<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000212363</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.53885"
                        y3="1.47159"
                        z3="-0.33368"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.64391"
                        y3="-2.35077"
                        z3="-0.63057"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.53885"
                        y3="-1.47173"
                        z3="-0.33333"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.64388"
                        y3="2.35047"
                        z3="-0.63193"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.04183"
                        y3="1.48388"
                        z3="1.2383"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.34433"
                        y3="-1.56862"
                        z3="1.37461"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.04191"
                        y3="-1.48337"
                        z3="1.23873"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.34438"
                        y3="1.56927"
                        z3="1.37364"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.55292"
                        y3="1.05688"
                        z3="0.2341"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.34438"
                        y3="-1.49666"
                        z3="0.17003"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.55295"
                        y3="-1.05679"
                        z3="0.23432"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.34439"
                        y3="1.49673"
                        z3="0.16909"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3947"
                        y3="-0.07358"
                        z3="-0.44928"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.39465"
                        y3="0.07335"
                        z3="-0.44941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.89513"
                        y3="-0.15841"
                        z3="-0.4699"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.89508"
                        y3="0.15818"
                        z3="-0.47019"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.69666"
                        y3="-0.03719"
                        z3="-1.66716"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.69653"
                        y3="0.03635"
                        z3="-1.66723"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.69696"
                        y3="-0.03817"
                        z3="0.76675"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.69699"
                        y3="0.03856"
                        z3="0.76668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.29057"
                        y3="-0.16249"
                        z3="-1.53322"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.29044"
                        y3="0.16177"
                        z3="-1.53353"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.23338"
                        y3="-0.06782"
                        z3="-2.61744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.23318"
                        y3="0.06649"
                        z3="-2.61756"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24606"
                        y3="-0.06047"
                        z3="1.71771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.24616"
                        y3="0.06134"
                        z3="1.71759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C8H6N4O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.1075999999999</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/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;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-25821.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=000212363.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">000212363</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 16 16 14 14 14 14 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 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 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 0 0 2 2 2 2 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 10 11 12 9 10 11 12 15 15 16 16 15 17 19 16 18 20 21 22 18 23 24 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.211 1.2084 1.211 1.2084 1.205 1.2067 1.205 1.2067 1.5509 1.5499 1.5509 1.5499 1.503 1.4042 1.4024 1.503 1.4042 1.4024 1.1345 1.1345 1.3951 1.0918 1.0918 1.3961 1.0983 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">1 1 5 2 2 6 3 3 7 4 4 8 15 15 17 16 16 18 9 9 9 10 10 13 11 11 11 12 12 14 13 13 18 14 14 17 13 13 20 14 14 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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">5 15 15 6 15 15 7 16 16 8 16 16 17 19 19 18 20 20 10 13 21 13 21 21 12 14 22 14 22 22 18 23 23 17 24 24 20 25 25 19 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">127.9315 113.6315 118.4299 128.2596 114.116 117.6211 127.9314 113.6315 118.43 128.2595 114.1163 117.621 119.0664 120.6642 120.2686 119.0664 120.6644 120.2684 111.4835 111.8985 106.2861 109.417 106.4303 111.1642 111.4834 111.899 106.2857 109.4174 106.4302 111.1639 119.8557 120.6496 119.4946 119.8558 120.6496 119.4946 119.8754 120.0989 120.0228 119.8755 120.099 120.0226</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">1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 17 17 17 19 19 19 15 15 19 19 15 15 17 17 18 18 18 20 20 20 16 16 20 20 16 16 18 18 13 13 23 23 13 13 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">10 13 21 10 13 21 9 13 21 9 13 21 12 14 22 12 14 22 11 14 22 11 14 22 9 10 21 9 10 21 18 23 18 23 20 25 20 25 11 12 22 11 12 22 17 24 17 24 19 26 19 26 14 24 14 24 14 26 14 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-97.1751 139.9197 18.398 83.7185 -39.1866 -160.7084 134.9336 -100.7534 19.4492 -45.6663 78.6467 -161.1507 -97.1734 139.9206 18.3992 83.722 -39.184 -160.7055 134.9319 -100.7543 19.4481 -45.6702 78.6436 -161.154 -119.8 116.13 -1.1324 60.5355 -63.5345 179.2031 -179.7548 0.1273 -0.0889 179.7931 179.8982 -0.7201 0.2377 179.6194 -119.7972 116.1323 -1.13 60.5386 -63.532 179.2057 -179.7545 0.1277 -0.0889 179.7934 179.8979 -0.7203 0.2376 179.6195 0.0145 -179.8691 -179.8689 0.2475 -0.3108 -179.6931 -179.693 0.9247</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">138</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= 7508 LenP2D= 24928.</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= 5.79D-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 14 out of a maximum of 138</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">0.00173 0.00228 0.00230 0.00230 0.00726 0.00772 0.01480 0.01678 0.02043 0.02072 0.02080 0.02096 0.02100 0.02112 0.02160 0.04803 0.05097 0.05236 0.05444 0.05790 0.05953 0.06127 0.06276 0.06745 0.07170 0.14010 0.15952 0.16000 0.16000 0.16016 0.17596 0.17623 0.19263 0.20642 0.22000 0.22977 0.24038 0.24605 0.25000 0.25000 0.25000 0.25007 0.25077 0.25156 0.25363 0.26104 0.27610 0.27677 0.28335 0.28448 0.30141 0.30556 0.32076 0.32296 0.33868 0.33986 0.34605 0.34615 0.41417 0.41735 0.44990 0.45079 0.45578 0.46396 0.60296 0.96643 0.99518 1.00158 1.00727 1.01523 1.01797 1.02372</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.52545677D-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">0.00265231 0.00000454 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000417 0.00000111 0.00000111</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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="128">2.42660 2.41752 2.42660 2.41752 2.41029 2.41692 2.41029 2.41692 2.95930 2.95936 2.95929 2.95936 2.84030 2.67840 2.68203 2.84031 2.67840 2.68203 2.07553 2.07553 2.66128 2.07048 2.07048 2.65846 2.06455 2.06455 2.20949 2.00161 2.07199 2.21483 2.01448 2.05356 2.20950 2.00163 2.07200 2.21484 2.01449 2.05356 2.05469 2.13346 2.09502 2.05469 2.13347 2.09502 1.84164 2.00089 1.83426 1.95489 1.83216 1.98510 1.84164 2.00089 1.83426 1.95490 1.83216 1.98509 2.09416 2.10002 2.08901 2.09416 2.10002 2.08901 2.09399 2.09519 2.09401 2.09399 2.09519 2.09400 -1.55122 2.57252 0.37998 1.57659 -0.58285 -2.77539 2.21168 -1.88325 0.27899 -0.95476 1.23349 -2.88746 -1.55312 2.57060 0.37808 1.57844 -0.58102 -2.77354 2.21142 -1.88351 0.27873 -0.95473 1.23353 -2.88742 -2.06529 2.12016 0.04620 1.08012 -1.01762 -3.09158 3.14146 0.00142 -0.00386 3.13929 3.13755 -0.00277 -0.00014 -3.14046 -2.06528 2.12016 0.04620 1.08011 -1.01763 -3.09159 3.14146 0.00142 -0.00385 3.13930 3.13755 -0.00276 -0.00016 -3.14047 0.00584 -3.13730 -3.13730 0.00274 0.00214 -3.14073 -3.14073 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00010 0.00019 0.00008 0.00020 0.00021 0.00050 0.00020 0.00051 0.00016 -0.00011 0.00018 -0.00012 -0.00010 -0.00002 -0.00005 -0.00011 -0.00003 -0.00005 0.00012 0.00011 -0.00001 -0.00005 -0.00005 -0.00001 0.00002 0.00002 0.00003 -0.00014 0.00010 0.00018 -0.00016 -0.00003 0.00002 -0.00014 0.00012 0.00018 -0.00013 -0.00005 0.00015 -0.00014 -0.00001 0.00015 -0.00014 -0.00001 0.00009 0.00005 -0.00009 -0.00019 -0.00001 0.00015 0.00010 0.00004 -0.00009 -0.00020 -0.00001 0.00016 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00007 0.00008 -0.00008 0.00000 0.00015 -0.00001 0.00002 0.00002 0.00009 -0.00007 -0.00007 -0.00001 0.00004 0.00019 0.00003 -0.00011 0.00004 -0.00012 0.00003 0.00002 0.00009 -0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00016 