11 7 7 18 3 3 4 5 5 6 7 7 12 9 9 11 11 11 16 12 12 15 10 10 14 13 13 15 1 1 7 2 2 8 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">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 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">11 17 17 18 24 24 4 12 12 6 15 15 12 13 13 11 14 14 16 21 21 15 22 22 14 16 16 15 23 23 7 19 19 8 20 20 20 25 25 19 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">114.9815 120.706 121.1191 120.4031 113.6963 116.4136 125.9959 116.3334 117.6176 125.8655 116.9095 117.2245 120.725 119.575 119.6997 123.5183 116.5807 119.8943 120.3963 119.8393 119.7388 119.3617 120.2844 120.3533 119.524 119.3203 121.1556 119.4016 120.9484 119.6457 118.1722 126.2189 115.5854 116.6703 126.7223 116.4549 122.6051 113.9358 123.459 121.425 114.9374 123.6242</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 11 17 17 8 8 17 17 8 8 11 11 7 7 24 24 3 3 4 4 5 5 6 6 7 7 13 13 7 7 12 12 9 9 11 11 11 11 21 21 12 12 22 22 10 10 14 14 1 1 7 7 2 2 8 8 17 17 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 8 8 11 11 11 11 17 17 17 17 18 18 18 18 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">18 24 18 24 12 13 12 13 1 19 1 19 2 20 2 20 11 14 11 14 14 16 14 16 9 14 9 14 16 21 16 21 15 22 15 22 15 23 15 23 10 16 10 16 13 23 13 23 20 25 20 25 19 26 19 26 18 26 18 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.2187 34.0545 -20.7569 -165.9211 -133.8517 45.985 66.2141 -113.9493 -167.4648 14.1856 -8.6701 172.9803 -167.7316 16.4515 -23.4665 160.7166 -151.7288 29.2188 30.7601 -148.2923 -178.885 0.9902 1.362 -178.7628 4.461 -176.5165 -175.3754 3.6471 178.1184 -0.0401 -2.0433 179.7983 176.0133 -3.7137 -3.0754 177.1976 -0.1126 -179.3597 178.0477 -1.1993 -179.211 0.9161 0.5158 -179.357 -179.1849 0.0721 0.6882 179.9452 177.0987 -2.7743 -4.7047 175.4223 177.6915 -1.019 -6.973 174.3165 1.4001 179.9958 -178.7391 -0.1433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 8778 NPrTT= 46798 LenC2= 7638 LenP2D= 25497.</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= 212 RedAO= T EigKep= 3.49D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 139</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="72">0.00534 0.00573 0.00818 0.01078 0.01157 0.01260 0.01288 0.01506 0.01601 0.01632 0.01692 0.01907 0.02027 0.02075 0.02089 0.02099 0.02132 0.02173 0.02403 0.03678 0.04795 0.09752 0.10903 0.15433 0.15757 0.15942 0.15986 0.15995 0.16007 0.21802 0.22162 0.22661 0.23155 0.23671 0.24380 0.24737 0.24896 0.24931 0.24998 0.25001 0.25151 0.25488 0.26046 0.27852 0.30684 0.33050 0.33285 0.33418 0.33719 0.33796 0.33932 0.34101 0.34158 0.35099 0.37416 0.38477 0.39310 0.41410 0.41815 0.42215 0.42962 0.44643 0.45459 0.46755 0.47495 0.56991 0.65269 0.96532 0.96807 0.97439 0.98903 0.99785</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.88448041D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00157130 0.00000467 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000400 0.00000135 0.00000135</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.38812 2.39143 2.42623 2.43403 2.43939 2.43620 2.68303 2.69139 2.69988 2.65844 1.93762 2.81791 2.80573 2.69453 2.68542 2.65489 2.65217 2.06791 2.65690 2.06581 2.66791 2.06512 2.78477 2.78922 2.58276 2.06700 2.06656 2.02575 2.10544 2.13118 2.17926 2.01556 2.04954 2.18197 2.04889 2.05021 2.17650 2.05026 2.05642 2.14037 2.07541 2.06641 2.14241 2.02282 2.11378 2.11455 2.07590 2.09156 2.07141 2.10241 2.10914 2.07553 2.08069 2.12696 2.07189 2.12379 2.08695 2.10359 2.17136 2.00724 2.09215 2.19485 1.99574 2.15297 1.99706 2.13293 2.12386 2.02312 2.13556 -2.96398 0.48226 -0.03568 -2.87263 -2.48609 0.70428 0.87223 -2.22059 -3.07853 0.01710 -0.16335 2.93228 -3.05594 0.05546 -0.22436 2.88704 -2.69816 0.54070 0.50987 -2.53446 3.12300 -0.01426 -0.01968 3.12625 0.20245 -3.04135 -2.98768 0.05171 3.07944 -0.01018 -0.01547 -3.10508 2.99836 -0.12078 -0.04770 3.11635 -0.02322 -3.12880 3.06594 -0.03964 -3.12976 0.00738 -0.01071 3.12642 -3.11831 -0.01195 0.02775 3.13411 3.06657 -0.05281 -0.02704 3.13677 3.04651 -0.05739 -0.06281 3.11647 0.05212 -3.12961 -3.11338 -0.01192</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00028 -0.00005 -0.00033 -0.00008 -0.00015 -0.00018 -0.00008 -0.00007 -0.00003 -0.00007 -0.00005 0.00020 0.00001 -0.00003 0.00000 0.00008 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00002 0.00004 0.00009 -0.00002 -0.00001 0.00000 0.00020 0.00007 -0.00027 0.00001 0.00001 0.00000 -0.00003 -0.00006 0.00009 0.00011 -0.00006 -0.00006 -0.00008 0.00006 0.00002 0.00004 0.00002 -0.00006 0.00002 0.00002 -0.00005 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00014 0.00018 -0.00005 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00008 0.00010 -0.00003 -0.00013 0.00007 -0.00007 0.00013 0.00007 0.00003 0.00004 0.00000 -0.00007 -0.00006 0.00006 0.00007 0.00002 0.00006 -0.00003 0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00008 -0.00007 0.00007 0.00008 0.00014 0.00013 -0.00008 -0.00009 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00017 -0.00021 -0.00016 -0.00036 -0.00028 -0.00028 0.00034 -0.00010 -0.00005 0.00036 0.00003 -0.00012 -0.00012 -0.00019 -0.00009 0.00027 -0.00014 0.00005 -0.00002 0.00010 0.00006 0.00004 0.00004 -0.00001 0.00001 -0.00002 -0.00004 0.00020 0.00013 -0.00041 -0.00047 0.00006 -0.00035 -0.00001 -0.00023 0.00027 0.00014 -0.00006 -0.00008 -0.00043 0.00014 0.00027 0.00020 0.00019 -0.00026 -0.00014 0.00004 0.00009 0.00010 -0.00002 -0.00009 0.00009 0.00006 -0.00015 0.00014 -0.00012 -0.00003 -0.00027 0.00012 0.00008 -0.00017 0.00000 0.00023 0.00000 -0.00014 0.00013 -0.00010 -0.00005 0.00014 -0.00099 0.00188 -0.00143 0.00144 -0.00132 -0.00063 -0.00095 -0.00026 0.00117 -0.00021 0.00079 -0.00059 -0.00046 0.00248 -0.00332 -0.00037 0.00492 0.00343 0.00448 0.00299 -0.00010 0.00004 0.00022 0.00036 0.00009 0.00168 -0.00060 0.00099 -0.00124 -0.00106 -0.00057 -0.00039 0.00071 0.00075 -0.00079 -0.00074 -0.00006 0.00011 -0.00025 -0.00008 0.00029 0.00015 0.00025 0.00010 0.00014 -0.00003 0.00028 0.00011 -0.00086 -0.00072 0.00060 0.00074 0.00111 0.00122 -0.00203 -0.00192 0.00057 0.00044 0.00041 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00010 0.00019 -0.00026 0.00035 0.00014 0.00010 -0.00088 0.00002 0.00016 -0.00079 -0.00018 0.00051 0.00013 0.00016 0.00012 -0.00034 0.00022 -0.00004 0.00005 -0.00005 -0.00009 -0.00002 0.00016 0.00030 -0.00007 0.00003 0.00006 0.00055 0.00007 -0.00005 0.00094 0.00048 0.00111 0.00018 0.00029 -0.00048 0.00018 -0.00011 -0.00008 0.00013 0.00021 -0.00036 -0.00043 0.00011 0.00028 0.00023 0.00019 -0.00042 0.00003 -0.00012 0.00010 -0.00002 -0.00001 0.00003 -0.00015 0.00012 0.00003 -0.00012 0.00031 -0.00047 0.00063 0.00018 -0.00070 0.00008 -0.00004 -0.00004 0.00023 -0.00017 -0.00003 0.00182 -0.00803 0.00470 -0.00515 0.00173 0.00231 -0.00122 -0.00064 0.00186 -0.00463 0.00499 -0.00149 -0.00618 -0.00254 0.00374 0.00739 -0.00503 -0.00460 -0.00489 -0.00446 -0.00046 -0.00070 -0.00014 -0.00037 -0.00037 -0.00083 -0.00093 -0.00139 0.00052 0.00075 0.00106 0.00130 0.00040 0.00017 0.00087 0.00063 -0.00021 -0.00016 -0.00043 -0.00038 -0.00023 0.00000 0.00000 0.00024 -0.00010 -0.00015 -0.00034 -0.00038 -0.00369 -0.00381 0.00309 0.00298 0.00471 0.00387 0.00080 -0.00004 -0.00122 -0.00033 -0.00110 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00027 -0.00002 -0.00042 -0.00001 -0.00014 -0.00018 -0.00054 -0.00008 0.00011 -0.00043 -0.00015 0.00040 0.00001 -0.00003 0.00003 -0.00008 0.00008 0.00001 0.00003 0.00005 -0.00003 0.00003 0.00020 0.00029 -0.00006 0.00001 0.00003 0.00075 0.00020 -0.00046 0.00048 0.00053 0.00076 0.00018 0.00006 -0.00021 0.00033 -0.00017 -0.00016 -0.00030 0.00034 -0.00009 -0.00023 0.00030 0.00002 0.00008 0.00023 -0.00033 0.00013 -0.00014 0.00001 0.00006 0.00005 -0.00012 -0.00001 0.00000 0.00000 -0.00039 0.00043 -0.00040 0.00046 0.00018 -0.00047 0.00009 -0.00017 0.00009 0.00014 -0.00022 0.00011 0.00082 -0.00616 0.00327 -0.00371 0.00041 0.00167 -0.00217 -0.00090 0.00302 -0.00484 0.00578 -0.00209 -0.00664 -0.00006 0.00042 0.00701 -0.00011 -0.00117 -0.00041 -0.00147 -0.00057 -0.00066 0.00008 -0.00001 -0.00028 0.00085 -0.00153 -0.00040 -0.00073 -0.00031 0.00049 0.00091 0.00111 0.00091 0.00008 -0.00011 -0.00027 -0.00005 -0.00067 -0.00045 0.00006 0.00015 0.00025 0.00034 0.00004 -0.00018 -0.00006 -0.00027 -0.00456 -0.00452 0.00369 0.00372 0.00581 0.00509 -0.00123 -0.00195 -0.00065 0.00011 -0.00069 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.38785 2.39141 2.42581 2.43401 2.43925 2.43602 2.68249 2.69131 2.69999 2.65801 1.93747 2.81831 2.80574 2.69450 2.68545 2.65481 2.65225 2.06793 2.65694 2.06587 2.66789 2.06514 2.78497 2.78951 2.58270 2.06701 2.06659 2.02650 2.10564 2.13072 2.17973 2.01609 2.05031 2.18214 2.04894 2.04999 2.17683 2.05009 2.05626 2.14006 2.07576 2.06632 2.14218 2.02313 2.11379 2.11464 2.07613 2.09123 2.07154 2.10227 2.10915 2.07559 2.08074 2.12685 2.07188 2.12379 2.08695 2.10319 2.17178 2.00684 2.09261 2.19503 1.99527 2.15306 1.99688 2.13302 2.12400 2.02290 2.13567 -2.96316 0.47610 -0.03241 -2.87634 -2.48568 0.70595 0.87006 -2.22150 -3.07550 0.01226 -0.15757 2.93019 -3.06258 0.05540 -0.22393 2.89405 -2.69827 0.53953 0.50946 -2.53593 3.12243 -0.01491 -0.01960 3.12624 0.20217 -3.04051 -2.98921 0.05131 3.07871 -0.01049 -0.01497 -3.10418 2.99947 -0.11986 -0.04761 3.11624 -0.02349 -3.12885 3.06527 -0.04010 -3.12970 0.00753 -0.01046 3.12676 -3.11828 -0.01213 0.02769 3.13384 3.06201 -0.05733 -0.02335 3.14049 3.05233 -0.05230 -0.06404 3.11452 0.05146 -3.12950 -3.11407 -0.01185</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">0.000333 0.000076 0.005181 0.001572</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">-3.961540e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 14 15 16 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">17 18 9 9 10 10 8 11 17 18 24 12 15 12 13 14 16 21 15 22 16 23 19 20 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2637 1.2655 1.2839 1.288 1.2909 1.2892 1.4198 1.4242 1.4287 1.4068 1.0253 1.4912 1.4847 1.4259 1.4211 1.4049 1.4035 1.0943 1.406 1.0932 1.4118 1.0928 1.4736 1.476 1.3667 1.0938 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-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 =    0.0002|-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 =    