<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.71268"
                        y3="1.30292"
                        z3="1.5925"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.72812"
                        y3="-2.28724"
                        z3="-1.28501"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.56932"
                        y3="-1.30961"
                        z3="-0.28412"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.87272"
                        y3="-2.25624"
                        z3="0.6697"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.03324"
                        y3="-0.54107"
                        z3="0.2141"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.41299"
                        y3="-1.32207"
                        z3="0.10111"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.86026"
                        y3="0.34695"
                        z3="0.28395"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83765"
                        y3="-0.83233"
                        z3="-0.64658"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.86802"
                        y3="1.17703"
                        z3="0.61437"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.51028"
                        y3="1.08235"
                        z3="0.10676"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.26277"
                        y3="0.49667"
                        z3="0.81923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.26562"
                        y3="-1.3648"
                        z3="-0.6701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.28113"
                        y3="-0.06313"
                        z3="0.34062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.06371"
                        y3="2.16691"
                        z3="-0.59931"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.59577"
                        y3="-0.10765"
                        z3="-0.14387"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.37436"
                        y3="2.10268"
                        z3="-1.07812"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.15356"
                        y3="0.96454"
                        z3="-0.85328"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.50433"
                        y3="-0.55636"
                        z3="-1.66944"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.13505"
                        y3="-1.62538"
                        z3="-0.31271"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.05138"
                        y3="2.01225"
                        z3="1.30855"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.02499"
                        y3="-0.68101"
                        z3="0.39436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.87677"
                        y3="-0.91301"
                        z3="0.90186"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.46291"
                        y3="3.06193"
                        z3="-0.77646"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.79549"
                        y3="2.9463"
                        z3="-1.62861"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.18462"
                        y3="0.90237"
                        z3="-1.21939"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C11H8N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/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-15178.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=000276786.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">000276786</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 5 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 6 6 11 12 21 15 8 9 11 12 18 19 10 20 13 14 15 22 16 23 17 17 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2043 1.2012 1.2189 1.2198 1.4271 1.4316 1.0177 1.4841 1.5024 1.3352 1.5086 1.5242 1.1106 1.1109 1.4719 1.1014 1.4004 1.4075 1.4018 1.0958 1.3969 1.0924 1.4014 1.3975 1.0918 1.0959</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">11 11 12 3 3 4 8 8 9 7 7 7 12 12 18 7 7 10 9 9 13 1 1 5 2 2 5 10 10 15 10 10 16 6 6 13 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">12 21 21 4 15 15 9 11 11 12 18 19 18 19 19 10 20 20 13 14 14 5 7 7 5 8 8 15 22 22 16 23 23 13 17 17 17 24 24 16 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">113.0041 123.4361 123.5598 125.1238 117.5068 117.3691 129.057 108.1588 122.7762 105.6454 112.3272 112.5654 110.7181 110.352 105.3289 124.79 120.245 114.9634 120.6965 119.4489 119.8441 123.8741 129.9076 106.2175 123.4748 129.5599 106.9653 118.9796 121.1197 119.8974 120.3613 119.7629 119.8754 119.0351 119.3683 121.5966 120.3615 119.9473 119.6909 118.8549 120.0119 121.1332</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">12 12 21 21 11 11 21 21 3 3 4 4 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 18 18 19 19 7 7 20 20 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 6 6 13 13 14 14 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">11 11 11 11 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">1 7 1 7 2 8 2 8 13 17 13 17 12 18 19 12 18 19 10 20 10 20 1 5 1 5 2 5 2 5 2 5 13 14 13 14 15 22 15 22 16 23 16 23 6 17 6 17 17 24 17 24 16 25 16 25 15 25 15 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.8294 0.1432 -0.2677 -179.9539 -179.4827 0.4602 0.6146 -179.4425 -177.0589 3.0102 3.1252 -176.8057 -178.0221 -57.2134 61.4812 0.9575 121.7662 -119.5393 -0.3704 179.1387 -179.2171 0.292 179.6391 -0.7005 -1.3033 178.3571 179.0734 -0.8648 57.2222 -122.716 -58.9939 121.0679 -60.3441 120.8373 120.1236 -58.6949 -179.1515 0.1872 -0.3376 179.0011 179.3706 -0.852 0.5418 -179.6808 -179.8878 0.0415 0.7653 -179.3055 -0.4452 179.7447 179.7776 -0.0325 179.985 -0.1374 0.0559 179.9336 0.1459 -179.7303 179.9565 0.0803</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">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6208 LenP2D= 20964.</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= 186 RedAO= T EigKep= 7.10D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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="69">0.00266 0.00578 0.00699 0.00968 0.01300 0.01323 0.01634 0.01781 0.01986 0.02047 0.02066 0.02073 0.02097 0.02117 0.02126 0.02204 0.02616 0.03217 0.03872 0.04751 0.06807 0.06926 0.08880 0.10334 0.15661 0.15954 0.16000 0.16001 0.16026 0.16065 0.21702 0.22260 0.22830 0.23446 0.23686 0.24119 0.24271 0.24934 0.24998 0.25011 0.25146 0.26727 0.28683 0.29629 0.30861 0.31402 0.32350 0.32529 0.33104 0.33560 0.34165 0.34510 0.34542 0.34603 0.37563 0.39497 0.40465 0.41607 0.42469 0.44848 0.45088 0.45626 0.45791 0.46438 0.59416 0.67626 0.95684 0.98935 1.03388</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11655879D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057527 0.00000013</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000010</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">2.37393 2.36311 2.43637 2.43919 2.68041 2.66510 1.93265 2.81650 2.86566 2.58356 2.83875 2.90956 2.09021 2.09041 2.77353 2.08040 2.68871 2.69972 2.65712 2.06027 2.66353 2.07158 2.66758 2.66568 2.06778 2.06514 1.99519 2.14215 2.14584 2.16807 2.05682 2.05829 2.31144 1.88777 2.08397 1.82766 1.98396 1.98433 1.90058 1.89854 1.86636 2.27099 1.99641 2.01579 2.16608 2.05855 2.05856 