0.00019 0.00016 0.00019 0.00018 0.00008 0.00018 0.00008 -0.00033 0.00004 -0.00032 0.00004 0.00011 -0.00005 0.00002 0.00011 -0.00005 0.00002 -0.00005 -0.00005 0.00000 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00024 -0.00003 0.00029 0.00011 -0.00032 0.00020 -0.00025 -0.00004 0.00028 0.00010 -0.00032 0.00019 0.00011 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00024 0.00032 -0.00028 -0.00051 -0.00039 0.00055 0.00025 0.00032 -0.00028 -0.00051 -0.00039 0.00055 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00174 -0.00147 -0.00218 -0.00068 -0.00041 -0.00112 -0.00025 0.00000 0.00012 -0.00044 -0.00020 -0.00008 -0.00003 0.00024 -0.00048 -0.00241 -0.00214 -0.00285 -0.00010 0.00015 0.00027 -0.00056 -0.00031 -0.00019 0.00157 0.00141 0.00190 0.00219 0.00202 0.00251 0.00027 0.00050 -0.00033 -0.00010 -0.00057 -0.00025 0.00005 0.00037 0.00157 0.00140 0.00189 0.00219 0.00202 0.00251 0.00027 0.00051 -0.00033 -0.00009 -0.00058 -0.00026 0.00005 0.00037 0.00047 0.00024 0.00023 0.00000 0.00009 -0.00024 -0.00024 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00007 0.00010 0.00007 0.00010 0.00015 0.00059 0.00015 0.00059 0.00127 -0.00016 0.00128 -0.00016 -0.00052 0.00006 -0.00007 -0.00052 0.00006 -0.00007 0.00025 0.00025 0.00004 -0.00007 -0.00007 0.00001 0.00007 0.00007 0.00046 -0.00040 -0.00005 0.00047 -0.00028 -0.00021 0.00045 -0.00040 -0.00005 0.00047 -0.00028 -0.00020 0.00040 -0.00044 0.00004 0.00040 -0.00044 0.00004 -0.00036 -0.00021 -0.00016 -0.00084 0.00011 0.00141 -0.00035 -0.00022 -0.00016 -0.00084 0.00012 0.00141 -0.00003 -0.00006 0.00010 -0.00003 -0.00006 0.00010 0.00000 -0.00012 0.00012 0.00000 -0.00012 0.00012 0.00319 0.00465 0.00311 0.00343 0.00489 0.00335 0.00259 0.00155 0.00286 0.00182 0.00078 0.00209 0.00339 0.00486 0.00332 0.00327 0.00474 0.00320 0.00226 0.00122 0.00253 0.00215 0.00110 0.00242 -0.00178 -0.00051 -0.00104 -0.00207 -0.00080 -0.00133 0.00040 0.00011 0.00068 0.00039 -0.00013 -0.00014 -0.00043 -0.00044 -0.00177 -0.00050 -0.00104 -0.00206 -0.00079 -0.00132 0.00040 0.00011 0.00067 0.00039 -0.00014 -0.00015 -0.00042 -0.00043 -0.00080 -0.00052 -0.00051 -0.00023 0.00030 0.00031 0.00031 0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00023 0.00029 0.00023 0.00030 0.00033 0.00066 0.00033 0.00066 0.00095 -0.00012 0.00095 -0.00012 -0.00042 0.00001 -0.00005 -0.00042 0.00001 -0.00005 0.00020 0.00020 0.00003 -0.00010 -0.00010 0.00001 0.00006 0.00006 0.00022 -0.00043 0.00023 0.00058 -0.00060 -0.00001 0.00020 -0.00045 0.00022 0.00058 -0.00059 0.00000 0.00051 -0.00055 0.00003 0.00051 -0.00055 0.00003 -0.00011 0.00011 -0.00044 -0.00135 -0.00027 0.00196 -0.00011 0.00010 -0.00044 -0.00135 -0.00027 0.00196 -0.00003 -0.00014 0.00016 -0.00003 -0.00013 0.00016 -0.00001 -0.00013 0.00013 -0.00001 -0.00013 0.00014 0.00145 0.00318 0.00093 0.00275 0.00448 0.00223 0.00234 0.00155 0.00298 0.00137 0.00058 0.00201 0.00336 0.00509 0.00284 0.00086 0.00260 0.00034 0.00216 0.00137 0.00280 0.00159 0.00080 0.00223 -0.00020 0.00090 0.00086 0.00012 0.00122 0.00118 0.00067 0.00061 0.00035 0.00030 -0.00071 -0.00040 -0.00038 -0.00007 -0.00020 0.00090 0.00085 0.00013 0.00124 0.00119 0.00068 0.00062 0.00035 0.00029 -0.00072 -0.00040 -0.00037 -0.00006 -0.00034 -0.00028 -0.00028 -0.00023 0.00039 0.00008 0.00008 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.42683 2.41781 2.42683 2.41781 2.41062 2.41758 2.41062 2.41758 2.96024 2.95924 2.96025 2.95924 2.83989 2.67841 2.68199 2.83989 2.67841 2.68199 2.07573 2.07573 2.66131 2.07038 2.07038 2.65846 2.06461 2.06461 2.20970 2.00118 2.07222 2.21541 2.01389 2.05355 2.20970 2.00118 2.07222 2.21542 2.01389 2.05356 2.05520 2.13291 2.09506 2.05520 2.13292 2.09506 1.84153 2.00100 1.83382 1.95354 1.83189 1.98706 1.84153 2.00100 1.83382 1.95355 1.83189 1.98705 2.09414 2.09988 2.08917 2.09414 2.09988 2.08917 2.09399 2.09506 2.09414 2.09398 2.09506 2.09414 -1.54977 2.57570 0.38091 1.57934 -0.57837 -2.77316 2.21402 -1.88170 0.28196 -0.95339 1.23407 -2.88545 -1.54976 2.57570 0.38092 1.57930 -0.57842 -2.77320 2.21358 -1.88214 0.28153 -0.95314 1.23433 -2.88519 -2.06549 2.12106 0.04706 1.08023 -1.01640 -3.09040 -3.14106 0.00204 -0.00351 3.13959 3.13684 -0.00316 -0.00052 -3.14053 -2.06548 2.12106 0.04706 1.08024 -1.01639 -3.09040 -3.14105 0.00205 -0.00350 3.13960 3.13684 -0.00317 -0.00053 -3.14053 0.00551 -3.13758 -3.13758 0.00251 0.00253 -3.14065 -3.14065 -0.00065</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">0.000508 0.000105 0.008032 0.002653</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.879654e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 10 11 12 9 10 11 12 15 15 16 16 15 17 19 16 18 20 21 22 18 23 24 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2841 1.2793 1.2841 1.2793 1.2755 1.279 1.2755 1.279 1.566 1.566 1.566 1.566 1.503 1.4173 1.4193 1.503 1.4173 1.4193 1.0983 1.0983 1.4083 1.0957 1.0957 1.4068 1.0925 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</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">1 1 5 2 2 6 3 3 7 4 4 8 15 15 17 16 16 18 9 9 9 10 10 13 11 11 11 12 12 14 13 13 18 14 14 17 13 13 20 14 14 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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">5 15 15 6 15 15 7 16 16 8 16 16 17 19 19 18 20 20 10 13 21 13 21 21 12 14 22 14 22 22 18 23 23 17 24 24 20 25 25 19 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">126.5943 114.684 118.7163 126.9005 115.4214 117.6604 126.5953 114.6849 118.7169 126.9009 115.4215 117.6603 117.7253 122.2383 120.0361 117.725 122.2386 120.036 105.5184 114.6425 105.0953 112.0068 104.9751 113.7377 105.5179 114.6427 105.0952 112.0075 104.975 113.7374 119.9866 120.3221 119.6912 119.9867 120.322 119.6912 119.977 120.0453 119.9777 119.9768 120.0455 119.9776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">1 1 1 5 5 5 2 2 2 6 6 6 3 3 3 7 7 7 4 4 4 8 8 8 17 17 17 19 19 19 15 15 19 19 15 15 17 17 18 18 18 20 20 20 16 16 20 20 16 16 18 18 13 13 23 23 13 13 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 16 16 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">10 13 21 10 13 21 9 13 21 9 13 21 12 14 22 12 14 22 11 14 22 11 14 22 9 10 21 9 10 21 18 23 18 23 20 25 20 25 11 12 22 11 12 22 17 24 17 24 19 26 19 26 14 24 14 24 14 26 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-88.8786 147.3943 21.7714 90.332 -33.3951 -159.0181 126.7201 -107.9023 15.9848 -54.704 70.6736 -165.4393 -88.9875 147.2848 21.6622 90.438 -33.2897 -158.9123 126.7051 -107.9169 15.9701 -54.7017 70.6762 -165.4368 -118.3323 121.4761 2.647 61.8861 -58.3054 -177.1345 -180.0078 0.0816 -0.2212 179.8682 179.7684 -0.1585 -0.0083 -179.9352 -118.3319 121.4765 2.6473 61.8858 -58.3058 -177.135 -180.0078 0.0816 -0.2206 179.8689 179.7684 -0.1584 -0.0089 -179.9358 0.3347 -179.7541 -179.7542 0.157 0.1225 -179.9506 -179.9505</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-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 =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.538849"
                                 y3="1.471591"
                                 z3="-0.333675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.643908"
                                 y3="-2.35077"
                                 z3="-0.630571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.538845"
                                 y3="-1.471731"
                                 z3="-0.333334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.643875"
                                 y3="2.350465"
                                 z3="-0.631925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.041827"
                                 y3="1.483882"
                                 z3="1.238299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.344332"
                                 y3="-1.568621"
                                 z3="1.374607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.041912"
                                 y3="-1.483366"
                                 z3="1.238727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.344378"
                                 y3="1.569267"
                                 z3="1.373635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.55292"
                                 y3="1.056882"
                                 z3="0.234096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.344385"
                                 y3="-1.496662"
                                 z3="0.170032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.552947"
                                 y3="-1.056786"
                                 z3="0.234316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.344394"
                                 y3="1.496732"
                                 z3="0.169094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.394699"
                                 y3="-0.073576"
                                 z3="-0.449279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.394651"
                                 y3="0.07335"
                                 z3="-0.449413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.895127"
                                 y3="-0.158413"
                                 z3="-0.469903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.895083"
                                 y3="0.158184"
                                 z3="-0.470186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.696663"
                                 y3="-0.037191"