0.0001|-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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">8 8 11 7 7 18 3 3 4 5 5 6 7 7 12 9 9 11 11 11 16 12 12 15 10 10 14 13 13 15 1 1 7 2 2 8 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">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 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">11 17 17 18 24 24 4 12 12 6 15 15 12 13 13 11 14 14 16 21 21 15 22 22 14 16 16 15 23 23 7 19 19 8 20 20 20 25 25 19 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">116.0669 120.6327 122.1077 124.8622 115.483 117.4302 125.0176 117.3925 117.4682 124.7043 117.4712 117.8245 122.6339 118.9123 118.3967 122.7508 115.8991 121.1105 121.1551 118.9405 119.8377 118.6833 120.4594 120.8446 118.9189 119.2147 121.866 118.7106 121.684 119.5735 120.5265 124.4095 115.0067 119.8714 125.7557 114.3475 123.3563 114.423 122.208 121.6884 115.9163 122.3584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 11 17 17 8 8 17 17 8 8 11 11 7 7 24 24 3 3 4 4 5 5 6 6 7 7 13 13 7 7 12 12 9 9 11 11 11 11 21 21 12 12 22 22 10 10 14 14 1 1 7 7 2 2 8 8 17 17 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 8 8 11 11 11 11 17 17 17 17 18 18 18 18 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">18 24 18 24 12 13 12 13 1 19 1 19 2 20 2 20 11 14 11 14 14 16 14 16 9 14 9 14 16 21 16 21 15 22 15 22 15 23 15 23 10 16 10 16 13 23 13 23 20 25 20 25 19 26 19 26 18 26 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-169.8234 27.6312 -2.0445 -164.5899 -142.4425 40.352 49.975 -127.2305 -176.3866 0.98 -9.3593 168.0073 -175.0924 3.1774 -12.8546 165.4152 -154.593 30.9797 29.2132 -145.214 178.9347 -0.8168 -1.1276 179.1209 11.5994 -174.2567 -171.1813 2.9625 176.4388 -0.5833 -0.8861 -177.9082 171.7933 -6.92 -2.7328 178.5539 -1.3303 -179.2671 175.6654 -2.2714 -179.3219 0.4227 -0.6138 179.1308 -178.6662 -0.6849 1.5899 179.5712 175.7014 -3.0258 -1.549 179.7238 174.5524 -3.288 -3.5988 178.5608 2.986 -179.3136 -178.3836</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="O"
                                 id="a1"
                                 x3="1.43911"
                                 y3="0.452938"
                                 z3="2.174162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.026653"
                                 y3="-1.3974"
                                 z3="-2.091561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.844511"
                                 y3="3.026073"
                                 z3="0.90332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.866802"
                                 y3="2.442367"
                                 z3="-0.286655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.777876"
                                 y3="-1.627738"
                                 z3="-0.309493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.90517"
                                 y3="0.507967"
                                 z3="0.036369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.42719"
                                 y3="-0.262504"
                                 z3="0.011449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.096468"
                                 y3="-0.963219"
                                 z3="-1.016724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.192608"
                                 y3="2.22344"
                                 z3="0.266621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.288794"
                                 y3="-0.527385"
                                 z3="-0.128425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.016757"
                                 y3="-0.309725"
                                 z3="-0.056947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.786661"
                                 y3="0.864462"
                                 z3="0.109747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.661921"
                                 y3="-1.539629"
                                 z3="-0.295816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.187587"
                                 y3="0.787475"
                                 z3="0.113132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.806869"
                                 y3="-0.445092"
                                 z3="-0.113737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.050064"
                                 y3="-1.611624"
                                 z3="-0.326163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.104514"
                                 y3="0.06387"
                                 z3="1.241411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.525009"
                                 y3="-0.978854"
                                 z3="-1.070359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.579021"
                                 y3="-0.080232"
                                 z3="1.217633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.236942"
                                 y3="-0.571342"
                                 z3="0.164901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.067278"
                                 y3="-2.450572"
                                 z3="-0.428655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.795276"
                                 y3="1.693963"
                                 z3="0.289053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.563012"
                                 y3="-2.568378"
                                 z3="-0.501391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.601648"
                                 y3="-0.940738"
                                 z3="-1.925912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.07378"
                                 y3="0.250162"
                                 z3="2.140307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.326746"
                                 y3="-0.685185"
                                 z3="0.129234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.13019999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.321233 0.000000 3.667559 7.229430 0.000000 3.215740 5.290194 2.164566 0.000000 7.010611 8.986020 6.212909 6.959071 0.000000 6.695004 9.377418 4.856070 6.096057 2.167270 0.000000 2.278009 3.530984 4.095216 2.778350 6.361581 6.379109 0.000000 3.552376 2.251533 5.315108 3.693656 6.942504 7.231620 1.412825 0.000000 3.071790 6.039343 1.214324 1.215069 6.015660 5.020369 2.978049 4.128152 0.000000 6.250746 8.588218 5.055160 5.951860 1.217688 1.216154 5.723827 6.461470 4.949933 0.000000 2.771110 4.655304 3.568590 2.899561 4.946634 4.957208 1.446337 2.411213 2.559794 4.278175 0.000000 3.063530 5.755846 2.303403 2.319668 4.724047 4.134560 2.486132 3.594689 1.491419 3.776096 1.413950 0.000000 3.805975 5.022714 4.724077 4.265369 4.116921 4.723151 2.467761 2.908723 3.833703 3.769200 1.409241 2.441249 0.000000 4.184817 6.946303 2.727558 3.496826 3.566716 2.732997 3.765555 4.763888 2.462823 2.490437 2.438294 1.403044 2.812527 0.000000 4.906045 7.177444 4.115123 4.675808 2.306911 2.309485 4.239843 5.012640 3.755009 1.484281 2.793971 2.417875 2.414946 1.397927 0.000000 4.763232 6.331588 4.947042 4.994448 2.727911 3.574315 3.745050 4.253355 4.302238 2.495313 2.429353 2.813753 1.390340 2.442861 1.406654 0.000000 1.210025 4.115657 4.193531 3.086125 7.254939 7.126361 1.441560 2.480756 3.300110 6.565091 2.514975 3.206322 3.547878 4.496526 5.120269 4.746060 0.000000 4.114355 1.212304 6.247204 4.402841 8.362886 8.631535 2.466640 1.429633 5.085556 7.883310 3.744175 4.835386 4.294737 6.095435 6.425940 5.660006 2.906778 0.000000 2.403838 3.589717 5.414384 3.997814 8.635081 8.586202 2.473556 2.823115 4.520676 7.994644 3.821890 4.602069 4.733493 5.935201 6.533396 6.034490 1.481723 2.458729 0.000000 3.593625 2.412097 6.269595 4.543588 9.088892 9.206500 2.830836 2.476173 5.238518 8.530894 4.267507 5.225051 5.014848 6.566859 7.050450 6.391383 2.471764 1.482829 1.335026 0.000000 4.180219 4.542543 5.689630 4.983324 4.783408 5.689851 2.686032 2.690695 4.727103 4.648654 2.173464 3.434653 1.095930 3.908221 3.409763 2.155407 3.718631 3.934751 4.650191 4.733933 0.000000 4.798313 7.858916 2.440763 3.781847 3.914417 2.433534 4.661979 5.717939 2.656074 2.709109 3.443058 2.180540 3.917830 1.105421 2.176679 3.443942 5.250917 6.995567 6.681444 7.389121 5.013407 0.000000 5.683653 6.879209 6.018666 6.075961 2.413970 3.903689 4.637000 4.955084 5.400942 2.698718 3.432559 3.913222 2.171343 3.432249 2.172115 1.099636 5.634881 6.317777 6.846202 7.118390 2.499571 4.341232 0.000000 4.333516 2.473182 5.451957 3.830478 6.616880 6.948955 2.060050 1.035362 4.247185 6.172449 2.551557 3.620314 2.853003 4.637103 4.792146 4.042807 3.360662 2.105408 3.812132 3.384188 2.703089 5.583965 4.692853 0.000000 2.642679 4.541518 5.781471 4.580460 9.374425 9.225755 3.435011 3.917767 5.060296 8.699676 4.676953 5.303247 5.618266 6.603246 7.273749 6.859387 2.172723 3.481380 1.097850 2.145628 5.571525 7.259176 7.679176 4.905488 0.000000 4.537705 2.670098 7.242724 5.463117 10.157966 10.301667 3.924165 3.438782 6.240372 9.620286 5.359912 6.306784 6.064229 7.657296 8.140785 7.448691 3.490100 2.184381 2.145955 1.096314 5.702923 8.464817 8.135870 4.262075 2.547393 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6660775 0.2077142 0.1770805</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                     </list>