2.18384 2.24817 1.85118 2.18970 2.23051 1.86298 2.08283 2.13954 2.06081 2.12274 2.07312 2.08733 2.06464 2.07290 2.14564 2.10043 2.09281 2.08995 2.05618 2.09103 2.13598 3.14112 0.00005 0.00103 -3.14004 -3.14037 0.00165 -0.00029 -3.14145 3.13972 -0.00204 -0.00183 3.13960 -3.13604 -1.06375 1.07713 0.00266 2.07495 -2.06735 -0.00088 3.13869 -3.13932 0.00025 3.14038 -0.00177 -0.00366 3.13737 3.13944 -0.00260 1.01160 -2.13044 -1.01654 2.12462 -0.01258 3.12978 3.13105 -0.00978 -3.14129 -0.00107 -0.00046 3.13976 -3.14127 -0.00012 0.00104 -3.14100 3.14116 -0.00026 0.00088 -3.14054 -0.00089 3.14113 3.14114 -0.00002 -3.14099 0.00002 0.00042 3.14144 0.00015 -3.14085 3.14131 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">-0.00007 -0.00010 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00014 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">-0.00005 -0.00007 -0.00003 -0.00003 0.00003 0.00006 0.00000 -0.00023 -0.00004 -0.00006 0.00003 -0.00003 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00006 0.00000 0.00002 -0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00005 -0.00001 -0.00004 0.00006 -0.00007 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00015 -0.00010 0.00005 -0.00030 -0.00009 -0.00019 0.00002 0.00007 0.00006 -0.00022 -0.00024 0.00033 0.00039 0.00037 0.00010 0.00017 0.00015 -0.00008 -0.00011 0.00017 0.00014 0.00000 -0.00015 -0.00019 -0.00035 0.00020 -0.00001 0.00018 -0.00004 0.00015 -0.00007 -0.00028 -0.00026 -0.00025 -0.00023 -0.00008 -0.00010 -0.00010 -0.00013 0.00012 0.00007 0.00014 0.00009 -0.00003 -0.00002 0.00000 0.00001 -0.00006 -0.00010 -0.00002 -0.00005 0.00011 0.00005 0.00009 0.00003 -0.00005 0.00001 -0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">-0.00003 -0.00006 0.00008 0.00008 0.00004 0.00002 -0.00002 -0.00038 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00008 -0.00006 0.00001 -0.00001 0.00010 -0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00030 0.00013 0.00017 0.00013 -0.00006 -0.00008 0.00008 -0.00020 0.00015 -0.00007 0.00003 0.00001 0.00012 0.00000 -0.00012 0.00009 -0.00010 0.00001 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00006 0.00013 -0.00005 -0.00008 -0.00004 0.00002 0.00002 0.00017 0.00008 -0.00025 0.00000 -0.00002 0.00002 0.00015 -0.00013 -0.00002 -0.00003 -0.00008 -0.00009 -0.00013 0.00005 -0.00004 0.00011 0.00002 -0.00025 -0.00028 0.00026 0.00024 -0.00010 -0.00024 -0.00027 -0.00018 -0.00032 -0.00034 -0.00015 -0.00012 -0.00007 -0.00004 0.00011 0.00016 0.00005 0.00010 0.00004 0.00013 0.00026 0.00036 0.00028 0.00037 0.00003 -0.00018 0.00000 -0.00021 -0.00017 -0.00035 0.00004 -0.00014 0.00013 0.00031 -0.00006 0.00012 -0.00003 0.00000 0.00014 0.00017 0.00005 0.00006 -0.00013 -0.00013 0.00001 0.00011 -0.00002 0.00009 -0.00001 -0.00011 -0.00002 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">-0.00009 -0.00013 0.00005 0.00005 0.00007 0.00008 -0.00002 -0.00061 -0.00003 -0.00003 0.00004 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00009 -0.00005 0.00002 -0.00001 0.00012 -0.00010 -0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00027 0.00013 0.00014 0.00015 -0.00005 -0.00010 0.00010 -0.00021 0.00011 -0.00002 0.00000 0.00003 0.00018 -0.00002 -0.00016 0.00015 -0.00017 0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00005 0.00013 -0.00006 -0.00008 -0.00004 0.00003 0.00001 0.00018 0.00010 -0.00028 -0.00002 0.00000 0.00001 0.00019 -0.00015 -0.00004 -0.00003 0.00008 -0.00019 -0.00008 -0.00025 -0.00012 -0.00009 0.00004 -0.00018 -0.00021 0.00004 0.00000 0.00023 0.00015 0.00010 -0.00007 -0.00015 -0.00020 -0.00023 -0.00023 0.00010 0.00010 0.00012 0.00001 -0.00014 -0.00025 0.00024 0.00012 0.00045 0.00032 0.00043 0.00030 -0.00025 -0.00044 -0.00025 -0.00044 -0.00025 -0.00045 -0.00006 -0.00026 0.00025 0.00039 0.00008 0.00021 -0.00006 -0.00002 0.00014 0.00018 -0.00002 -0.00004 -0.00015 -0.00018 0.00012 0.00016 0.00008 0.00012 -0.00006 -0.00010 -0.00003 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">2.37384 2.36298 2.43642 2.43923 2.68047 2.66518 1.93263 2.81589 2.86563 2.58353 2.83878 2.90951 2.09025 2.09040 2.77354 2.08040 2.68870 2.69970 2.65720 2.06022 2.66355 2.07157 2.66771 2.66558 2.06777 2.06514 1.99518 2.14211 2.14589 2.16780 2.05695 2.05843 2.31159 1.88771 2.08387 1.82776 1.98375 1.98444 1.90055 1.89854 1.86639 2.27116 1.99639 2.01563 2.16623 2.05838 2.05857 2.18381 2.24818 1.85120 2.18975 2.23051 1.86293 2.08296 2.13949 2.06074 2.12270 2.07315 2.08734 2.06482 2.07300 2.14536 2.10041 2.09281 2.08996 2.05636 2.09088 2.13594 3.14109 0.00013 0.00084 -3.14012 -3.14062 0.00152 -0.00037 -3.14142 3.13954 -0.00225 -0.00179 3.13960 -3.13581 -1.06360 1.07724 0.00259 2.07480 -2.06755 -0.00111 3.13846 -3.13922 0.00035 3.14049 -0.00177 -0.00380 3.13712 3.13968 -0.00248 1.01204 -2.13012 -1.01611 2.12492 -0.01283 3.12934 3.13080 -0.01022 -3.14153 -0.00152 -0.00052 3.13949 -3.14102 0.00027 0.00111 -3.14078 3.14110 -0.00028 0.00102 -3.14036 -0.00091 3.14109 3.14099 -0.00020 -3.14088 0.00018 0.00050 3.14156 0.00009 -3.14095 3.14128 0.00024</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">0.000136 0.000022 0.001906 0.000575</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">-1.197400e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 5 5 6 7 7 7 8 8 8 9 9 10 10 13 13 14 14 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">11 12 6 6 11 12 21 15 8 9 11 12 18 19 10 20 13 14 15 22 16 23 17 17 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.2562 1.2505 1.2893 1.2908 1.4184 1.4103 1.0227 1.4904 1.5164 1.3672 1.5022 1.5397 1.1061 1.1062 1.4677 1.1009 1.4228 1.4286 1.4061 1.0902 1.4095 1.0962 1.4116 1.4106 1.0942 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">11 11 12 3 3 4 8 8 9 7 7 7 12 12 18 7 7 10 9 9 13 1 1 5 2 2 5 10 10 15 10 10 16 6 6 13 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">12 21 21 4 15 15 9 11 11 12 18 19 18 19 19 10 20 20 13 14 14 5 7 7 5 8 8 15 22 22 16 23 23 13 17 17 17 24 24 16 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">114.3162 122.7364 122.9474 124.2211 117.8473 117.9316 132.4359 108.161 119.403 104.7169 113.6726 113.6938 108.8951 108.7786 106.9347 130.118 114.3858 115.4961 124.107 117.9462 117.9468 125.1246 128.8106 106.0648 125.4603 127.7989 106.7408 119.3372 122.5869 118.0759 121.6238 118.7808 119.5954 118.2953 118.7684 122.9363 120.3455 119.9093 119.7452 117.8104 119.807 122.3827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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">12 12 21 21 11 11 21 21 3 3 4 4 9 9 9 11 11 11 8 8 11 11 8 8 9 9 7 7 18 18 19 19 7 7 20 20 9 9 14 14 9 9 13 13 10 10 22 22 10 10 23 23 6 6 13 13 14 14 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">11 11 11 11 12 12 12 12 15 15 15 15 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">1 7 1 7 2 8 2 8 13 17 13 17 12 18 19 12 18 19 10 20 10 20 1 5 1 5 2 5 2 5 2 5 13 14 13 14 15 22 15 22 16 23 16 23 6 17 6 17 17 24 17 24 16 25 16 25 15 25 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.9727 0.0031 0.0588 -179.9108 -179.9301 0.0944 -0.0165 -179.9919 179.8927 -0.1168 -0.1046 179.8859 -179.6819 -60.9485 61.7153 0.1525 118.8859 -118.4503 -0.0506 179.8338 -179.87 0.0145 179.9304 -0.1015 -0.2099 179.7582 179.8764 -0.1489 57.9602 -122.065 -58.2432 121.7315 -0.7207 179.3231 179.3958 -0.5604 -179.9825 -0.0614 -0.0263 179.8948 -179.9816 -0.0069 0.0594 -179.9658 179.975 -0.0151 0.0503 -179.9398 -0.0512 179.9737 179.9743 -0.0009 -179.9657 0.0012 0.0243 179.9912 0.0088 -179.9572 179.984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.712676"