                                 z3="-1.667163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.696528"
                                 y3="0.036348"
                                 z3="-1.66723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.696957"
                                 y3="-0.038169"
                                 z3="0.766749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.69699"
                                 y3="0.038557"
                                 z3="0.766682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.290566"
                                 y3="-0.162487"
                                 z3="-1.533219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.290438"
                                 y3="0.161768"
                                 z3="-1.533533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.233382"
                                 y3="-0.067817"
                                 z3="-2.617443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.23318"
                                 y3="0.06649"
                                 z3="-2.617564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.246059"
                                 y3="-0.060468"
                                 z3="1.717706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.246155"
                                 y3="0.061339"
                                 z3="1.717592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N4O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1075999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.936942 0.000000 9.542938 8.235199 0.000000 8.235189 8.672566 3.936916 0.000000 2.170790 4.308101 8.286873 6.996236 0.000000 3.686189 2.173072 8.066655 8.259567 3.070483 0.000000 8.286866 6.996203 2.170788 4.308127 6.768784 6.388258 0.000000 8.066580 8.259520 3.686213 2.173071 6.388210 7.388179 3.070546 0.000000 1.210951 3.516820 8.496618 7.363234 1.204977 2.870112 7.138204 7.009551 0.000000 3.238980 1.208379 7.899324 8.017437 3.180625 1.206722 6.475112 7.455745 2.562846 0.000000 8.496615 7.363229 1.210950 3.516817 7.138208 7.009615 1.204977 2.870140 7.413564 6.911643 0.000000 7.899299 8.017425 3.238969 1.208379 6.475120 7.455783 3.180659 1.206723 6.911630 7.328040 2.562850 0.000000 3.505222 3.205842 6.097149 5.594333 2.826062 3.059867 4.951807 5.336741 2.530386 2.491986 5.090501 5.030632 0.000000 6.097122 5.594305 3.505240 3.205865 4.951799 5.336767 2.826066 3.059854 5.090479 5.030617 2.530402 2.492000 2.793217 0.000000 2.318899 2.322265 7.550324 7.005660 2.374154 2.364887 6.318493 6.731637 1.550886 1.549923 6.548332 6.486867 1.502966 4.296083 0.000000 7.550299 7.005639 2.318902 2.322272 6.318488 6.731673 2.374159 2.364888 6.548314 6.486860 1.550890 1.549926 4.296089 1.502972 5.798859 0.000000 4.337857 3.887599 5.589951 5.060918 4.031770 4.313675 4.951016 5.306333 3.601387 3.537764 4.765961 4.696265 1.404215 2.422546 2.506266 3.790985 0.000000 5.589943 5.060867 4.337854 3.887653 4.951035 5.306340 4.031742 4.313677 4.765956 4.696236 3.601381 3.537796 2.422544 1.404216 3.790977 2.506273 1.395131 0.000000 4.272054 3.998143 5.538854 5.148270 2.835033 3.117751 4.036149 4.391418 3.104735 3.080933 4.402584 4.364130 1.402434 2.422047 2.525018 3.804118 2.433912 2.805638 0.000000 5.538807 5.148261 4.272102 3.998143 4.036104 4.391455 2.835090 3.117712 4.402541 4.364127 3.104783 3.080931 2.422044 1.402437 3.804109 2.525028 2.805639 2.433913 1.396057 0.000000 2.380615 2.393367 8.028295 7.430594 3.233220 3.230411 7.037662 7.447903 2.163121 2.164251 7.124438 7.047948 2.185668 4.814718 1.134473 6.284515 2.600379 3.994298 3.468734 4.607664 0.000000 8.028264 7.430568 2.380613 2.393368 7.037657 7.447932 3.233211 3.230416 7.124415 7.047936 2.163117 2.164250 4.814717 2.185667 6.284508 1.134471 3.994298 2.600380 4.607667 3.468738 6.588987 0.000000 4.302498 3.869130 6.364490 5.794653 4.532658 4.758675 5.928909 6.290042 3.844019 3.777294 5.658581 5.582888 2.174165 3.409815 2.716898 4.658971 1.091805 2.153673 3.426571 3.897429 2.327340 4.657523 0.000000 6.364493 5.794590 4.302470 3.869206 5.928943 6.290042 4.532609 4.758694 5.658586 5.582852 3.843994 3.777338 3.409813 2.174166 4.658964 2.716903 2.153673 1.091805 3.897430 3.426573 4.657522 2.327340 2.470216 0.000000 4.171071 4.063197 6.297900 5.936735 2.416533 2.606721 4.543210 4.883291 2.961617 2.976730 5.120894 5.088745 2.172116 3.418722 2.741286 4.688682 3.429244 3.903948 1.098330 2.165570 3.841735 5.585674 4.335174 4.995729 0.000000 6.297839 5.936738 4.171140 4.063175 4.543142 4.883337 2.416644 2.606663 5.120839 5.088749 2.961689 2.976711 3.418719 2.172120 4.688672 2.741298 3.903949 3.429247 2.165569 1.098331 5.585670 3.841743 4.995730 4.335178 2.495189 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6974248 0.1710555 0.1582468</array>
                  </module>
               </module>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
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                                 y3="0.072493"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N4O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1075999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.810848 0.000000 9.923635 8.739378 0.000000 8.740886 9.127377 3.811738 0.000000 2.286595 4.389795 8.598642 7.279987 0.000000 3.682470 2.288497 8.377724 8.471796 3.110783 0.000000 8.598199 7.278349 2.286604 4.390592 7.066837 6.526965 0.000000 8.378536 8.471661 3.683803 2.288499 6.527923 7.357150 3.112264 0.000000 1.284102 3.481185 8.786827 7.708396 1.275470 2.869619 7.374039 7.181080 0.000000 3.150550 1.279296 8.254053 8.315291 3.208790 1.278980 6.657692 7.527203 2.493399 0.000000 8.787382 7.708140 1.284102 3.481071 7.374653 7.181012 1.275470 2.869586 7.614620 7.124792 0.000000 8.255038 8.315109 3.151613 1.279295 6.658822 7.527159 3.209759 1.278979 7.124805 7.479508 2.493389 0.000000 3.655177 3.382397 6.314067 5.849637 2.904617 3.097560 5.062343 5.394851 2.583448 2.544705 5.195683 5.138827 0.000000 6.314830 5.849428 3.654739 3.382522 5.063223 5.394788 2.904101 3.097593 5.195676 5.138810 2.583451 2.544715 2.825075 0.000000 2.404329 2.410200 7.775162 7.268791 2.449189 2.438824 6.437805 6.798478 1.565992 1.566028 6.660326 6.602689 1.503023 4.327331 0.000000 7.776014 7.268565 2.404341 2.410199 6.438756 6.798413 2.449195 2.438821 6.660320 6.602672 1.565991 1.566026 4.327332 1.503025 5.828777 0.000000 4.481554 4.117437 5.768868 5.322027 4.085140 4.392043 5.023825 5.387461 3.636121 3.625294 4.831386 4.804965 1.417348 2.446915 2.500026 3.802463 0.000000 5.769857 5.321831 4.480638 4.117591 5.024873 5.387408 4.084211 4.392080 4.831384 4.804950 3.636119 3.625303 2.446912 1.417349 3.802462 2.500025 1.408289 0.000000 4.468081 4.167708 5.759149 5.357945 2.971919 3.114051 4.171019 4.405606 3.216009 3.134131 4.523844 4.443548 1.419271 2.447167 2.559156 3.840466 2.457031 2.831634 0.000000 5.759552 5.357750 4.467920 4.167864 4.171540 4.405537 2.971682 3.114111 4.523836 4.443526 3.216016 3.134153 2.447168 1.419271 3.840463 2.559161 2.831637 2.457031 1.406795 0.000000 2.427280 2.420521 8.233039 7.732938 3.265934 3.272116 7.116439 7.535663 2.134123 2.132522 7.210709 7.184259 2.189624 4.851055 1.098321 6.314147 2.616960 4.023654 3.487839 4.636370 0.000000 8.234069 7.732702 2.426938 2.420483 7.117541 7.535593 3.265696 3.272109 7.210696 7.184235 2.134121 2.132519 4.851046 2.189620 6.314138 1.098321 4.023645 2.616950 4.636365 3.487839 6.633715 0.000000 4.398681 4.088354 6.535327 6.071148 4.553960 4.853753 5.989510 6.387693 3.839559 3.860127 5.714630 5.702339 2.185714 3.438341 2.697329 4.670197 1.095652 2.170783 3.451880 3.927286 2.343927 4.694150 0.000000 6.536499 6.070951 4.397586 4.088471 5.990686 6.387642 4.552985 4.853774 5.714630 5.702326 3.839550 3.860129 3.438339 2.185713 4.670198 2.697323 2.170783 1.095652 3.927283 3.451880 4.694162 2.343912 2.493698 0.000000 4.368063 4.172712 6.521891 6.127697 2.602052 2.552733 4.688937 4.875082 3.097424 2.996029 5.250835 5.157509 2.181881 3.437914 2.787136 4.725649 3.446769 3.924143 1.092512 2.169921 3.857090 5.607989 4.355189 5.019789 0.000000 6.522140 6.127496 4.368342 4.172837 4.689267 4.875004 2.602460 2.552798 5.250823 5.157482 3.097437 2.996059 3.437914 2.181884 4.725643 2.787146 3.924146 3.446770 2.169920 1.092512 5.607990 3.857098 5.019792 4.355190 2.498569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7023638 0.1596688 0.1491791</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= 205 205 205 205 205 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="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= 7428 LenP2D= 24518.