                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.13019999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.477960 0.000000 3.388684 7.608227 0.000000 2.937948 5.669558 2.281519 0.000000 7.218896 8.989461 6.335111 7.044428 0.000000 6.697090 9.559189 4.876196 6.162026 2.285452 0.000000 2.339327 3.636423 4.193575 2.838188 6.414708 6.433071 0.000000 3.624728 2.313843 5.470072 3.800135 6.993268 7.340468 1.419798 0.000000 2.774257 6.357707 1.283905 1.288031 6.076575 5.033199 3.011345 4.221596 0.000000 6.311022 8.635812 5.093973 5.978957 1.290868 1.289183 5.723022 6.488833 4.939016 0.000000 2.836232 4.720959 3.653538 2.917598 5.030015 5.033687 1.424221 2.412745 2.560719 4.301778 0.000000 2.940194 5.960096 2.373543 2.377915 4.792038 4.172208 2.500362 3.665009 1.491176 3.773791 1.425882 0.000000 4.016564 4.944863 4.808838 4.278117 4.173320 4.799076 2.450475 2.870009 3.833118 3.779377 1.421063 2.445370 0.000000 4.113196 7.119741 2.773485 3.543993 3.641822 2.767938 3.779096 4.829731 2.455092 2.489994 2.465157 1.404906 2.828707 0.000000 4.971403 7.233129 4.174609 4.706501 2.374660 2.377659 4.238909 5.038375 3.748950 1.484727 2.817103 2.417984 2.422104 1.405973 0.000000 4.960092 6.277270 5.032092 5.020640 2.770698 3.651212 3.745271 4.245089 4.307767 2.498754 2.460242 2.825833 1.403468 2.462882 1.411799 0.000000 1.263739 4.215479 4.120712 2.960029 7.356123 7.131454 1.428715 2.474715 3.168477 6.566565 2.496535 3.123264 3.615823 4.442943 5.121438 4.812642 0.000000 4.215864 1.265493 6.508637 4.672725 8.343911 8.727210 2.505646 1.406786 5.292241 7.872629 3.741302 4.944137 4.189196 6.177129 6.420530 5.580833 2.953160 0.000000 2.423512 3.659225 5.432347 4.007666 8.674798 8.582327 2.448026 2.777509 4.497144 7.961839 3.778800 4.558518 4.721830 5.895292 6.502577 6.030600 1.473634 2.483119 0.000000 3.661058 2.441907 6.439473 4.726191 9.082826 9.247587 2.833413 2.422741 5.360367 8.498545 4.237961 5.264600 4.940939 6.589438 7.023056 6.333732 2.500883 1.475991 1.366736 0.000000 4.456031 4.325476 5.771478 4.986582 4.833440 5.769429 2.654967 2.595648 4.724263 4.661438 2.172988 3.435289 1.094291 3.921829 3.416847 2.166900 3.822234 3.726986 4.643417 4.608069 0.000000 4.642088 8.071762 2.458072 3.829209 3.988285 2.446000 4.668403 5.785373 2.644214 2.708624 3.456255 2.173914 3.921878 1.093181 2.178959 3.452947 5.161605 7.102448 6.626258 7.423154 5.014920 0.000000 5.928668 6.749123 6.094462 6.091399 2.428555 3.976945 4.633160 4.929446 5.398886 2.698052 3.458866 3.918328 2.185199 3.442866 2.170326 1.092812 5.725855 6.190571 6.849893 7.035952 2.522258 4.341955 0.000000 4.407240 2.526321 5.712259 4.035632 6.637464 7.108951 2.078422 1.025345 4.439733 6.212484 2.565016 3.763988 2.739724 4.765762 4.830210 3.982236 3.356254 2.087906 3.778977 3.345673 2.463578 5.735326 4.583261 0.000000 2.640997 4.586995 5.748009 4.542968 9.443849 9.212871 3.412839 3.870285 4.998821 8.679041 4.643921 5.243659 5.637905 6.553197 7.254661 6.885992 2.168166 3.490523 1.093810 2.158237 5.608361 7.183616 7.723342 4.869549 0.000000 4.576235 2.694379 7.427501 5.676238 10.131647 10.337856 3.926461 3.398736 6.381810 9.577016 5.328171 6.351439 5.977286 7.681319 8.104991 7.374774 3.503231 2.187550 2.159576 1.093576 5.556526 8.505458 8.029660 4.239337 2.535052 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6323353 0.2097968 0.1713238</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= 204 204 204 205 205 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 8778 NPrTT= 46798 LenC2= 7615 LenP2D= 25356.</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= 212 RedAO= T EigKep= 3.60D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 204 205 205 205 205 MxSgAt= 26 MxSgA2= 26.</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">-1052.83531011591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.87696834252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041658226619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.91236282219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035394479664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.57592756040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.336435261790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.14258895627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.566661395875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.84570940216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.296879554110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.40210131937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.556391917210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.35313096681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048970352566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.49202738289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138896416078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51373312339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021705740506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51744657244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003713449049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51834811057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000901538129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51844306791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094957337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51846641266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023344754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51847174753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005334868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848270943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010961900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848071799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001991442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848308638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002368399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848302430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848312635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848313476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848313621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848313634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848313630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.51848313631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1053.51848314</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.050515118528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.509815559001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.883691669840e+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=259882001.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155978 IEndB=      155978 NGot=   402653184 MDV=   147602876</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602876 LenY=   147557491</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=  22578 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">9.81696714e-01 -1.19263241e+00 -2.50433697e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 8 8 7 7 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">-0.037083490 0.027531214 0.065119387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041970687 -0.022961837 -0.062844437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053322046 0.064985717 0.052067881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.087098670 0.016291585 -0.045571342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038923829 -0.089231842 -0.014623787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049685237 0.085038245 0.013842086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009258744 -0.005936305 0.006324204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007192585 0.008908546 0.000462860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027939562 -0.068765198 -0.004201578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072829450 0.004025739 0.000685610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021716281 0.006597135 0.000095744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010574004 -0.013240080 0.002993807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007955217 -0.004994371 -0.000938263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006840786 0.014461428 0.002348548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013388611 -0.001636745 0.000059112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013220319 -0.010395145 -0.003725449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026381760 -0.017635029 -0.060969620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038170105 0.009329600 0.046020174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016757513 0.011157225 0.025709905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012830970 -0.011045209 -0.026344011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001026784 0.002105973 0.000988930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004120272 -0.005959900 -0.001476883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130213 0.003974985 0.001155281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006280747 -0.002039631 0.004527890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000653508 -0.001434106 -0.001860512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001493103 0.000868007 0.000154461</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.089231842</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031063780</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">-1053.55744134071</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55783077887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000389438163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55767693357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000153845298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55783077413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153840554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55783794124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007167117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788469021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046748964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788005651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004633700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788498258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004926075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788496751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788508107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788512405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788512579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788512645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788512646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55788512648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1053.55788513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.049161027326e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.478072920064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.868690821597e+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=259882001.