                                 y3="1.30292"
                                 z3="1.592497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.728116"
                                 y3="-2.287245"
                                 z3="-1.285014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.56932"
                                 y3="-1.309611"
                                 z3="-0.284115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.87272"
                                 y3="-2.256236"
                                 z3="0.669701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.033243"
                                 y3="-0.541067"
                                 z3="0.214097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.412989"
                                 y3="-1.322065"
                                 z3="0.101111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.860259"
                                 y3="0.346948"
                                 z3="0.283945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.837654"
                                 y3="-0.832328"
                                 z3="-0.646581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.868023"
                                 y3="1.177026"
                                 z3="0.614368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.510282"
                                 y3="1.082353"
                                 z3="0.106755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.262771"
                                 y3="0.496666"
                                 z3="0.819234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.265625"
                                 y3="-1.364803"
                                 z3="-0.670103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.281126"
                                 y3="-0.063131"
                                 z3="0.340622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.063705"
                                 y3="2.166908"
                                 z3="-0.599312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.595767"
                                 y3="-0.107651"
                                 z3="-0.143867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.374362"
                                 y3="2.10268"
                                 z3="-1.078116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.153563"
                                 y3="0.964543"
                                 z3="-0.853281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.504326"
                                 y3="-0.556355"
                                 z3="-1.669438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.135045"
                                 y3="-1.625384"
                                 z3="-0.312711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.051383"
                                 y3="2.01225"
                                 z3="1.308553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.02499"
                                 y3="-0.681006"
                                 z3="0.39436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.876772"
                                 y3="-0.913012"
                                 z3="0.90186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.462906"
                                 y3="3.061927"
                                 z3="-0.776463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.795486"
                                 y3="2.9463"
                                 z3="-1.628613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.184616"
                                 y3="0.902372"
                                 z3="-1.219389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.601043 0.000000 8.884731 8.414571 0.000000 7.542320 6.884251 2.164328 0.000000 2.324444 2.321546 8.651183 7.130337 0.000000 7.738855 7.338140 1.218875 1.219779 7.487930 0.000000 2.461227 3.590194 6.663810 5.415391 2.348469 5.534092 0.000000 3.617798 2.469459 6.434943 5.093892 2.376176 5.326175 1.502359 0.000000 3.010753 4.877392 6.046101 5.077746 3.623628 4.983568 1.335193 2.562749 0.000000 4.482126 5.590638 4.727585 4.128462 4.826037 3.769213 2.488309 3.121910 1.471855 0.000000 1.204324 3.520592 8.113055 6.726446 1.427133 6.956239 1.508638 2.438401 2.497935 3.884145 0.000000 3.526466 1.201213 7.844641 6.345787 1.431638 6.723130 2.411504 1.524199 3.722802 4.566131 2.383946 0.000000 5.326476 5.716807 3.571586 2.729684 5.337317 2.487392 3.168545 3.360509 2.496351 1.400367 4.603199 4.836203 0.000000 5.325816 6.578086 4.947208 4.944404 5.828691 4.264113 3.555554 4.173192 2.486857 1.407504 4.849781 5.587584 2.429778 0.000000 6.693364 6.785598 2.315014 2.314090 6.652801 1.484139 4.499539 4.520299 3.771360 2.414160 5.967850 6.017746 1.401782 2.779975 0.000000 6.695059 7.520272 4.134248 4.722645 7.051001 3.768050 4.782240 5.151851 3.772850 2.433060 6.160884 6.633202 2.810466 1.396854 2.409856 0.000000 7.296682 7.623518 2.738630 3.573761 7.419996 2.491333 5.178138 5.308834 4.286292 2.814691 6.647222 6.831206 2.446945 2.424394 1.401429 1.397520 0.000000 4.355908 2.844117 6.275005 5.245922 3.153309 5.282153 2.181364 1.110633 2.936879 3.146247 3.224046 2.180466 3.470209 3.893085 4.397666 4.739657 4.967411 0.000000 4.341539 2.847358 5.713170 4.174361 3.138920 4.576884 2.184497 1.110885 2.963828 3.196075 3.211170 2.176006 2.950485 4.392963 4.031250 5.176895 5.039057 1.766324 0.000000 2.768800 5.690092 6.720391 5.833240 4.075384 5.701420 2.115971 3.540112 1.101414 2.178950 2.725191 4.496936 3.268745 2.852624 4.461525 4.176134 4.842808 3.958702 3.983450 0.000000 2.663393 2.661237 9.638789 8.057977 1.017664 8.467375 3.329325 3.356422 4.558625 5.816476 2.161676 2.167031 6.336541 6.794866 7.661225 8.041611 8.435234 4.082876 4.064907 4.886607 0.000000 5.142992 5.279766 3.898556 2.417014 4.971882 2.690896 3.075818 3.126066 2.737740 2.178988 4.373767 4.453609 1.095805 3.431380 2.167278 3.906082 3.433586 3.522557 2.455619 3.527086 5.928084 0.000000 5.112882 6.814465 6.017922 6.015102 5.846207 5.356539 3.727287 4.524894 2.694185 2.168186 4.796612 5.788713 3.418092 1.092429 3.872402 2.159818 3.412412 4.214187 4.973872 2.782478 6.745174 4.334535 0.000000 7.445295 8.370510 4.802805 5.688110 7.885991 4.646740 5.664845 6.058746 4.645707 3.421689 6.978190 7.499428 3.902287 2.160087 3.401614 1.091827 2.157943 5.546047 6.170978 4.929279 8.854920 4.997904 2.486053 0.000000 8.392518 8.531664 2.432201 3.907242 8.465908 2.699490 6.253721 6.293253 5.382124 3.910471 7.732021 7.806913 3.434543 3.423979 2.168256 2.176630 1.095888 5.890203 5.959061 5.919291 9.483044 4.328643 4.325620 2.504953 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8511185 0.2358814 0.2041535</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.702990 0.000000 9.073688 8.485900 0.000000 7.782823 6.364984 2.280369 0.000000 2.374951 2.366221 8.761385 6.993158 0.000000 7.887728 7.217053 1.289274 1.290761 7.481166 0.000000 2.490020 3.642710 6.743144 5.305677 2.334042 5.508040 0.000000 3.672203 2.508872 6.458147 4.625093 2.368650 5.169945 1.516442 0.000000 2.968341 4.977442 