</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= 6.39D-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= 204 204 204 204 204 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">-1126.69570634732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.32572660302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.369979744295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.33364731461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.007920711582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.37479856217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041151247564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.39474382886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019945266687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51015564440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115411815544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51154675549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001391111092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51203786918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491113686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51227130074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233431562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51228596850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014667762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51217971300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106255502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51217983364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51217980561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51218010711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51218022794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51218023067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51218023158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51218023191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.51218023192</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">-1127.51218023</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.125135400830e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.782620848162e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.960137367781e+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">-7.40114861e-05 -3.76864972e-04 -1.61717202e+00</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 8 8 7 7 7 7 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">-0.085869472 0.037417646 -0.046674202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024146964 -0.073968827 -0.066764711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.085869299 -0.037436089 -0.046663333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024145203 0.073935914 -0.066800444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041814257 0.036777267 0.086719920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001160396 -0.005678979 0.104261890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041810180 -0.036738349 0.086738957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001155118 0.005727710 0.104259121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028746461 -0.065190321 -0.033935921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012622955 0.070273768 -0.031354987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028753390 0.065173498 -0.033962504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012628730 -0.070288255 -0.031321903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008884279 -0.001203762 -0.001246496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008885780 0.001203546 -0.001245382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013163734 0.002865949 -0.035331219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013166583 -0.002880853 -0.035328749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005227641 -0.000532405 -0.007448992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005228234 0.000528617 -0.007449666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002951152 -0.000387511 0.015393980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002954798 0.000394840 0.015392335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003351522 -0.000600368 0.021594811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003349602 0.000610272 0.021593645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997118 -0.000082846 -0.001758677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001997018 0.000082017 -0.001758574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002866824 -0.000728480 -0.003454105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002866252 0.000726001 -0.003454792</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.104261890</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038445686</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57094237394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57114869514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206321207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57113662434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012070804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57114944391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012819568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57114832617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001117739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115100787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002681706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115225819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001250317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115227129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115227150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115227159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115227159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115227159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1127.57115227</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123132338432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.707686781744e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.924264168351e+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"/>
                  </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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.854794 -18.854773 -18.854400 -18.854386 -18.853256 -18.853254 -18.850525 -18.850513 -14.258255 -14.258237 -14.254933 -14.254923 -10.057955 -10.057941 -9.987915 -9.987890 -9.972247 -9.971928 -9.962327 -9.962011 -1.168889 -1.168837 -1.157164 -1.157143 -1.014325 -1.014308 -1.009716 -1.009699 -0.862627 -0.841064 -0.805175 -0.738380 -0.732151 -0.675274 -0.675216 -0.636781 -0.618836 -0.577048 -0.570938 -0.541003 -0.539151 -0.536474 -0.534996 -0.527141 -0.510448 -0.502566 -0.490177 -0.487915 -0.485495 -0.484387 -0.482569 -0.476486 -0.456552 -0.442053 -0.436579 -0.428214 -0.390027 -0.387170 -0.363457 -0.320106 -0.320014 -0.318596 -0.316929 -0.316125 -0.308926 -0.306053 -0.296728 -0.290596 -0.289602 -0.287612 -0.287187 -0.278973 -0.274448 -0.178553 -0.177789 -0.172406 -0.168150 -0.117105 -0.094450 -0.017769 -0.015177 -0.009654 0.022264 0.044401 0.050660 0.061096 0.065146 0.082539 0.088312 0.090158 0.092983 0.107672 0.113367 0.134657 0.138724 0.169501 0.171828 0.189160 0.190315 0.194222 0.196395 0.211413 0.225840 0.230515 0.231704 0.265217 0.267282 0.278922 0.290553 0.291227 0.300663 0.315554 0.318155 0.326233 0.332182 0.342581 0.355896 0.365815 0.366298 0.381249 0.389239 0.391551 0.396294 0.419679 0.437100 0.454281 0.459297 0.471709 0.480793 0.487974 0.490532 0.494936 0.520397 0.526719 0.537010 0.542794 0.559960 0.562821 0.572128 0.574755 0.584299 0.588071 0.614641 0.615034 0.621319 0.626535 0.641690 0.645651 0.646360 0.671350 0.674369 0.690136 0.699094 0.727904 0.739756 0.743707 0.755799 0.760123 0.763771 0.768252 0.781798 0.799644 0.817037 0.844946 0.857113 0.865764 0.887836 0.895600 0.918745 0.968423 1.005290 1.013214 1.052146 1.061870 1.069515 1.132048 1.157339 1.161321 1.165363 1.214755 1.245538 1.302984 1.370835 1.460273 1.504705 1.522173 1.614433 1.624495 1.661621 1.666311 1.718501 1.733121 22.229518 22.473621 22.500534 22.530210 22.573689 22.598994 22.685083 22.731130 31.169791 31.183649 31.211321 31.222652 41.382568 41.385356 41.416588 41.421512 41.482989 41.487849 41.507228 41.512399</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116520 29.116520 29.116213 29.116214 29.116099 29.116099 29.116490 29.116490 22.047984 22.047990 22.048052 22.048052 15.954234 15.955706 15.953418 15.956146 15.954273 15.954456 15.954010 15.953391 2.482437 2.483509 2.576026 2.576597 2.822932 2.822963 2.846133 2.846324 1.586332 1.754387 1.777702 1.616327 1.853156 2.479200 2.482352 1.873329 1.419246 2.496287 1.948779 1.821356 1.898008 2.126789 2.350911 1.855516 2.069334 1.771678 2.117802 2.160490 2.269538 2.635745 2.325148 2.130030 1.759071 1.468909 1.502323 1.392528 1.054176 1.616642 1.396732 2.463614 2.410568 1.969072 2.452693 2.299685 2.342915 2.359597 2.267291 2.099383 2.551212 2.567631 2.573645 1.879656 2.104106 2.822812 2.831620 2.780950 2.867037 1.897484 1.449138 2.627403 3.257258 3.259201 2.670017 1.445429 1.595481 1.680982 2.087807 2.171768 2.426234 2.802514 2.599285 1.680742 2.070065 2.060198 2.315986 2.592299 1.473676 3.087343 3.133989 1.392718 2.384190 1.957796 2.670659 2.168556 2.277729 1.763580 2.450064 1.904127 2.424313 1.528557 1.900319 1.638167 2.008196 1.921539 2.352242 2.023980 1.491418 2.059976 1.576138 1.849975 2.476198 2.408206 2.327094 1.777082 2.176548 2.242704 2.461452 2.351942 2.461838 2.301356 2.330961 2.348829 2.331053 2.471909 2.335341 2.656792 2.392436 2.978978 2.817699 2.447464 2.457753 2.171423 2.207884 2.416727 2.320851 2.361766 2.472604 2.303505 2.129720 1.963921 2.418632 2.238147 2.361312 2.356748 2.137765 2.279777 2.326854 2.329387 2.400914 2.428879 2.430234 2.546644 2.565300 2.629908 2.783010 2.759471 2.619214 2.748968 2.811271 3.047637 3.071988 2.902676 3.042393 3.005378 3.159209 3.486557 3.088259 3.405984 2.754541 3.591317 3.469292 3.134483 3.079643 3.094474 4.829557 4.588833 4.970870 4.983238 5.214915 5.270835 5.340085 5.345348 57.413234 57.417709 57.407553 57.407146 57.397950 57.385007 57.399955 57.383564 80.077625 80.076987 80.072317 80.070759 105.852374 105.852038 105.847610 105.847151 105.839857 105.839631 105.837960 105.837141</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.123132338432D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3505.