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155978 IEndB=      155978 NGot=   402653184 MDV=   147602876</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602876 LenY=   147557491</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.828849 -18.827548 -18.827168 -18.826999 -18.787849 -18.779307 -14.241165 -14.238426 -14.144276 -14.119645 -10.059016 -10.054025 -10.036348 -10.024360 -10.016183 -9.984620 -9.983763 -9.983296 -9.976660 -9.975972 -1.140008 -1.137034 -1.033145 -0.994467 -0.984675 -0.982448 -0.968001 -0.877544 -0.834779 -0.796656 -0.790960 -0.768336 -0.697806 -0.689668 -0.658367 -0.642853 -0.618456 -0.584307 -0.562159 -0.543835 -0.521199 -0.515946 -0.507122 -0.499649 -0.497255 -0.488942 -0.467862 -0.467173 -0.464264 -0.456555 -0.446396 -0.432424 -0.412423 -0.406383 -0.397371 -0.396172 -0.387617 -0.386368 -0.352256 -0.308943 -0.307037 -0.295850 -0.292954 -0.290381 -0.285480 -0.280357 -0.265124 -0.264577 -0.260953 -0.252162 -0.235065 -0.172672 -0.160930 -0.141941 -0.103999 -0.084870 -0.062838 -0.002543 0.008611 0.018543 0.028762 0.035748 0.052784 0.072406 0.087237 0.098040 0.102238 0.107950 0.114767 0.118296 0.126449 0.129572 0.154773 0.159187 0.174593 0.177423 0.185328 0.203504 0.210266 0.215109 0.222779 0.231642 0.245054 0.257265 0.263560 0.270921 0.277882 0.284828 0.288691 0.291571 0.300607 0.307123 0.318229 0.321627 0.328051 0.335896 0.338847 0.347307 0.351979 0.357844 0.368918 0.381413 0.393826 0.406859 0.413067 0.416984 0.424278 0.439839 0.447135 0.453838 0.471307 0.476247 0.497858 0.507933 0.510452 0.527430 0.541570 0.548219 0.554039 0.562122 0.570954 0.581827 0.599514 0.606428 0.626627 0.642954 0.647288 0.654064 0.672458 0.678350 0.696266 0.705806 0.712810 0.729198 0.748244 0.758056 0.781306 0.788593 0.801625 0.810880 0.821543 0.826119 0.831573 0.853041 0.878481 0.892341 0.894750 0.913079 0.922646 0.941957 0.965265 0.983674 1.020104 1.037717 1.076548 1.101430 1.114586 1.158249 1.200588 1.257763 1.296801 1.316331 1.324461 1.375242 1.397145 1.450889 1.527521 1.584101 1.651077 1.692706 1.727454 1.742971 22.195329 22.290010 22.441077 22.491518 22.497941 22.520381 22.590368 22.642270 22.646132 22.706538 31.299787 31.323374 31.394987 31.450244 41.422704 41.438591 41.505308 41.521392 41.534532 41.547589</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116401 29.116453 29.116579 29.116742 29.116708 29.117505 22.046990 22.046719 22.045391 22.045433 15.956714 15.957169 15.955241 15.953440 15.954021 15.952459 15.953970 15.954053 15.953371 15.954850 2.501319 2.497868 2.066864 2.529118 2.822331 2.816414 2.539513 1.705608 2.035356 1.748292 1.900300 1.808207 1.939991 2.020412 1.678569 1.856291 1.670092 1.804405 2.045091 1.733301 2.329550 1.619233 1.722416 2.044345 1.676822 1.820014 2.171596 1.526729 1.917080 1.452892 1.869959 1.690213 1.868304 1.636157 1.668644 1.735615 1.548097 2.111022 1.570877 1.353930 1.515941 2.104406 2.429338 2.108036 2.378862 2.405174 2.552258 2.549521 2.430459 2.410832 2.212641 2.298599 2.579592 1.913255 1.680809 2.152363 2.198972 2.861804 2.290601 2.213939 2.021787 2.378124 3.157140 1.844635 1.663696 1.995106 1.961735 1.810204 1.716870 2.096020 2.620328 2.031020 1.517130 1.856192 2.235475 2.297357 1.830609 2.284746 1.855963 2.465013 1.761609 1.759686 1.714461 1.770672 1.563885 1.707491 1.721493 1.951861 1.501579 1.848190 1.891068 1.941127 1.740706 2.326167 1.938407 2.108826 2.548148 1.889853 1.838700 1.797538 1.816227 1.953937 1.897991 1.967104 2.169662 1.801994 1.898627 1.909125 2.717453 2.250799 2.870169 2.710610 2.145682 2.480645 2.469290 2.533612 2.751136 2.205781 3.065975 2.394374 2.474472 2.428019 2.197683 2.380623 2.328634 2.442813 2.544304 2.341681 2.428693 2.349031 2.384606 2.396057 2.360377 2.509458 2.513516 2.530673 2.483932 2.361979 2.411885 2.463277 2.674962 2.556958 2.603689 2.649740 2.794447 2.662823 2.714995 2.878089 2.847924 2.782077 3.015896 2.933360 2.936077 3.038474 3.011266 2.911252 2.629527 2.693042 2.792472 2.986346 3.135911 3.703812 3.591306 3.569792 3.234528 4.239634 4.880872 4.943433 5.163089 5.263806 5.354676 5.352145 57.410293 57.411647 57.404968 57.388824 57.410234 57.405367 57.398398 57.392975 57.399441 57.384942 80.067252 80.067693 80.079526 80.063170 105.851564 105.850237 105.843163 105.840711 105.838412 105.839581</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.049161027326D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3514.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 17:32:41 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O N N 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="26">-0.193011 -0.207158 -0.143838 -0.157232 -0.169735 -0.163186 -0.225573 -0.348296 0.036537 0.037343 0.352237 0.264138 -0.288973 -0.517877 0.408662 -0.381761 0.190756 0.165258 -0.219285 -0.229953 0.286107 0.325871 0.296665 0.342558 0.269241 0.270504</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.77931 -14.24116 -14.23843 -14.14428 -14.11965 -10.05902 -10.05403 -10.03635 -10.02436 -10.01618 -9.98462 -9.98376 -9.98330 -9.97666 -9.97597 -1.14001 -1.13703 -1.03314 -0.99447 -0.98467 -0.98245 -0.96800 -0.87754 -0.83478 -0.79666 -0.79096 -0.76834 -0.69781 -0.68967 -0.65837 -0.64285 -0.61846 -0.58431 -0.56216 -0.54384 -0.52120 -0.51595 -0.50712 -0.49965 -0.49726 -0.48894 -0.46786 -0.46717 -0.46426 -0.45656 -0.44640 -0.43242 -0.41242 -0.40638 -0.39737 -0.39617 -0.38762 -0.38637 -0.35226 -0.30894 -0.30704 -0.29585 -0.29295 -0.29038 -0.28548 -0.28036 -0.26512 -0.26458 -0.26095 -0.25216 -0.23506</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.17267 -0.16093 -0.14194 -0.10400 -0.08487 -0.06284 -0.00254 0.00861 0.01854 0.02876 0.03575 0.05278 0.07241 0.08724 0.09804 0.10224 0.10795 0.11477 0.11830 0.12645 0.12957 0.15477 0.15919 0.17459 0.17742 0.18533 0.20350 0.21027 0.21511 0.22278 0.23164 0.24505 0.25727 0.26356 0.27092 0.27788 0.28483 0.28869 0.29157 0.30061 0.30712 0.31823 0.32163 0.32805 0.33590 0.33885 0.34731 0.35198 0.35784 0.36892 0.38141 0.39383 0.40686 0.41307 0.41698 0.42428 0.43984 0.44714 0.45384 0.47131 0.47625 0.49786 0.50793 0.51045 0.52743 0.54157 0.54822 0.55404 0.56212 0.57095 0.58183 0.59951 0.60643 0.62663 0.64295 0.64729 0.65406 0.67246 0.67835 0.69627 0.70581 0.71281 0.72920 0.74824 0.75806 0.78131 0.78859 0.80163 0.81088 0.82154 0.82612 0.83157 0.85304 0.87848 0.89234 0.89475 0.91308 0.92265 0.94196 0.96527 0.98367 1.02010 1.03772 1.07655 1.10143 1.11459 1.15825 1.20059 1.25776 1.29680 1.31633 1.32446 1.37524 1.39715 1.45089 1.52752 1.58410 1.65108 1.69271 1.72745 1.74297 22.19533 22.29001 22.44108 22.49152 22.49794 22.52038 22.59037 22.64227 22.64613 22.70654 31.29979 31.32337 31.39499 31.45024 41.42270 41.43859 41.50531 41.52139 41.53453 41.54759</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.82885 -18.82755 -18.82717 -18.82700 -18.78785 -18.77931 -14.24116 -14.23843 -14.14428 -14.11965 -10.05902 -10.05403 -10.03635 -10.02436 -10.01618 -9.98462 -9.98376 -9.98330 -9.97666 -9.97597 -1.14001 -1.13703 -1.03314 -0.99447 -0.98467 -0.98245 -0.96800 -0.87754 -0.83478 -0.79666 -0.79096 -0.76834 -0.69781 -0.68967 -0.65837 -0.64285 -0.61846 -0.58431 -0.56216 -0.54384 -0.52120 -0.51595 -0.50712 -0.49965 -0.49726 -0.48894 -0.46786 -0.46717 -0.46426 -0.45656 -0.44640 -0.43242 -0.41242 -0.40638 -0.39737 -0.39617 -0.38762 -0.38637 -0.35226 -0.30894 -0.30704 -0.29585 -0.29295 -0.29038 -0.28548 -0.28036 -0.26512 -0.26458 -0.26095 -0.25216 -0.23506 -0.17267 -0.16093 -0.14194 -0.10400 -0.08487 -0.06284 -0.00254 0.00861 0.01854 0.02876 0.03575 0.05278 0.07241 0.08724 0.09804 0.10224 0.10795 0.11477 0.11830 0.12645 0.12957 0.15477 0.15919 0.17459 0.17742 0.18533 0.20350 0.21027 0.21511 0.22278 0.23164 0.24505 0.25727 0.26356 0.27092 0.27788 0.28483 0.28869 0.29157 0.30061 0.30712 0.31823 0.32163 0.32805 0.33590 0.33885 0.34731 0.35198 0.35784 0.36892 0.38141 0.39383 0.40686 0.41307 0.41698 0.42428 0.43984 0.44714 0.45384 0.47131 0.47625 0.49786 0.50793 0.51045 0.52743 0.54157 0.54822 0.55404 0.56212 0.57095 0.58183 0.59951 0.60643 0.62663 0.64295 0.64729 0.65406 0.67246 0.67835 0.69627 0.70581 0.71281 0.72920 0.74824 0.75806 0.78131 0.78859 0.80163 0.81088 0.82154 0.82612 0.83157 0.85304 0.87848 0.89234 0.89475 0.91308 0.92265 0.94196 0.96527 0.98367 1.02010 1.03772 1.07655 1.10143 1.11459 1.15825 1.20059 1.25776 1.29680 1.31633 1.32446 1.37524 1.39715 1.45089 1.52752 1.58410 1.65108 1.69271 1.72745 1.74297 22.19533 22.29001 22.44108 22.49152 22.49794 22.52038 22.59037 22.64227 22.64613 22.70654 31.29979 31.32337 31.39499 31.45024 41.42270 41.43859 41.50531 41.52139 41.53453 41.54759</array>