6.166904 5.165374 3.620386 5.040484 1.367160 2.639431 0.000000 4.429486 5.840627 4.823464 4.185939 4.904671 3.796104 2.570829 3.336130 1.467691 0.000000 1.256229 3.569155 8.245185 6.761785 1.418411 7.009059 1.502201 2.444639 2.478368 3.900639 0.000000 3.571734 1.250502 7.929799 5.972619 1.410312 6.641142 2.420020 1.539675 3.774954 4.753840 2.376613 0.000000 5.431141 5.672174 3.642549 2.763275 5.330525 2.487007 3.149284 3.253076 2.553507 1.422803 4.640806 4.791533 0.000000 5.168331 7.234289 5.008923 5.004814 6.099457 4.271893 3.799182 4.741969 2.482014 1.428632 4.930622 6.109873 2.443477 0.000000 6.762472 6.935131 2.383021 2.385309 6.733233 1.490426 4.547724 4.598604 3.817190 2.441682 6.030919 6.136385 1.406085 2.781480 0.000000 6.570521 8.260168 4.183112 4.801570 7.363847 3.780381 5.032711 5.753231 3.793090 2.477757 6.269543 7.215276 2.835045 1.409481 2.416723 0.000000 7.283367 8.147506 2.773752 3.653935 7.656716 2.497831 5.356853 5.713273 4.336941 2.871232 6.757065 7.245349 2.475504 2.446516 1.411624 1.410616 0.000000 4.398647 2.841267 6.018575 4.133434 3.119065 4.749770 2.206798 1.106090 3.060007 3.453670 3.218614 2.167265 3.106697 4.845386 4.333091 5.711759 5.518375 0.000000 4.395605 2.840982 6.021909 4.124040 3.115743 4.749841 2.207138 1.106197 3.064308 3.461966 3.215896 2.165830 3.109038 4.858992 4.338715 5.726401 5.529750 1.777612 0.000000 2.559060 5.681638 7.004532 6.195172 3.939404 5.954438 2.079415 3.549086 1.100902 2.181085 2.577433 4.436504 3.495812 2.624868 4.622436 4.033673 4.874781 4.031528 4.035175 0.000000 2.699430 2.696769 9.777260 7.974192 1.022713 8.494937 3.317545 3.354025 4.547486 5.883370 2.150989 2.145650 6.351843 7.027902 7.755207 8.324358 8.663236 4.048267 4.044811 4.726328 0.000000 5.406642 4.793456 3.929683 2.380523 4.832555 2.648962 2.942425 2.545788 2.848465 2.209955 4.423002 4.057631 1.090248 3.454710 2.146784 3.923828 3.438997 2.300215 2.289583 3.923652 5.847656 0.000000 4.845866 7.634094 6.081650 6.077201 6.186205 5.368125 4.029241 5.222998 2.665474 2.179623 4.881048 6.439975 3.435034 1.096233 3.877711 2.171301 3.435959 5.440258 5.455280 2.332999 7.030510 4.368118 0.000000 7.254838 9.294362 4.848522 5.775671 8.270056 4.666168 5.959252 6.785691 4.654855 3.464064 7.097260 8.217380 3.929228 2.173019 3.414234 1.094222 2.172276 6.764627 6.781332 4.696645 9.200797 5.018029 2.496495 0.000000 8.374984 9.092432 2.431214 3.977270 8.716104 2.696046 6.431047 6.705872 5.429685 3.963565 7.843956 8.244628 3.453210 3.451032 2.172693 2.198939 1.092825 6.450832 6.462353 5.950550 9.727578 4.316049 4.357363 2.538939 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8191859 0.2432012 0.1877537</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= 180 180 180 181 181 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6166 LenP2D= 20782.</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= 186 RedAO= T EigKep= 6.07D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-832.822035588733</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.148971849460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.673063739274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-830.971221708635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.177750140824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.016599761374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.045378052739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.214585402321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197985640946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.169339751833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045245650488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.246875704521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077535952688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.262722374026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015846669505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.262989457206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000267083180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263101265067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111807861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263108784764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007519697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263015572157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093212607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263014501111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001071046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263016057079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001555968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263015993925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263016070132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263016086541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263016086820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263016086857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.263016086881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-833.263016087</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.306175597321e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.139904856710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.379747092226e+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=154626264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124620 IEndB=      124620 NGot=   402653184 MDV=   251296429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296429 LenY=   251261392</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=  17391 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">5.41055100e-02 1.65003801e+00 -5.37121087e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023285982 0.054065390 0.049929575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023640874 -0.059642120 -0.041314177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.091311179 0.002638843 -0.031250459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044107825 -0.072824656 0.045207401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021626223 0.000786163 -0.005236887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038682441 0.057718514 -0.011381474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022166594 -0.012082631 0.001030960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013307156 -0.004080978 -0.006525574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012588038 0.018930422 0.010217569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006098237 0.001391473 0.001402908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015870043 -0.048105949 -0.043075591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009155885 0.053797429 0.040570902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001059552 -0.011920778 0.002370611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002791550 0.008129100 -0.000046135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005517578 0.007469076 -0.001259129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004470718 0.008078827 -0.005636341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014406380 -0.004018320 -0.003632916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002767767 -0.001792402 0.001703536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813209 0.000331386 -0.001624659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005796570 -0.000905767 -0.001746286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003714255 -0.000601086 0.000421493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808499 0.001018726 -0.000356876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001650674 0.001408339 0.000116832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000800420 0.001267199 -0.001052705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001370536 -0.001056199 0.001167426</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.091311179</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025087462</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">-833.291908022389</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966285219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058262830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291965281648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001003570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966771872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001490224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966725717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966868821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966880870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966881283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966881356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291966881386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-833.291966881</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.295763416921e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.108832198356e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.364871443960e+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=154626264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124620 IEndB=      124620 NGot=   402653184 MDV=   251296429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296429 LenY=   251261392</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=  17391 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="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.817191 -18.816996 -18.777860 -18.776432 -14.227409 -14.070713 -10.043491 -10.039896 -9.996519 -9.969238 -9.960012 -9.959018 -9.958993 -9.956489 -9.954379 -9.954087 -9.950184 -1.126603 -0.997601 -0.979661 -0.971629 -0.893743 -0.840840 -0.785848 -0.759617 -0.734995 -0.691263 -0.663083 -0.634737 -0.597053 -0.586018 -0.561073 -0.531165 -0.507420 -0.484971 -0.480040 -0.474327 -0.464160 -0.459915 -0.446426 -0.437879 -0.422156 -0.416967 -0.407350 -0.390678 -0.382384 -0.381190 -0.375072 -0.359692 -0.359120 -0.351652 -0.309207 -0.285517 -0.278835 -0.272676 -0.270315 -0.255925 -0.254711 -0.246377 -0.231447 -0.154770 -0.132053 -0.075435 -0.070959 -0.044016 0.014895 0.033217 0.049556 0.064436 0.073296 0.077396 0.090353 0.095332 0.101641 0.110181 0.127548 0.130609 0.141541 0.152574 0.171876 0.173896 0.182306 0.189307 0.206260 0.217868 0.222523 0.226778 0.232891 0.237923 0.255015 0.264550 0.271473 0.276920 0.281798 0.289725 0.296086 0.306227 0.311375 0.315367 0.323245 0.329064 0.339294 0.353297 0.355081 0.359442 0.365357 0.370419 0.375742 0.382707 0.416154 0.421470 0.438754 0.439898 0.445888 0.473116 0.479000 0.486787 0.492501 0.509075 0.511838 0.515380 0.534681 0.547853 0.549558 0.567699 0.580821 0.597040 0.606484 0.634489 0.661138 0.671298 0.674470 0.711514 0.716932 0.727856 0.736907 0.761923 0.767540 0.776333 0.776965 0.811970 0.816410 0.826837 0.849404 0.891432 0.895408 0.913582 0.937929 0.953535 0.969353 0.993266 1.023012 1.053465 1.075990 1.081587 1.085474 1.133942 1.151608 1.228628 1.279475 1.320873 1.357553 1.382938 1.409121 1.454787 1.538065 1.643505 1.676663 1.731609 22.227454 22.415545 22.434174 22.497709 22.513417 22.563771 22.601880 22.636293 22.666536 22.734747 22.748154 31.327189 31.435960 41.432194 41.513862 41.529117 41.537679</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.116690 29.116810 29.117020 29.117269 22.046788 22.043399 15.957171 15.956459 15.953694 15.954512 15.953776 15.951903 15.954714 15.954302 15.955219 15.953295 15.954290 2.500205 2.400534 2.654051 2.819781 2.216148 1.563477 1.643446 1.744520 1.638297 1.669078 1.958183 1.792929 1.539019 1.628307 1.770542 1.808262 1.635937 1.708413 1.590915 1.727688 1.841618 1.053033 2.079259 1.314397 1.722238 1.442063 2.080102 1.356099 1.064612 2.300640 1.542415 1.576114 1.562337 1.534764 1.249045 2.280550 1.427889 2.387471 2.173684 2.337185 2.563046 1.385457 2.447113 2.432770 1.665948 1.845738 1.864629 1.854419 2.063014 2.376000 1.737162 1.736442 1.200825 1.501646 1.573994 1.739329 1.351867 1.429247 1.733104 1.852580 2.054271 1.730038 2.212542 1.663822 2.560392 1.629938 1.679598 1.906503 1.236080 1.712554 1.739823 1.254030 1.201176 1.691913 1.283331 2.071658 2.038088 1.383468 1.907372 2.417924 1.826244 1.317312 1.918322 1.404339 1.848213 1.497675 1.888877 1.841924 2.606548 2.234492 2.295052 1.330803 1.583913 1.984523 1.531078 1.994873 3.148094 2.330463 1.989337 1.512870 2.757048 2.073271 2.380064 2.513416 2.346171 2.024667 3.029193 2.214895 3.028120 2.116745 2.422655 2.427059 2.640672 2.570636 2.601843 2.225430 2.343368 2.416238 2.572690 2.496058 2.418532 2.541115 2.653919 2.544142 2.858610 2.534016 2.659916 2.728736 2.940772 2.894593 2.818306 2.901949 2.970617 2.805968 2.918408 2.944337 2.708481 3.087903 2.623645 2.996513 2.685312 2.751337 2.835622 3.233879 3.937943 3.305426 2.881545 3.005512 4.784699 5.133001 5.154731 5.352207 57.412128 57.403509 57.407221 57.401035 57.406680 57.403462 57.397759 57.388867 57.400711 57.393958 57.389318 80.066783 80.076235 105.851650 105.843987 105.843835 105.838451</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.295763416921D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2582.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T06:49:10.000+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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N N C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.168076 -0.149172 -0.176257 -0.178838 -0.424834 0.033738 0.295591 -0.631649 -0.409638 0.429555 0.086226 0.158349 -0.528558 -0.394253 0.340923 -0.180475 -0.373455 0.275043 0.278279 0.275316 0.347684 0.299226 0.259300 0.246538 0.289437</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="55">-14.07071 -10.04349 -10.03990 -9.99652 -9.96924 -9.96001 -9.95902 -9.95899 -9.95649 -9.95438 -9.95409 -9.95018 -1.12660 -0.99760 -0.97966 -0.97163 -0.89374 -0.84084 -0.78585 -0.75962 -0.73500 -0.69126 -0.66308 -0.63474 -0.59705 -0.58602 -0.56107 -0.53117 -0.50742 -0.48497 -0.48004 -0.47433 -0.46416 -0.45992 -0.44643 -0.43788 -0.42216 -0.41697 -0.40735 -0.39068 -0.38238 -0.38119 -0.37507 -0.35969 -0.35912 -0.35165 -0.30921 -0.28552 -0.27884 -0.27268 -0.27032 -0.25593 -0.25471 -0.24638 -0.23145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.15477 -0.13205 -0.07544 -0.07096 -0.04402 0.01490 0.03322 0.04956 0.06444 0.07330 0.07740 0.09035 0.09533 0.10164 0.11018 0.12755 0.13061 0.14154 0.15257 0.17188 0.17390 0.18231 0.18931 0.20626 0.21787 0.22252 0.22678 0.23289 0.23792 0.25502 0.26455 0.27147 0.27692 0.28180 0.28973 0.29609 0.30623 0.31137 0.31537 0.32325 0.32906 0.33929 0.35330 0.35508 0.35944 0.36536 0.37042 0.37574 0.38271 0.41615 0.42147 0.43875 0.43990 0.44589 0.47312 0.47900 0.48679 0.49250 0.50908 0.51184 0.51538 0.53468 