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-18T16:33:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O N N N N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.144527 -0.140215 -0.144527 -0.140216 -0.121468 -0.134827 -0.121467 -0.134828 0.143136 0.157049 0.143136 0.157048 0.496939 0.496937 -0.377670 -0.377666 -0.430326 -0.430326 -0.289549 -0.289547 0.299071 0.299069 0.249777 0.249776 0.292612 0.292609</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="68">-18.85325 -18.85053 -18.85051 -14.25825 -14.25824 -14.25493 -14.25492 -10.05796 -10.05794 -9.98791 -9.98789 -9.97225 -9.97193 -9.96233 -9.96201 -1.16889 -1.16884 -1.15716 -1.15714 -1.01432 -1.01431 -1.00972 -1.00970 -0.86263 -0.84106 -0.80518 -0.73838 -0.73215 -0.67527 -0.67522 -0.63678 -0.61884 -0.57705 -0.57094 -0.54100 -0.53915 -0.53647 -0.53500 -0.52714 -0.51045 -0.50257 -0.49018 -0.48792 -0.48549 -0.48439 -0.48257 -0.47649 -0.45655 -0.44205 -0.43658 -0.42821 -0.39003 -0.38717 -0.36346 -0.32011 -0.32001 -0.31860 -0.31693 -0.31612 -0.30893 -0.30605 -0.29673 -0.29060 -0.28960 -0.28761 -0.28719 -0.27897 -0.27445</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.17855 -0.17779 -0.17241 -0.16815 -0.11711 -0.09445 -0.01777 -0.01518 -0.00965 0.02226 0.04440 0.05066 0.06110 0.06515 0.08254 0.08831 0.09016 0.09298 0.10767 0.11337 0.13466 0.13872 0.16950 0.17183 0.18916 0.19031 0.19422 0.19639 0.21141 0.22584 0.23052 0.23170 0.26522 0.26728 0.27892 0.29055 0.29123 0.30066 0.31555 0.31816 0.32623 0.33218 0.34258 0.35590 0.36582 0.36630 0.38125 0.38924 0.39155 0.39629 0.41968 0.43710 0.45428 0.45930 0.47171 0.48079 0.48797 0.49053 0.49494 0.52040 0.52672 0.53701 0.54279 0.55996 0.56282 0.57213 0.57476 0.58430 0.58807 0.61464 0.61503 0.62132 0.62653 0.64169 0.64565 0.64636 0.67135 0.67437 0.69014 0.69909 0.72790 0.73976 0.74371 0.75580 0.76012 0.76377 0.76825 0.78180 0.79964 0.81704 0.84495 0.85711 0.86576 0.88784 0.89560 0.91874 0.96842 1.00529 1.01321 1.05215 1.06187 1.06952 1.13205 1.15734 1.16132 1.16536 1.21476 1.24554 1.30298 1.37084 1.46027 1.50471 1.52217 1.61443 1.62450 1.66162 1.66631 1.71850 1.73312 22.22952 22.47362 22.50053 22.53021 22.57369 22.59899 22.68508 22.73113 31.16979 31.18365 31.21132 31.22265 41.38257 41.38536 41.41659 41.42151 41.48299 41.48785 41.50723 41.51240</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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.85479 -18.85477 -18.85440 -18.85439 -18.85326 -18.85325 -18.85053 -18.85051 -14.25825 -14.25824 -14.25493 -14.25492 -10.05796 -10.05794 -9.98791 -9.98789 -9.97225 -9.97193 -9.96233 -9.96201 -1.16889 -1.16884 -1.15716 -1.15714 -1.01432 -1.01431 -1.00972 -1.00970 -0.86263 -0.84106 -0.80518 -0.73838 -0.73215 -0.67527 -0.67522 -0.63678 -0.61884 -0.57705 -0.57094 -0.54100 -0.53915 -0.53647 -0.53500 -0.52714 -0.51045 -0.50257 -0.49018 -0.48792 -0.48549 -0.48439 -0.48257 -0.47649 -0.45655 -0.44205 -0.43658 -0.42821 -0.39003 -0.38717 -0.36346 -0.32011 -0.32001 -0.31860 -0.31693 -0.31612 -0.30893 -0.30605 -0.29673 -0.29060 -0.28960 -0.28761 -0.28719 -0.27897 -0.27445 -0.17855 -0.17779 -0.17241 -0.16815 -0.11711 -0.09445 -0.01777 -0.01518 -0.00965 0.02226 0.04440 0.05066 0.06110 0.06515 0.08254 0.08831 0.09016 0.09298 0.10767 0.11337 0.13466 0.13872 0.16950 0.17183 0.18916 0.19031 0.19422 0.19639 0.21141 0.22584 0.23052 0.23170 0.26522 0.26728 0.27892 0.29055 0.29123 0.30066 0.31555 0.31816 0.32623 0.33218 0.34258 0.35590 0.36582 0.36630 0.38125 0.38924 0.39155 0.39629 0.41968 0.43710 0.45428 0.45930 0.47171 0.48079 0.48797 0.49053 0.49494 0.52040 0.52672 0.53701 0.54279 0.55996 0.56282 0.57213 0.57476 0.58430 0.58807 0.61464 0.61503 0.62132 0.62653 0.64169 0.64565 0.64636 0.67135 0.67437 0.69014 0.69909 0.72790 0.73976 0.74371 0.75580 0.76012 0.76377 0.76825 0.78180 0.79964 0.81704 0.84495 0.85711 0.86576 0.88784 0.89560 0.91874 0.96842 1.00529 1.01321 1.05215 1.06187 1.06952 1.13205 1.15734 1.16132 1.16536 1.21476 1.24554 1.30298 1.37084 1.46027 1.50471 1.52217 1.61443 1.62450 1.66162 1.66631 1.71850 1.73312 22.22952 22.47362 22.50053 22.53021 22.57369 22.59899 22.68508 22.73113 31.16979 31.18365 31.21132 31.22265 41.38257 41.38536 41.41659 41.42151 41.48299 41.48785 41.50723 41.51240</array>
                        <matrix cols="212"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  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">1.13280 0.85875 0.99797 0.93103 0.91947 1.20807 1.14604 0.21698 0.38997 0.35956 1.13281 0.85876 0.99828 0.93291 1.01432 1.06681 1.19244 0.33135 0.28204 0.34715 1.13280 0.85875 0.99797 0.93104 0.91986 1.20819 1.14552 0.21729 0.38989 0.35937 1.13281 0.85876 0.99827 0.93290 1.01431 1.06713 1.19215 0.33134 0.28222 0.34701 1.13279 0.85875 0.99888 0.92590 1.21128 1.13024 0.93606 0.36593 0.34711 0.23388 1.13279 0.85875 0.99747 0.92843 1.08193 1.31566 0.88029 0.36461 0.42556 0.17006 1.13279 0.85875 0.99888 0.92592 1.21066 1.13043 0.93650 0.36573 0.34707 0.23410 1.13279 0.85875 0.99746 0.92843 1.08199 1.31562 0.88028 0.36464 0.42557 0.17008 1.15974 0.83057 0.90916 0.58343 0.95866 0.97747 0.95676 0.12674 0.21861 0.14053 1.15974 0.83055 0.91095 0.57652 0.96346 0.97885 0.94952 0.27205 0.17137 0.03805 1.15974 0.83057 0.90917 0.58339 0.95862 0.97757 0.95672 0.12685 0.21854 0.14053 1.15974 0.83055 0.91095 0.57654 0.96346 0.97887 0.94950 0.27205 0.17144 0.03802 1.17434 0.81405 0.75474 0.37554 0.86138 0.81028 0.93814 -0.18660 0.22132 -0.27554 1.17434 0.81405 0.75474 0.37553 0.86136 0.81029 0.93815 -0.18656 0.22133 -0.27549 1.17450 0.81368 0.74727 0.75252 0.90896 0.71633 0.90974 0.07344 0.04494 0.18738 1.17450 0.81368 0.74727 0.75255 0.90894 0.71634 0.90974 0.07340 0.04491 0.18734 1.17439 0.81401 0.75402 0.57563 0.92655 0.75286 0.93226 0.12311 0.23165 0.13235 1.17439 0.81401 0.75403 0.57563 0.92655 0.75286 0.93226 0.12307 0.23164 0.13234 1.17439 0.81395 0.75675 0.57257 0.93119 0.73197 0.94721 0.03098 0.21059 0.12512 1.17439 0.81395 0.75675 0.57254 0.93119 0.73197 0.94720 0.03094 0.21059 0.12508 0.50431 0.18271 0.50431 0.18267 0.51298 0.23845 0.51298 0.23845 0.50728 0.19967 0.50729 0.19969</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 O O N N N N C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.160658 -0.156859 -0.160681 -0.156890 -0.140821 -0.155564 -0.140828 -0.155611 0.138312 0.148922 0.138328 0.148877 0.512348 0.512260 -0.328747 -0.328683 -0.416833 -0.416781 -0.294708 -0.294597 0.312978 0.313026 0.248568 0.248566 0.293050 0.293027</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.51820362e-04 1.93130827e-05 -1.81722035e+00</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">0.0006 0.0000 -4.6189</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6189</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.9553 -131.1404 -108.2775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9957 0.0100 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.8309 -3.0160 19.8469 -0.9957 0.0100 0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0819 0.0186 -25.5575 -0.0361 -0.0118 -21.9525 0.0062 -0.0079 -3.9056 4.1399</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7384.0945 -1186.4352 -639.9520 -76.8623 0.4371 -235.0222 0.0135 0.2777 0.0516 -1567.0263 -1238.2509 -332.4336 -0.0090 0.1195 -65.7751</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">-1127.5711523</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.208E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.371E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.5133479,-2.2423504,14.7556983,-0.740305,0.0074679,0.0021018</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H6N4O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0002518 0.0000193 -1.8172204</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="-4.77900932"
                        y3="1.3354282"
                        z3="-0.42316147">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000056438 -0.000004137 -0.000108262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014002 -0.000079117 -0.000227345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000118803 0.000099346 -0.000011312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015667 0.000094174 -0.000221798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000093276 0.000154859 0.000128780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000127767 0.000046461 0.000492068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005401 -0.000058766 0.000219330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000137201 -0.000048727 0.000501364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000097795 -0.000038767 0.000103518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000056365 0.000144533 -0.000262437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000108596 -0.000246924 -0.000146115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000066232 -0.000157017 -0.000296547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000096022 -0.000104511 0.000032347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000100971 0.000094936 0.000040390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000277634 -0.000072945 -0.000151990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000234019 0.000176734 -0.000078783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000063469 0.000027383 0.000002860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000060286 -0.000025239 0.000001299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010850 0.000025445 -0.000026683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000011846 -0.000022297 -0.000030087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000204271 -0.000035514 -0.000041636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000208159 0.000032384 -0.000039029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002476 0.000017308 0.000054998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002876 -0.000018642 0.000054662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000030493 -0.000002283 0.000004860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000030844 0.000001323 0.000005548</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.89930056"