                        <matrix cols="212"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13254 0.85911 0.97693 0.87175 1.23974 1.02985 1.09895 0.37079 0.33606 0.30326 1.13256 0.85913 0.97772 0.86266 1.23798 1.03211 1.09407 0.41404 0.34216 0.29202 1.13278 0.85877 0.99569 0.93207 1.13484 1.15578 0.98844 0.34066 0.32899 0.29408 1.13277 0.85879 0.99275 0.93596 0.92924 1.32433 1.02899 0.22673 0.42802 0.32761 1.13277 0.85880 0.99325 0.92975 1.30106 0.94861 1.03251 0.40904 0.23082 0.35652 1.13278 0.85879 0.99410 0.93031 1.24134 1.01179 1.02797 0.37491 0.26133 0.35152 1.15923 0.83093 0.82488 0.75339 0.94840 1.11657 0.98673 0.09019 0.33598 0.12255 1.15924 0.83103 0.83484 0.73349 0.98675 1.13332 0.95265 0.15700 0.38711 0.18788 1.15966 0.83048 0.89304 0.64907 0.95992 0.98971 0.95795 0.14590 0.18225 0.20111 1.15965 0.83047 0.89444 0.64217 1.00019 0.94677 0.96472 0.17741 0.07193 0.28874 1.17433 0.81398 0.76190 0.34221 0.81378 0.93713 0.83437 -0.13098 -0.10610 0.20428 1.17435 0.81381 0.76186 0.39739 0.92413 0.79812 0.85261 -0.15423 -0.07363 0.19651 1.17435 0.81404 0.75137 0.56812 0.93245 0.90994 0.78439 0.06003 0.08085 0.23771 1.17435 0.81393 0.75483 0.62431 0.92757 0.95038 0.74550 0.17530 0.15403 0.18271 1.17438 0.81395 0.76786 0.37390 0.78208 0.94580 0.84981 -0.07861 -0.25120 0.18375 1.17439 0.81401 0.75737 0.58077 0.92474 0.94079 0.74504 0.11928 0.13391 0.19158 1.17450 0.81409 0.79562 0.21935 0.90881 0.79268 0.80504 0.04976 0.14083 0.10378 1.17450 0.81413 0.79345 0.22118 0.82344 0.79497 0.88874 0.05047 0.14424 0.11090 1.17443 0.81405 0.76281 0.54407 0.89007 0.79500 0.91843 0.04901 0.14524 0.12453 1.17444 0.81405 0.76639 0.53688 0.95841 0.78086 0.85841 0.15578 0.15218 0.02949 0.50933 0.20337 0.49561 0.16893 0.50346 0.19446 0.48217 0.16122 0.50528 0.22172 0.50587 0.22157</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O N N 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="26">-0.218982 -0.244449 -0.162094 -0.185194 -0.193135 -0.184840 -0.168862 -0.363315 0.030908 0.023487 0.355114 0.309082 -0.313244 -0.502899 0.438279 -0.381887 0.195563 0.183981 -0.217629 -0.226902 0.287306 0.335463 0.302079 0.356604 0.273000 0.272566</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">1.15682911e+00 -1.34021213e+00 -2.94692503e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.9404 -3.4065 -0.7490</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5619</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.3137 -124.5659 -119.7951</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6289 13.1939 -7.5724</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.4221 1.3257 6.0964 1.6289 13.1939 -7.5724</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">184.6032 -33.4504 -15.3489 -17.6136 49.2278 67.8079 -24.5458 2.3889 -7.1233 -16.4294</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6193.6956 -1498.4238 -674.2958 90.0621 347.2424 108.0721 -280.9799 87.3766 -278.2626 -1288.6174 -1089.5775 -376.0330 -202.6285 65.1877 81.2975</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">-1053.5578851</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.599E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.397E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.5181624,0.9856114,4.532551,1.2110177,9.8093184,-5.6298791</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H6N4O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1568291 -1.3402121 -0.2946925</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.47766251"
                        y3="0.87080333"
                        z3="2.04852515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002960 -0.000286990 -0.000200542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000050267 -0.000179607 0.000144511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000187082 -0.000235621 -0.000148233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000078746 0.000031472 0.000052745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000120242 0.000125190 -0.000032355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000153662 -0.000092039 -0.000096950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004170 -0.000350210 -0.000030635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000073883 0.000114851 0.000045225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003256 0.000372254 0.000137341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000286484 -0.000040174 0.000156328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000018828 0.000091465 0.000021500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025132 -0.000080205 -0.000093045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014335 0.000069710 0.000012321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000034270 -0.000113228 0.000020431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000009749 -0.000014406 -0.000010585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007144 0.000024274 -0.000003745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000099716 0.000527250 0.000199810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008280 0.000375762 -0.000379754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000046268 -0.000158509 -0.000024434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000024480 -0.000080500 0.000175855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013248 -0.000039163 0.000003461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000013136 0.000038827 0.000007944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003568 -0.000017282 0.000000423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001213 -0.000079534 0.000064978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017433 0.000004354 -0.000002189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001132 -0.000007942 -0.000020407</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.06411878"
                        y3="-1.77293008"
                        z3="-1.99238605"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.92739821"
                        y3="3.06297312"
                        z3="1.10340439"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81628009"
                        y3="2.54462958"
                        z3="-0.27363339"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.78818011"
                        y3="-1.72033009"
                        z3="-0.4289146"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.9583371"
                        y3="0.45731456"
                        z3="0.24354412"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.4340142"
                        y3="-0.21420219"
                        z3="-0.023505"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.13601121"
                        y3="-0.93952433"
                        z3="-1.02197104"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.25566001"
                        y3="2.24633313"
                        z3="0.3752016"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.27667049"
                        y3="-0.58246088"
                        z3="-0.09732434"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01261617"
                        y3="-0.25492525"
                        z3="-0.103354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80706315"
                        y3="0.87224097"
                        z3="0.19791176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.62173677"
                        y3="-1.48111817"
                        z3="-0.44020358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.20760095"
                        y3="0.76485432"
                        z3="0.22479606"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.79645747"
                        y3="-0.46738851"
                        z3="-0.10924848"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.02055679"
                        y3="-1.59354728"
                        z3="-0.45985118"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1158872"
                        y3="0.2848361"
                        z3="1.12855282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.51916035"
                        y3="-1.19587172"
                        z3="-1.00674143"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5622834"
                        y3="0.00532301"
                        z3="1.1660794"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2158586"
                        y3="-0.70455018"
                        z3="0.19815038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.00197366"
                        y3="-2.36075671"
                        z3="-0.63920807"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82493973"
                        y3="1.63016327"
                        z3="0.48009683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.51729699"
                        y3="-2.53526775"
                        z3="-0.70612272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.64546851"
                        y3="-1.04727367"
                        z3="-1.91588936"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.07556085"
                        y3="0.39563298"
                        z3="2.04960958"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.28844856"
                        y3="-0.91185756"
                        z3="0.24798212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.13019999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229303</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H6N4O6)]</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="O"
                        id="a1"
                        x3="1.47766"
                        y3="0.8708"
                        z3="2.04853"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.06412"
                        y3="-1.77293"
                        z3="-1.99239"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.9274"
                        y3="3.06297"
                        z3="1.1034"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81628"
                        y3="2.54463"
                        z3="-0.27363"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.78818"
                        y3="-1.72033"
                        z3="-0.42892"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.95834"
                        y3="0.45732"
                        z3="0.24354"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.43401"
                        y3="-0.2142"
                        z3="-0.02351"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.13601"
                        y3="-0.93952"
                        z3="-1.02197"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.25566"
                        y3="2.24633"
                        z3="0.3752"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.27667"
                        y3="-0.58246"
                        z3="-0.09732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.01262"
                        y3="-0.25493"
                        z3="-0.10335"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80706"
                        y3="0.87224"
                        z3="0.19791"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.62174"
                        y3="-1.48112"
                        z3="-0.4402"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.2076"
                        y3="0.76485"
                        z3="0.2248"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.79646"
                        y3="-0.46739"