0.54785 0.54956 0.56770 0.58082 0.59704 0.60648 0.63449 0.66114 0.67130 0.67447 0.71151 0.71693 0.72786 0.73691 0.76192 0.76754 0.77633 0.77696 0.81197 0.81641 0.82684 0.84940 0.89143 0.89541 0.91358 0.93793 0.95353 0.96935 0.99327 1.02301 1.05346 1.07599 1.08159 1.08547 1.13394 1.15161 1.22863 1.27947 1.32087 1.35755 1.38294 1.40912 1.45479 1.53807 1.64350 1.67666 1.73161 22.22745 22.41555 22.43417 22.49771 22.51342 22.56377 22.60188 22.63629 22.66654 22.73475 22.74815 31.32719 31.43596 41.43219 41.51386 41.52912 41.53768</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.81719 -18.81700 -18.77786 -18.77643 -14.22741 -14.07071 -10.04349 -10.03990 -9.99652 -9.96924 -9.96001 -9.95902 -9.95899 -9.95649 -9.95438 -9.95409 -9.95018 -1.12660 -0.99760 -0.97966 -0.97163 -0.89374 -0.84084 -0.78585 -0.75962 -0.73500 -0.69126 -0.66308 -0.63474 -0.59705 -0.58602 -0.56107 -0.53117 -0.50742 -0.48497 -0.48004 -0.47433 -0.46416 -0.45992 -0.44643 -0.43788 -0.42216 -0.41697 -0.40735 -0.39068 -0.38238 -0.38119 -0.37507 -0.35969 -0.35912 -0.35165 -0.30921 -0.28552 -0.27884 -0.27268 -0.27032 -0.25593 -0.25471 -0.24638 -0.23145 -0.15477 -0.13205 -0.07544 -0.07096 -0.04402 0.01490 0.03322 0.04956 0.06444 0.07330 0.07740 0.09035 0.09533 0.10164 0.11018 0.12755 0.13061 0.14154 0.15257 0.17188 0.17390 0.18231 0.18931 0.20626 0.21787 0.22252 0.22678 0.23289 0.23792 0.25502 0.26455 0.27147 0.27692 0.28180 0.28973 0.29609 0.30623 0.31137 0.31537 0.32325 0.32906 0.33929 0.35330 0.35508 0.35944 0.36536 0.37042 0.37574 0.38271 0.41615 0.42147 0.43875 0.43990 0.44589 0.47312 0.47900 0.48679 0.49250 0.50908 0.51184 0.51538 0.53468 0.54785 0.54956 0.56770 0.58082 0.59704 0.60648 0.63449 0.66114 0.67130 0.67447 0.71151 0.71693 0.72786 0.73691 0.76192 0.76754 0.77633 0.77696 0.81197 0.81641 0.82684 0.84940 0.89143 0.89541 0.91358 0.93793 0.95353 0.96935 0.99327 1.02301 1.05346 1.07599 1.08159 1.08547 1.13394 1.15161 1.22863 1.27947 1.32087 1.35755 1.38294 1.40912 1.45479 1.53807 1.64350 1.67666 1.73161 22.22745 22.41555 22.43417 22.49771 22.51342 22.56377 22.60188 22.63629 22.66654 22.73475 22.74815 31.32719 31.43596 41.43219 41.51386 41.52912 41.53768</array>
                        <matrix cols="186"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="186">0.00000 0.00000 0.00009 0.58056 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06305 -0.08968 0.00007 0.05336 0.00088 0.00708 -0.00312 0.00014 0.01855 -0.00686 0.03065 -0.01061 0.01445 0.00210 0.00493 -0.00691 0.00002 -0.00626 -0.00718 -0.02326 -0.00033 -0.00875 -0.00102 -0.02125 0.00320 -0.04211 -0.00004 -0.00048 -0.03302 0.01742 -0.00015 0.01473 0.00882 -0.00002 0.00000 0.00000 -0.00033 0.00000 0.00007 -0.00016 0.00002 -0.00039 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 0.01011 0.00001 0.00536 0.00079 0.01839 0.01658 -0.00570 0.02041 -0.00023 0.01606 -0.02335 0.01323 0.01947 0.00011 -0.00809 -0.01061 -0.00382 0.01637 0.00058 0.00525 0.00628 -0.00026 -0.01984 0.02539 0.00059 -0.00305 0.00724 -0.00005 0.00170 -0.00272 0.00736 0.00045 -0.00179 0.00002 -0.00453 0.00061 0.00757 -0.00643 0.00314 -0.01169 0.00525 0.00002 -0.00009 0.00982 0.00229 0.00546 -0.01048 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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13254 0.85914 0.97803 0.85594 1.27297 1.08108 1.01611 0.40106 0.24962 0.36376 1.13255 0.85913 0.98027 0.84956 1.28884 1.07411 1.00741 0.40055 0.23507 0.35754 1.13277 0.85881 0.99251 0.93100 0.87565 1.37500 1.03319 0.18255 0.44942 0.36457 1.13277 0.85882 0.99202 0.93055 1.21040 1.03130 1.04308 0.36541 0.26636 0.37073 1.15922 0.83102 0.83595 0.71717 1.00245 0.98205 1.12358 0.21620 0.05713 0.46191 1.15967 0.83046 0.89500 0.64896 0.95616 0.99059 0.95975 0.07820 0.15015 0.30878 1.17437 0.81393 0.75045 0.44260 0.90188 0.89877 0.78876 -0.02637 -0.20362 0.20769 1.17418 0.81413 0.72230 0.70532 0.89120 0.87801 0.94700 0.15946 0.08152 0.26065 1.17438 0.81385 0.75038 0.63420 0.91103 0.96336 0.73464 0.01629 0.17141 0.21320 1.17437 0.81389 0.75778 0.42469 0.91303 0.91726 0.77309 -0.13222 -0.36330 0.20756 1.17456 0.81399 0.79416 0.22311 0.90559 0.84222 0.73732 0.18819 0.06118 0.17428 1.17459 0.81403 0.79348 0.24750 0.89453 0.84977 0.72060 0.16347 0.04638 0.15705 1.17434 0.81386 0.75140 0.61548 0.91614 0.96256 0.74414 0.08531 0.18667 0.21674 1.17442 0.81398 0.75778 0.57813 0.92908 0.93671 0.73057 0.11454 0.14941 0.22859 1.17440 0.81386 0.76558 0.38851 0.91934 0.81341 0.83893 -0.17835 -0.11506 0.22032 1.17440 0.81411 0.75499 0.54603 0.92206 0.93848 0.75057 -0.00684 0.07697 0.22979 1.17439 0.81402 0.75743 0.57629 0.96694 0.90569 0.73632 0.15724 0.07263 0.20702 0.50185 0.21660 0.50186 0.21720 0.50793 0.22688 0.48149 0.16349 0.51074 0.18984 0.51346 0.23658 0.51326 0.23960 0.50562 0.20050</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N N C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.210261 -0.185019 -0.195487 -0.201445 -0.386676 0.022282 0.251546 -0.633790 -0.382747 0.513831 0.085395 0.138616 -0.466658 -0.413220 0.359069 -0.200561 -0.367980 0.281548 0.280938 0.265193 0.355020 0.299420 0.249965 0.247138 0.293881</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">2.92975393e-01 1.81262287e+00 7.61826865e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7447 4.6072 0.1936</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6710</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.3863 -110.5672 -97.3243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.7804 2.2589 -3.4794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.2937 -4.4746 8.7683 14.7804 2.2589 -3.4794</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.6752 84.4826 46.7004 67.4816 56.9412 25.7497 1.5689 -6.8656 17.5972 -4.9501</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4979.2521 -1663.1729 -178.1206 159.5656 288.1492 -118.0170 -56.0788 258.3002 -28.7087 -1392.0906 -859.9444 -299.2833 -77.7306 109.0045 -41.3894</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">-833.2919669</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.164E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.852E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.1922494,-3.3267505,6.5189999,10.9888364,1.679424,-2.5868615</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H8N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2929754 1.8126229 0.0761827</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="-3.84610522"
                        y3="1.83839519"