                        y3="-2.37101622"
                        z3="-0.52777977"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.77805094"
                        y3="-1.33686262"
                        z3="-0.4237701"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.89969123"
                        y3="2.3707907"
                        z3="-0.52931358"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.14340567"
                        y3="1.61436481"
                        z3="1.15021385"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.37292902"
                        y3="-1.46726703"
                        z3="1.5077515"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.14255154"
                        y3="-1.61470965"
                        z3="1.14992061"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.3731377"
                        y3="1.46841613"
                        z3="1.50678274"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.663155"
                        y3="1.03769845"
                        z3="0.13821589"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.44926353"
                        y3="-1.44476688"
                        z3="0.23124996"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.66327059"
                        y3="-1.03737308"
                        z3="0.13880366"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.44939413"
                        y3="1.44514048"
                        z3="0.23029105"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.41008695"
                        y3="-0.08234276"
                        z3="-0.44778208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.41018647"
                        y3="0.08230113"
                        z3="-0.44785003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90916091"
                        y3="-0.17368648"
                        z3="-0.50705116"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.90926082"
                        y3="0.17360684"
                        z3="-0.50720241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.70279976"
                        y3="-0.04322859"
                        z3="-1.67541828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.7028825"
                        y3="0.04241454"
                        z3="-1.67545264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.70218185"
                        y3="-0.0399812"
                        z3="0.78161008"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.70229723"
                        y3="0.04069899"
                        z3="0.78157763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30758699"
                        y3="-0.2476709"
                        z3="-1.52788052"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3076622"
                        y3="0.24695213"
                        z3="-1.52808717"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.24442529"
                        y3="-0.07783305"
                        z3="-2.62720431"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.24449757"
                        y3="0.07642058"
                        z3="-2.62726645"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.2471552"
                        y3="-0.07118995"
                        z3="1.72797867"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.24727912"
                        y3="0.07249344"
                        z3="1.72792131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" 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">280.1075999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000212363</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H6N4O8)]</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">#pfreq=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="-4.77901"
                        y3="1.33543"
                        z3="-0.42316"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.8993"
                        y3="-2.37102"
                        z3="-0.52778"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.77805"
                        y3="-1.33686"
                        z3="-0.42377"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.89969"
                        y3="2.37079"
                        z3="-0.52931"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.14341"
                        y3="1.61437"
                        z3="1.15021"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.37293"
                        y3="-1.46727"
                        z3="1.50775"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.14255"
                        y3="-1.61471"
                        z3="1.14992"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.37314"
                        y3="1.46842"
                        z3="1.50678"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.66316"
                        y3="1.0377"
                        z3="0.13822"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-3.44926"
                        y3="-1.44477"
                        z3="0.23125"/>
                  <atom elementType="N"
                        id="a11"
                        x3="3.66327"
                        y3="-1.03737"
                        z3="0.1388"/>
                  <atom elementType="N"
                        id="a12"
                        x3="3.44939"
                        y3="1.44514"
                        z3="0.23029"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.41009"
                        y3="-0.08234"
                        z3="-0.44778"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.41019"
                        y3="0.0823"
                        z3="-0.44785"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.90916"
                        y3="-0.17369"
                        z3="-0.50705"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.90926"
                        y3="0.17361"
                        z3="-0.5072"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.7028"
                        y3="-0.04323"
                        z3="-1.67542"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.70288"
                        y3="0.04242"
                        z3="-1.67545"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.70218"
                        y3="-0.03998"
                        z3="0.78161"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.7023"
                        y3="0.0407"
                        z3="0.78158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30759"
                        y3="-0.24767"
                        z3="-1.52788"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.30766"
                        y3="0.24695"
                        z3="-1.52809"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.24443"
                        y3="-0.07783"
                        z3="-2.6272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2445"
                        y3="0.07642"
                        z3="-2.62727"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24716"
                        y3="-0.07119"
                        z3="1.72798"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.24728"
                        y3="0.07249"
                        z3="1.72792"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C8H6N4O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.1075999999999</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/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;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-26569.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=000212363-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">000212363</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 16 16 14 14 14 14 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 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 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 0 0 2 2 2 2 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">0.000501 0.000135 0.096364 0.033973</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">-2.568067e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1532.7190992573</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">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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="-4.779009"
                                 y3="1.335428"