                        z3="-0.10925"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.02056"
                        y3="-1.59355"
                        z3="-0.45985"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.11589"
                        y3="0.28484"
                        z3="1.12855"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.51916"
                        y3="-1.19587"
                        z3="-1.00674"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.56228"
                        y3="0.00532"
                        z3="1.16608"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.21586"
                        y3="-0.70455"
                        z3="0.19815"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.00197"
                        y3="-2.36076"
                        z3="-0.63921"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82494"
                        y3="1.63016"
                        z3="0.4801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5173"
                        y3="-2.53527"
                        z3="-0.70612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.64547"
                        y3="-1.04727"
                        z3="-1.91589"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.07556"
                        y3="0.39563"
                        z3="2.04961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.28845"
                        y3="-0.91186"
                        z3="0.24798"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C10H6N4O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.13019999999983</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/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/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-31523.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=000229303-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229303</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 16 16 14 14 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="26">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 2 2 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="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000585 0.000146 0.019891 0.005955</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.021688e-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">1506.6632358684</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="O"
                                 id="a1"
                                 x3="1.477663"
                                 y3="0.870803"
                                 z3="2.048525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.064119"
                                 y3="-1.77293"
                                 z3="-1.992386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.927398"
                                 y3="3.062973"
                                 z3="1.103404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.81628"
                                 y3="2.54463"
                                 z3="-0.273633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.78818"
                                 y3="-1.72033"
                                 z3="-0.428915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.958337"
                                 y3="0.457315"
                                 z3="0.243544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.434014"
                                 y3="-0.214202"
                                 z3="-0.023505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.136011"
                                 y3="-0.939524"
                                 z3="-1.021971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.25566"
                                 y3="2.246333"
                                 z3="0.375202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.27667"
                                 y3="-0.582461"
                                 z3="-0.097324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.012616"
                                 y3="-0.254925"
                                 z3="-0.103354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.807063"
                                 y3="0.872241"
                                 z3="0.197912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.621737"
                                 y3="-1.481118"
                                 z3="-0.440204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.207601"
                                 y3="0.764854"
                                 z3="0.224796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.796457"
                                 y3="-0.467389"
                                 z3="-0.109248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.020557"
                                 y3="-1.593547"
                                 z3="-0.459851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.115887"
                                 y3="0.284836"
                                 z3="1.128553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.51916"
                                 y3="-1.195872"
                                 z3="-1.006741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.562283"
                                 y3="0.005323"
                                 z3="1.166079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.215859"
                                 y3="-0.70455"
                                 z3="0.19815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.001974"
                                 y3="-2.360757"
                                 z3="-0.639208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.82494"
                                 y3="1.630163"
                                 z3="0.480097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.517297"
                                 y3="-2.535268"
                                 z3="-0.706123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.645469"
                                 y3="-1.047274"
                                 z3="-1.915889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.075561"
                                 y3="0.395633"
                                 z3="2.04961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.288449"
                                 y3="-0.911858"
                                 z3="0.247982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.13019999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.477960 0.000000 3.388684 7.608227 0.000000 2.937949 5.669559 2.281518 0.000000 7.218897 8.989461 6.335111 7.044428 0.000000 6.697091 9.559189 4.876195 6.162025 2.285452 0.000000 2.339327 3.636424 4.193574 2.838188 6.414708 6.433071 0.000000 3.624728 2.313843 5.470071 3.800135 6.993268 7.340467 1.419798 0.000000 2.774257 6.357707 1.283905 1.288031 6.076574 5.033199 3.011345 4.221595 0.000000 6.311022 8.635811 5.093973 5.978957 1.290868 1.289184 5.723022 6.488832 4.939016 0.000000 2.836232 4.720959 3.653538 2.917598 5.030014 5.033686 1.424221 2.412745 2.560719 4.301778 0.000000 2.940194 5.960096 2.373542 2.377916 4.792038 4.172208 2.500362 3.665009 1.491176 3.773791 1.425882 0.000000 4.016564 4.944863 4.808837 4.278117 4.173320 4.799076 2.450475 2.870009 3.833118 3.779376 1.421063 2.445370 0.000000 4.113196 7.119741 2.773486 3.543994 3.641822 2.767938 3.779096 4.829731 2.455092 2.489993 2.465156 1.404906 2.828706 0.000000 4.971403 7.233129 4.174609 4.706501 2.374660 2.377660 4.238908 5.038374 3.748950 1.484727 2.817103 2.417984 2.422104 1.405973 0.000000 4.960092 6.277270 5.032091 5.020640 2.770698 3.651212 3.745271 4.245089 4.307767 2.498753 2.460242 2.825833 1.403468 2.462881 1.411799 0.000000 1.263739 4.215480 4.120711 2.960029 7.356123 7.131454 1.428715 2.474715 3.168477 6.566564 2.496535 3.123263 3.615823 4.442943 5.121437 4.812642 0.000000 4.215864 1.265493 6.508637 4.672725 8.343910 8.727210 2.505646 1.406786 5.292240 7.872628 3.741302 4.944136 4.189195 6.177129 6.420530 5.580833 2.953160 0.000000 2.423511 3.659225 5.432346 4.007666 8.674798 8.582327 2.448026 2.777508 4.497144 7.961838 3.778799 4.558517 4.721830 5.895292 6.502576 6.030600 1.473634 2.483118 0.000000 3.661058 2.441907 6.439473 4.726192 9.082827 9.247587 2.833414 2.422741 5.360368 8.498545 4.237962 5.264600 4.940940 6.589438 7.023056 6.333732 2.500883 1.475991 1.366736 0.000000 4.456031 4.325476 5.771478 4.986583 4.833440 5.769429 2.654967 2.595648 4.724263 4.661438 2.172989 3.435290 1.094291 3.921828 3.416846 2.166900 3.822234 3.726986 4.643417 4.608070 0.000000 4.642089 8.071762 2.458073 3.829209 3.988285 2.445999 4.668403 5.785372 2.644214 2.708623 3.456255 2.173914 3.921878 1.093181 2.178959 3.452947 5.161606 7.102448 6.626258 7.423155 5.014920 0.000000 5.928669 6.749124 6.094462 6.091399 2.428555 3.976946 4.633160 4.929446 5.398886 2.698052 3.458866 3.918328 2.185199 3.442866 2.170326 1.092812 5.725855 6.190571 6.849893 7.035953 2.522257 4.341955 0.000000 4.407239 2.526321 5.712259 4.035633 6.637465 7.108952 2.078422 1.025344 4.439734 6.212484 2.565016 3.763988 2.739724 4.765762 4.830210 3.982236 3.356253 2.087906 3.778976 3.345673 2.463579 5.735327 4.583261 0.000000 2.640996 4.586996 5.748009 4.542968 9.443849 9.212871 3.412840 3.870285 4.998821 8.679041 4.643921 5.243659 5.637905 6.553197 7.254661 6.885992 2.168166 3.490523 1.093811 2.158238 5.608362 7.183617 7.723343 4.869549 0.000000 4.576235 2.694379 7.427502 5.676239 10.131647 10.337857 3.926461 3.398737 6.381810 9.577016 5.328172 6.351439 5.977287 7.681319 8.104990 7.374774 3.503232 2.187551 2.159577 1.093576 5.556527 8.505459 8.029660 4.239337 2.535053 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H6N4O6</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="O"
                                 id="a1"
                                 x3="1.432332"
                                 y3="1.705448"
                                 z3="1.458068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.222842"
                                 y3="-2.302794"
                                 z3="-1.022878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.03456"