                        z3="0.39653165">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026606 -0.000065362 -0.000012402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000039125 0.000093698 0.000009807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024899 -0.000031174 -0.000006819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012471 -0.000037915 -0.000006382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000027801 -0.000001866 -0.000002184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000097378 0.000190975 0.000026699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000032085 -0.000004722 -0.000015388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034392 0.000003447 0.000049627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027340 0.000001345 -0.000007614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012135 -0.000012284 0.000013876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020865 0.000085794 0.000020300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017581 -0.000123988 -0.000032353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020344 0.000043020 -0.000004115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000027529 0.000004080 -0.000006396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000109034 -0.000227364 -0.000028892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000036258 -0.000018464 -0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000043541 0.000080353 0.000016152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006309 0.000009811 -0.000015539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000346 -0.000003470 -0.000012116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010359 0.000001169 0.000000345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007059 0.000005516 0.000000517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000013440 0.000016233 0.000007063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002736 -0.000002002 0.000008846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001426 -0.000000884 0.000001894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002048 -0.000005946 -0.000002999</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.74362827"
                        y3="-2.84991939"
                        z3="0.03970782"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.56968452"
                        y3="-1.34891288"
                        z3="-0.7642284"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.5767022"
                        y3="-2.44396716"
                        z3="-0.59404808"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.09300516"
                        y3="-0.51921817"
                        z3="0.25129544"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.28913559"
                        y3="-1.36784666"
                        z3="-0.61569362"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91536389"
                        y3="0.30063118"
                        z3="0.06832167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.84709376"
                        y3="-1.20981648"
                        z3="-0.04780041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95550077"
                        y3="1.27332223"
                        z3="0.02755261"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.49750507"
                        y3="1.16143471"
                        z3="-0.14671912"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.35350331"
                        y3="0.69114744"
                        z3="0.25769082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30832831"
                        y3="-1.67826796"
                        z3="0.07847878"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19018059"
                        y3="-0.072046"
                        z3="-0.29868796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.26452464"
                        y3="2.36657972"
                        z3="-0.16394418"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.58706245"
                        y3="-0.06250567"
                        z3="-0.45901499"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66445046"
                        y3="2.3493614"
                        z3="-0.32688066"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.34938069"
                        y3="1.12543709"
                        z3="-0.47760465"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.439907"
                        y3="-1.56302715"
                        z3="-1.01365571"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24896749"
                        y3="-1.69033436"
                        z3="0.74908015"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.34149077"
                        y3="2.29791336"
                        z3="0.14248776"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.1093915"
                        y3="-0.54693475"
                        z3="0.36144521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68067554"
                        y3="-1.03590904"
                        z3="-0.29514087"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74477644"
                        y3="3.32470845"
                        z3="-0.04742186"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.22425125"
                        y3="3.28949757"
                        z3="-0.33629878"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43345901"
                        y3="1.07327636"
                        z3="-0.60535263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276786</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H8N2O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.84611"
                        y3="1.8384"
                        z3="0.39653"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.74363"
                        y3="-2.84992"
                        z3="0.03971"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.56968"
                        y3="-1.34891"
                        z3="-0.76423"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.5767"
                        y3="-2.44397"
                        z3="-0.59405"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.0930"
                        y3="-0.51922"
                        z3="0.2513"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.28914"
                        y3="-1.36785"
                        z3="-0.61569"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.91536"
                        y3="0.30063"
                        z3="0.06832"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.84709"
                        y3="-1.20982"
                        z3="-0.0478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.9555"
                        y3="1.27332"
                        z3="0.02755"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.49751"
                        y3="1.16143"
                        z3="-0.14672"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.3535"
                        y3="0.69115"
                        z3="0.25769"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.30833"
                        y3="-1.67827"
                        z3="0.07848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19018"
                        y3="-0.07205"
                        z3="-0.29869"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.26453"
                        y3="2.36658"
                        z3="-0.16394"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.58706"
                        y3="-0.06251"
                        z3="-0.45902"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.66445"
                        y3="2.34936"
                        z3="-0.32688"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.34938"
                        y3="1.12544"
                        z3="-0.47761"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.43991"
                        y3="-1.56303"
                        z3="-1.01366"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24897"
                        y3="-1.69033"
                        z3="0.74908"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.34149"