                                 z3="-0.423161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.899301"
                                 y3="-2.371016"
                                 z3="-0.52778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.778051"
                                 y3="-1.336863"
                                 z3="-0.42377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.899691"
                                 y3="2.370791"
                                 z3="-0.529314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.143406"
                                 y3="1.614365"
                                 z3="1.150214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.372929"
                                 y3="-1.467267"
                                 z3="1.507751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.142552"
                                 y3="-1.61471"
                                 z3="1.149921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.373138"
                                 y3="1.468416"
                                 z3="1.506783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.663155"
                                 y3="1.037698"
                                 z3="0.138216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.449264"
                                 y3="-1.444767"
                                 z3="0.23125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.663271"
                                 y3="-1.037373"
                                 z3="0.138804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.449394"
                                 y3="1.44514"
                                 z3="0.230291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.410087"
                                 y3="-0.082343"
                                 z3="-0.447782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.410186"
                                 y3="0.082301"
                                 z3="-0.44785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.909161"
                                 y3="-0.173686"
                                 z3="-0.507051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.909261"
                                 y3="0.173607"
                                 z3="-0.507202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.7028"
                                 y3="-0.043229"
                                 z3="-1.675418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.702883"
                                 y3="0.042415"
                                 z3="-1.675453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.702182"
                                 y3="-0.039981"
                                 z3="0.78161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.702297"
                                 y3="0.040699"
                                 z3="0.781578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.307587"
                                 y3="-0.247671"
                                 z3="-1.527881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.307662"
                                 y3="0.246952"
                                 z3="-1.528087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.244425"
                                 y3="-0.077833"
                                 z3="-2.627204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.244498"
                                 y3="0.076421"
                                 z3="-2.627266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.247155"
                                 y3="-0.07119"
                                 z3="1.727979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.247279"
                                 y3="0.072493"
                                 z3="1.727921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N4O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1075999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.810847 0.000000 9.923635 8.739378 0.000000 8.740885 9.127377 3.811739 0.000000 2.286594 4.389795 8.598643 7.279987 0.000000 3.682469 2.288496 8.377724 8.471796 3.110783 0.000000 8.598199 7.278350 2.286604 4.390593 7.066838 6.526965 0.000000 8.378536 8.471662 3.683803 2.288499 6.527924 7.357150 3.112264 0.000000 1.284102 3.481185 8.786827 7.708396 1.275470 2.869618 7.374040 7.181080 0.000000 3.150549 1.279296 8.254054 8.315292 3.208790 1.278979 6.657693 7.527203 2.493399 0.000000 8.787382 7.708141 1.284102 3.481071 7.374654 7.181012 1.275470 2.869586 7.614620 7.124793 0.000000 8.255038 8.315109 3.151613 1.279295 6.658822 7.527158 3.209759 1.278980 7.124805 7.479508 2.493388 0.000000 3.655177 3.382397 6.314068 5.849637 2.904618 3.097559 5.062344 5.394851 2.583447 2.544706 5.195683 5.138827 0.000000 6.314829 5.849428 3.654740 3.382522 5.063223 5.394787 2.904102 3.097594 5.195676 5.138810 2.583452 2.544715 2.825075 0.000000 2.404328 2.410200 7.775162 7.268791 2.449189 2.438823 6.437805 6.798478 1.565991 1.566029 6.660326 6.602688 1.503023 4.327331 0.000000 7.776014 7.268566 2.404341 2.410199 6.438757 6.798413 2.449196 2.438821 6.660321 6.602673 1.565991 1.566025 4.327333 1.503025 5.828777 0.000000 4.481554 4.117437 5.768868 5.322027 4.085140 4.392043 5.023826 5.387462 3.636121 3.625294 4.831387 4.804965 1.417348 2.446915 2.500026 3.802464 0.000000 5.769858 5.321832 4.480637 4.117590 5.024874 5.387409 4.084212 4.392080 4.831384 4.804951 3.636120 3.625303 2.446913 1.417349 3.802463 2.500025 1.408290 0.000000 4.468080 4.167709 5.759149 5.357945 2.971919 3.114051 4.171020 4.405607 3.216008 3.134131 4.523845 4.443548 1.419270 2.447166 2.559156 3.840466 2.457030 2.831635 0.000000 5.759552 5.357751 4.467920 4.167865 4.171540 4.405537 2.971683 3.114111 4.523836 4.443527 3.216017 3.134153 2.447168 1.419271 3.840463 2.559162 2.831637 2.457032 1.406794 0.000000 2.427281 2.420521 8.233040 7.732938 3.265934 3.272116 7.116440 7.535664 2.134123 2.132523 7.210709 7.184258 2.189624 4.851055 1.098322 6.314148 2.616960 4.023655 3.487839 4.636370 0.000000 8.234069 7.732702 2.426938 2.420483 7.117541 7.535593 3.265696 3.272109 7.210696 7.184235 2.134121 2.132519 4.851046 2.189620 6.314138 1.098321 4.023645 2.616950 4.636365 3.487839 6.633715 0.000000 4.398681 4.088354 6.535327 6.071147 4.553960 4.853752 5.989510 6.387693 3.839559 3.860127 5.714630 5.702338 2.185714 3.438341 2.697329 4.670197 1.095651 2.170783 3.451880 3.927285 2.343927 4.694150 0.000000 6.536499 6.070952 4.397586 4.088470 5.990687 6.387642 4.552985 4.853774 5.714631 5.702327 3.839550 3.860128 3.438339 2.185713 4.670198 2.697323 2.170783 1.095651 3.927283 3.451880 4.694162 2.343911 2.493698 0.000000 4.368063 4.172712 6.521891 6.127697 2.602052 2.552733 4.688937 4.875082 3.097424 2.996030 5.250835 5.157509 2.181882 3.437914 2.787136 4.725648 3.446769 3.924144 1.092513 2.169921 3.857091 5.607989 4.355189 5.019789 0.000000 6.522140 6.127496 4.368342 4.172838 4.689267 4.875003 2.602460 2.552798 5.250823 5.157482 3.097436 2.996058 3.437914 2.181883 4.725643 2.787146 3.924145 3.446770 2.169920 1.092511 5.607990 3.857098 5.019791 4.355190 2.498569 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H6N4O8</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="-4.69491"
                                 y3="-1.606189"
                                 z3="0.460251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.028301"
                                 y3="2.144444"
                                 z3="0.56487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.693947"
                                 y3="1.607515"
                                 z3="0.46086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.028754"
                                 y3="-2.144248"
                                 z3="0.566404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.046047"
                                 y3="-1.791267"
                                 z3="-1.113124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.451178"
                                 y3="1.272229"
                                 z3="-1.470661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.04525"
                                 y3="1.791511"
                                 z3="-1.112831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.451528"
                                 y3="-1.273416"
                                 z3="-1.469693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.597879"
                                 y3="-1.245222"
                                 z3="-0.101126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-3.526103"
                                 y3="1.245406"
                                 z3="-0.19416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="3.59809"
                                 y3="1.244852"
                                 z3="-0.101714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="3.52633"
                                 y3="-1.245823"
                                 z3="-0.193201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.41245"
                                 y3="0.001657"
                                 z3="0.484872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.412623"
                                 y3="-0.001661"
                                 z3="0.48494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.914294"