                                 y3="3.156223"
                                 z3="-0.356562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.762319"
                                 y3="2.175215"
                                 z3="-1.363624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.660641"
                                 y3="-1.994463"
                                 z3="0.318414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.934865"
                                 y3="0.248912"
                                 z3="-0.021235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.483974"
                                 y3="-0.170661"
                                 z3="0.061645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.239216"
                                 y3="-1.222981"
                                 z3="-0.519783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.31261"
                                 y3="2.137341"
                                 z3="-0.655022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.203687"
                                 y3="-0.802589"
                                 z3="0.126137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.067792"
                                 y3="-0.308726"
                                 z3="0.000211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.803768"
                                 y3="0.797795"
                                 z3="-0.221447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.508188"
                                 y3="-1.588154"
                                 z3="0.225447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.199095"
                                 y3="0.646934"
                                 z3="-0.157691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.729456"
                                 y3="-0.634586"
                                 z3="0.072927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.900436"
                                 y3="-1.763626"
                                 z3="0.249475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.116317"
                                 y3="0.809562"
                                 z3="0.886588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630739"
                                 y3="-1.382099"
                                 z3="-0.387893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.57139"
                                 y3="0.642224"
                                 z3="1.048935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.276884"
                                 y3="-0.38524"
                                 z3="0.488075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.151185"
                                 y3="-2.436981"
                                 z3="0.430858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.856874"
                                 y3="1.50736"
                                 z3="-0.30615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.352645"
                                 y3="-2.741298"
                                 z3="0.433608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.775834"
                                 y3="-1.730202"
                                 z3="-1.280924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.046389"
                                 y3="1.40035"
                                 z3="1.678255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.355362"
                                 y3="-0.499831"
                                 z3="0.628304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H6N4O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.13019999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6323354 0.2097968 0.1713238</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= 8778 NPrTT= 46798 LenC2= 7615 LenP2D= 25356.</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= 212 RedAO= T EigKep= 3.60D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 204 204 205 205 205 MxSgAt= 26 MxSgA2= 26.</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">-1052.79941778562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.77413692547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025280860149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.70365759549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070479329983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.96254510100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.741112494491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.96264651984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101418836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.35936300826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396716488427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1046.17798055253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.181382455735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1038.90347795574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.274502596784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1049.80342726393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.899949308189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.21693054760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.586496716330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1051.30621768268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.089287135079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.07665887515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.770441192463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1048.98422019606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.092438679088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1052.38462209842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.400401902367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1050.89129109998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.493330998445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.40776241280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.516471312824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.42229337253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014530959726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.54255814512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120264772595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.54383257057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001274425446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55671631746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012883746893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55780858727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001092269804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55785688534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048298072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787085093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013965597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787459022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003739285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787595432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001364101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787628471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000330391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787642970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787643770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787643843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787643855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787643862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1053.55787643863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1053.55787644</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">32</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.049161062655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.478073127691e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.868690952728e+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=259882345.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156322 IEndB=      156322 NGot=   402653184 MDV=   147602532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602532 LenY=   147557147</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=  22578 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652708 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=259734036.</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= 22578 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 1.44D+03 2.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 7.20D+02 6.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 2.13D+00 1.11D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 2.59D-03 6.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 8.24D-07 6.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 1.05D-10 1.14D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 2.26D-14 2.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 81 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 186.52 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">300.176 -6.282 173.741 -4.551 10.765 85.656</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">656.070 -61.053 479.796 -50.783 53.268 177.733</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">PT1884.