                                 y3="0.007243"
                                 z3="0.544141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.914465"
                                 y3="-0.007211"
                                 z3="0.544292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.704084"
                                 y3="0.002998"
                                 z3="1.712508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.704196"
                                 y3="-0.002232"
                                 z3="1.712543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.703281"
                                 y3="-0.00021"
                                 z3="-0.74452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.703513"
                                 y3="-0.000552"
                                 z3="-0.744488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.316295"
                                 y3="0.058355"
                                 z3="1.564971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.316405"
                                 y3="-0.057684"
                                 z3="1.565177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.246801"
                                 y3="0.006615"
                                 z3="2.664294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.246869"
                                 y3="-0.005253"
                                 z3="2.664356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.249147"
                                 y3="-0.000173"
                                 z3="-1.690889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.249421"
                                 y3="-0.001172"
                                 z3="-1.690831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C8H6N4O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.1075999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H6N4O8/c13-9(14)7(10(15)16)5-1-2-6(4-3-5)8(11(17)18)12(19)20/h1-4,7-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16,17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1,15.1,16.1,17.1,18.1,19.1,20.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3CCC3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;;s9s10s13;s11s12s14;s13;s14s17;s13;s14s19;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7023638 0.1596688 0.1491791</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= 7428 LenP2D= 24518.</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= 6.39D-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= 204 204 204 204 204 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">-1126.63442227969</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1126.85513672852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220714448823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.28884583130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.433709102778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1124.80922454770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.479621283592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.30125701545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.492032467744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.49717489386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195917878414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.39830555324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.098869340621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.45721095185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058905398614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.56000460452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102793652670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57060208049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010597475965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57120606618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000603985693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57124348276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037416574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57124732867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003845915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115453003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092798642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57114954463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004985396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115492938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005384746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115499846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115503291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115515160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115515322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115515320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115515329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1127.57115515331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1127.57115515</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.123132295381e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.707686628871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.924264079080e+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=259734057.</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= 1.25D-14 1.23D-09 XBig12= 5.75D+02 1.02D+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= 1.25D-14 1.23D-09 XBig12= 1.23D+03 6.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.25D-14 1.23D-09 XBig12= 4.65D+00 2.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.25D-14 1.23D-09 XBig12= 7.91D-03 1.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.25D-14 1.23D-09 XBig12= 4.99D-06 2.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.25D-14 1.23D-09 XBig12= 3.99D-10 1.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.25D-14 1.23D-09 XBig12= 6.40D-14 1.99D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.25D-14 1.23D-09 XBig12= 1.38D-16 1.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 418 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 156.80 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">213.728 -4.785 116.095 0.014 0.016 140.570</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">418.243 -29.772 228.907 0.025 0.100 466.150</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">PT1641.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-18T16:40:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.85479 -18.85477 -18.85440 -18.85439 -18.85326 -18.85326 -18.85052 -18.85051 -14.25826 -14.25824 -14.25493 -14.25492 -10.05795 -10.05794 -9.98792 -9.98789 -9.97225 -9.97193 -9.96233 -9.96201 -1.16889 -1.16884 -1.15716 -1.15714 -1.01433 -1.01431 -1.00972 -1.00970 -0.86263 -0.84106 -0.80518 -0.73838 -0.73215 -0.67527 -0.67522 -0.63678 -0.61884 -0.57705 -0.57094 -0.54100 -0.53915 -0.53648 -0.53500 -0.52714 -0.51045 -0.50257 -0.49018 -0.48792 -0.48550 -0.48439 -0.48257 -0.47649 -0.45655 -0.44205 -0.43658 -0.42821 -0.39003 -0.38717 -0.36346 -0.32011 -0.32001 -0.31860 -0.31693 -0.31613 -0.30893 -0.30606 -0.29673 -0.29060 -0.28960 -0.28761 -0.28719 -0.27897 -0.27445</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.17856 -0.17779 -0.17241 -0.16815 -0.11711 -0.09445 -0.01777 -0.01518 -0.00966 0.02227 0.04440 0.05066 0.06109 0.06515 0.08253 0.08830 0.09016 0.09298 0.10767 0.11336 0.13465 0.13872 0.16949 0.17183 0.18915 0.19032 0.19418 0.19638 0.21139 0.22583 0.23047 0.23169 0.26520 0.26729 0.27895 0.29054 0.29123 0.30064 0.31555 0.31816 0.32622 0.33218 0.34259 0.35590 0.36581 0.36629 0.38123 0.38924 0.39154 0.39629 0.41968 0.43710 0.45428 0.45929 0.47171 0.48078 0.48797 0.49053 0.49494 0.52040 0.52671 0.53701 0.54280 0.55997 0.56282 0.57213 0.57475 0.58429 0.58808 0.61464 0.61504 0.62133 0.62653 0.64168 0.64565 0.64635 0.67136 0.67435 0.69012 0.69910 0.72788 0.73976 0.74370 0.75579 0.76012 0.76378 0.76824 0.78180 0.79965 0.81706 0.84496 0.85712 0.86577 0.88783 0.89561 0.91874 0.96843 1.00528 1.01323 1.05217 1.06188 1.06953 1.13204 1.15734 1.16132 1.16535 1.21477 1.24552 1.30299 1.37084 1.46029 1.50470 1.52218 1.61443 1.62450 1.66163 1.66632 1.71850 1.73312 22.22952 22.47362 22.50053 22.53021 22.57369 22.59899 22.68508 22.73113 31.16979 31.18365 31.21132 31.22265 41.38257 41.38535 41.41659 41.42151 41.48299 41.48785 41.50723 41.51240</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 O O N N N N C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.160645 -0.156853 -0.160667 -0.156884 -0.140819 -0.155548 -0.140826 -0.155596 0.138286 0.148899 0.138301 0.148853 0.512315 0.512227 -0.328631 -0.328565 -0.416805 -0.416753 -0.294771 -0.294660 0.312945 0.312992 0.248585 0.248583 0.293030 0.293007</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 O O N N N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.160645 -0.156853 -0.160667 -0.156884 -0.140819 -0.155548 -0.140826 -0.155596 0.138286 0.148899 0.138301 0.148853 0.512315 0.512227 -0.015687 -0.015573 -0.168220 -0.168169 -0.001741 -0.001653</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.52643587e-04 -2.49252091e-06 1.81718559e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.13728096e+02 -4.78493631e+00 1.16095032e+02 1.40361874e-02 1.57362070e-02 1.40570492e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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