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 17:40:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.82885 -18.82754 -18.82717 -18.82700 -18.78785 -18.77930 -14.24116 -14.23843 -14.14427 -14.11965 -10.05902 -10.05402 -10.03634 -10.02435 -10.01618 -9.98462 -9.98376 -9.98330 -9.97666 -9.97597 -1.14001 -1.13703 -1.03315 -0.99447 -0.98467 -0.98245 -0.96800 -0.87754 -0.83478 -0.79666 -0.79096 -0.76834 -0.69781 -0.68967 -0.65837 -0.64285 -0.61845 -0.58431 -0.56216 -0.54383 -0.52120 -0.51594 -0.50712 -0.49965 -0.49726 -0.48894 -0.46786 -0.46717 -0.46426 -0.45655 -0.44640 -0.43242 -0.41242 -0.40638 -0.39737 -0.39617 -0.38762 -0.38637 -0.35226 -0.30894 -0.30704 -0.29585 -0.29295 -0.29038 -0.28548 -0.28036 -0.26512 -0.26458 -0.26095 -0.25216 -0.23506</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.17267 -0.16093 -0.14194 -0.10400 -0.08487 -0.06284 -0.00254 0.00861 0.01854 0.02876 0.03575 0.05278 0.07241 0.08724 0.09805 0.10224 0.10795 0.11476 0.11830 0.12645 0.12958 0.15480 0.15920 0.17460 0.17743 0.18536 0.20350 0.21024 0.21511 0.22277 0.23163 0.24506 0.25725 0.26358 0.27089 0.27788 0.28481 0.28871 0.29158 0.30061 0.30711 0.31822 0.32165 0.32805 0.33589 0.33886 0.34730 0.35198 0.35785 0.36891 0.38143 0.39382 0.40687 0.41307 0.41699 0.42427 0.43986 0.44712 0.45383 0.47131 0.47625 0.49786 0.50794 0.51045 0.52742 0.54158 0.54820 0.55405 0.56212 0.57096 0.58183 0.59955 0.60641 0.62663 0.64298 0.64729 0.65407 0.67245 0.67835 0.69628 0.70580 0.71282 0.72918 0.74824 0.75804 0.78130 0.78859 0.80163 0.81088 0.82153 0.82611 0.83155 0.85307 0.87847 0.89233 0.89476 0.91306 0.92263 0.94194 0.96526 0.98366 1.02010 1.03767 1.07656 1.10144 1.11460 1.15823 1.20059 1.25777 1.29677 1.31632 1.32446 1.37523 1.39713 1.45087 1.52750 1.58410 1.65108 1.69271 1.72746 1.74297 22.19533 22.29001 22.44108 22.49152 22.49794 22.52038 22.59037 22.64227 22.64613 22.70654 31.29979 31.32338 31.39498 31.45025 41.42270 41.43859 41.50531 41.52140 41.53453 41.54759</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O O O N N 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="26">-0.219031 -0.244470 -0.162126 -0.185209 -0.193130 -0.184836 -0.168820 -0.363363 0.030915 0.023498 0.355044 0.309090 -0.313225 -0.502970 0.438233 -0.381769 0.195627 0.184015 -0.217635 -0.226915 0.287315 0.335485 0.302065 0.356626 0.273002 0.272585</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.219031 -0.244470 -0.162126 -0.185209 -0.193130 -0.184836 -0.168820 -0.006737 0.030915 0.023498 0.355044 0.309090 -0.025910 -0.167485 0.438233 -0.079704 0.195627 0.184015 0.055367 0.045670</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">1.21676852e+00 -1.27968978e+00 3.21739734e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.00175719e+02 -6.28207699e+00 1.73741215e+02 -4.55117440e+00 1.07649043e+01 8.56560705e+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">-6.6522 -0.0009 -0.0007 0.0000 2.5356 6.0158 43.2366 46.4593 56.0789</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">43.2314 46.4523 56.0769 64.1726 80.6949 124.7234 140.3162 150.8332 165.8241 187.4456 217.7773 273.8518 293.8463 309.1932 338.9189 376.7536 392.1171 432.7023 438.7906 465.2554 496.2153 508.0006 517.7878 567.4289 575.5598 601.2921 625.9473 641.9886 672.2225 696.8355 710.0928 717.8636 733.5343 757.6667 807.2714 834.4577 850.3117 863.4231 885.5283 957.9220 982.4375 990.0929 995.3412 1056.7799 1083.6479 1113.0527 1140.3540 1183.2353 1203.2411 1213.5100 1237.4898 1253.2822 1281.6593 1300.5082 1354.6018 1363.7419 1385.3902 1400.0657 1421.8836 1437.4343 1472.1471 1561.2749 1585.8372 1600.3671 1612.3032 1663.4244 3161.7878 3170.9153 3186.4690 3190.3384 3192.1761 3512.4001</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">8.0304 10.8018 10.2775 13.0428 6.6007 10.9630 8.3322 7.0780 10.7514 8.8741 10.7297 4.8037 7.8803 9.9212 11.4690 7.5930 8.4964 5.1212 6.2084 6.5096 4.4935 2.6535 2.4272 5.2798 5.6107 2.6281 7.0120 6.5829 7.8242 9.2119 6.8823 7.3368 5.3090 12.4062 5.8626 5.4366 1.7271 1.5508 5.8759 1.4448 3.9355 1.2895 1.3496 2.1726 1.8566 4.1602 1.5421 2.5932 10.1575 10.0430 2.5241 1.7816 2.7492 2.4887 1.9859 5.9349 11.2006 7.3269 4.4225 2.2358 3.0355 8.3905 8.9797 7.2923 7.4465 6.9166 1.0904 1.0882 1.0924 1.0960 1.1004 1.0793</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0088 0.0137 0.0190 0.0316 0.0253 0.1005 0.0967 0.0949 0.1742 0.1837 0.2998 0.2123 0.4009 0.5588 0.7762 0.6350 0.7697 0.5649 0.7043 0.8302 0.6519 0.4035 0.3834 1.0016 1.0951 0.5598 1.6187 1.5985 2.0831 2.6355 2.0446 2.2276 1.6831 4.1961 2.2510 2.2304 0.7358 0.6812 2.7147 0.7811 2.2380 0.7448 0.7877 1.4296 1.2846 3.0367 1.1815 2.1391 8.6645 8.7137 2.2774 1.6488 2.6607 2.4799 2.1470 6.5032 12.6659 8.4619 5.2680 2.7218 3.8760 12.0502 13.3055 11.0040 11.4051 11.2758 6.4222 6.4467 6.5349 6.5727 6.6068 7.8452</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">1.0394 1.2380 0.3983 0.1236 5.2505 11.5389 0.8744 1.7739 0.8989 2.4007 3.3800 5.3200 1.0134 0.6809 1.0143 7.7375 11.7721 11.0494 15.7121 15.5175 5.9914 24.3031 42.1374 7.9235 6.2027 22.0357 0.8984 5.5597 20.5044 29.3219 13.3181 1.2475 1.8867 21.8243 19.9563 4.2628 56.2551 39.8449 13.3025 22.1277 14.7643 0.2537 1.8890 12.1101 164.0396 9.7696 45.3663 1.3627 451.4556 173.1655 24.2805 64.3106 152.8366 17.8507 17.1559 86.2805 59.2191 50.6285 50.2330 35.8230 81.2508 45.3556 10.8145 168.6917 404.7852 35.1452 0.3941 0.3938 20.5326 6.2263 1.2220 43.4568</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">-0.07 0.01 -0.10 0.06 -0.06 0.17 -0.04 0.02 -0.03 -0.04 0.07 -0.07 0.04 -0.03 -0.05 0.02 0.04 0.42 0.01 0.04 -0.13 0.04 0.03 -0.08 -0.03 0.04 -0.06 0.03 0.00 0.12 0.02 0.01 -0.17 0.00 0.02 -0.07 0.03 -0.01 -0.25 0.00 0.02 0.02 0.02 0.00 -0.03 0.04 -0.01 -0.19 -0.04 0.00 -0.05 0.02 -0.05 0.11 -0.07 -0.06 0.13 -0.05 -0.10 0.21 0.04 -0.02 -0.34 0.00 0.03 0.12 0.05 -0.03 -0.24 0.13 0.08 -0.16 -0.11 -0.09 0.20 -0.07 -0.15 0.36 -0.17 -0.18 0.19 0.14 0.30 -0.24 0.04 -0.05 -0.28 0.15 -0.13 -0.02 -0.05 0.11 0.25 0.01 0.08 0.03 -0.02 -0.05 0.03 0.04 0.06 -0.08 0.07 -0.08 -0.13 -0.02 0.07 0.09 -0.01 -0.06 -0.05 0.02 -0.05 -0.09 -0.03 -0.04 -0.03 0.01 -0.01 -0.07 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.10 -0.11 0.16 0.06 0.14 -0.09 -0.11 -0.09 0.23 -0.03 0.03 0.10 -0.04 -0.05 -0.03 0.03 0.00 -0.09 -0.06 0.01 0.04 0.09 0.14 -0.16 -0.17 -0.16 0.37 -0.04 0.06 0.13 0.05 0.00 -0.03 -0.05 -0.11 0.04 -0.14 0.05 0.04 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                        <array dataType="xsd:double" id="a1.45" size="3">-0.000043226 -0.000066920 0.000229885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000001439 -0.000003243 0.000002990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000011049 0.000036551 0.000008140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000007374 -0.000015335 -0.000002280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000013356 -0.000131563 0.000027251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000016447 0.000005799 0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000003260 -0.000008421 -0.000019855</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.064119"
                        y3="-1.77293"
                        z3="-1.992386"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.927398"
                        y3="3.062973"
                        z3="1.103404"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.81628"
                        y3="2.54463"
                        z3="-0.273633"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.78818"
                        y3="-1.72033"
                        z3="-0.428915"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.958337"
                        y3="0.457315"
                        z3="0.243544"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.434014"
                        y3="-0.214202"
                        z3="-0.023505"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.136011"
                        y3="-0.939524"
                        z3="-1.021971"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.25566"
                        y3="2.246333"
                        z3="0.375202"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.27667"
                        y3="-0.582461"
                        z3="-0.097324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.012616"
                        y3="-0.254925"
                        z3="-0.103354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.807063"
                        y3="0.872241"
                        z3="0.197912"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.621737"
                        y3="-1.481118"
                        z3="-0.440204"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.207601"
                        y3="0.764854"
                        z3="0.224796"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.796457"
                        y3="-0.467389"
                        z3="-0.109248"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.020557"
                        y3="-1.593547"
                        z3="-0.459851"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.115887"
                        y3="0.284836"
                        z3="1.128553"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.51916"
                        y3="-1.195872"
                        z3="-1.006741"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.562283"
                        y3="0.005323"
                        z3="1.166079"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.215859"
                        y3="-0.70455"
                        z3="0.19815"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.001974"
                        y3="-2.360757"
                        z3="-0.639208"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.82494"
                        y3="1.630163"
                        z3="0.480097"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.517297"
                        y3="-2.535268"
                        z3="-0.706123"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.645469"
                        y3="-1.047274"
                        z3="-1.915889"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.075561"
                        y3="0.395633"
                        z3="2.04961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.288449"
                        y3="-0.911858"
                        z3="0.247982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.13019999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H6N4O6/c15-9-3-4-10(16)12(11-9)7-2-1-6(13(17)18)5-8(7)14(19)20/h1-5,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,20,19,14,15,11,12,18,17,8,7,10,9,2,1,5,6,3,4/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s3s4;s5s6;s7;s9s11;s11;s12;s10s14;s13s15;s1s7;s2s8;s17;s18s19;s13;s14;s16;s8;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