                        y3="2.29791"
                        z3="0.14249"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.10939"
                        y3="-0.54694"
                        z3="0.36145"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.68068"
                        y3="-1.03591"
                        z3="-0.29514"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74478"
                        y3="3.32471"
                        z3="-0.04742"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.22425"
                        y3="3.2895"
                        z3="-0.3363"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.43346"
                        y3="1.07328"
                        z3="-0.60535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C11H8N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">224.12869999999987</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/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/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-15918.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=000276786-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">000276786</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000236 0.000051 0.045114 0.012661</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.416883e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1081.0924781875</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.846105"
                                 y3="1.838395"
                                 z3="0.396532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.743628"
                                 y3="-2.849919"
                                 z3="0.039708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.569685"
                                 y3="-1.348913"
                                 z3="-0.764228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.576702"
                                 y3="-2.443967"
                                 z3="-0.594048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.093005"
                                 y3="-0.519218"
                                 z3="0.251295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.289136"
                                 y3="-1.367847"
                                 z3="-0.615694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.915364"
                                 y3="0.300631"
                                 z3="0.068322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.847094"
                                 y3="-1.209816"
                                 z3="-0.0478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.955501"
                                 y3="1.273322"
                                 z3="0.027553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.497505"
                                 y3="1.161435"
                                 z3="-0.146719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.353503"
                                 y3="0.691147"
                                 z3="0.257691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.308328"
                                 y3="-1.678268"
                                 z3="0.078479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.190181"
                                 y3="-0.072046"
                                 z3="-0.298688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.264525"
                                 y3="2.36658"
                                 z3="-0.163944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.587062"
                                 y3="-0.062506"
                                 z3="-0.459015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.66445"
                                 y3="2.349361"
                                 z3="-0.326881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.349381"
                                 y3="1.125437"
                                 z3="-0.477605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.439907"
                                 y3="-1.563027"
                                 z3="-1.013656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.248967"
                                 y3="-1.690334"
                                 z3="0.74908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.341491"
                                 y3="2.297913"
                                 z3="0.142488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.109392"
                                 y3="-0.546935"
                                 z3="0.361445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.680676"
                                 y3="-1.035909"
                                 z3="-0.295141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.744776"
                                 y3="3.324708"
                                 z3="-0.047422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.224251"
                                 y3="3.289498"
                                 z3="-0.336299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.433459"
                                 y3="1.073276"
                                 z3="-0.605353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.702990 0.000000 9.073688 8.485900 0.000000 7.782822 6.364984 2.280370 0.000000 2.374951 2.366221 8.761386 6.993158 0.000000 7.887728 7.217053 1.289274 1.290761 7.481166 0.000000 2.490020 3.642710 6.743144 5.305677 2.334042 5.508041 0.000000 3.672202 2.508872 6.458148 4.625093 2.368649 5.169945 1.516442 0.000000 2.968340 4.977441 6.166905 5.165373 3.620386 5.040484 1.367160 2.639430 0.000000 4.429486 5.840627 4.823465 4.185939 4.904670 3.796104 2.570829 3.336130 1.467691 0.000000 1.256229 3.569154 8.245185 6.761785 1.418410 7.009059 1.502201 2.444638 2.478367 3.900639 0.000000 3.571734 1.250502 7.929799 5.972618 1.410312 6.641142 2.420019 1.539675 3.774953 4.753840 2.376612 0.000000 5.431141 5.672174 3.642549 2.763275 5.330525 2.487007 3.149285 3.253076 2.553507 1.422804 4.640807 4.791533 0.000000 5.168332 7.234289 5.008923 5.004814 6.099457 4.271893 3.799182 4.741969 2.482015 1.428633 4.930622 6.109873 2.443477 0.000000 6.762472 6.935130 2.383022 2.385309 6.733233 1.490427 4.547724 4.598604 3.817190 2.441682 6.030918 6.136384 1.406084 2.781480 0.000000 6.570520 8.260167 4.183112 4.801570 7.363846 3.780381 5.032711 5.753230 3.793090 2.477756 6.269542 7.215275 2.835044 1.409480 2.416723 0.000000 7.283368 8.147505 2.773752 3.653934 7.656716 2.497832 5.356854 5.713273 4.336942 2.871233 6.757065 7.245349 2.475504 2.446517 1.411625 1.410616 0.000000 4.398646 2.841267 6.018576 4.133434 3.119065 4.749770 2.206798 1.106091 3.060007 3.453670 3.218614 2.167265 3.106697 4.845387 4.333090 5.711759 5.518376 0.000000 4.395605 2.840982 6.021908 4.124039 3.115743 4.749840 2.207138 1.106197 3.064307 3.461966 3.215896 2.165830 3.109038 4.858992 4.338714 5.726400 5.529749 1.777612 0.000000 2.559060 5.681637 7.004532 6.195171 3.939403 5.954439 2.079415 3.549085 1.100902 2.181084 2.577433 4.436503 3.495813 2.624869 4.622436 4.033673 4.874782 4.031527 4.035174 0.000000 2.699430 2.696769 9.777261 7.974192 1.022714 8.494938 3.317545 3.354025 4.547486 5.883371 2.150990 2.145650 6.351843 7.027903 7.755207 8.324358 8.663237 4.048267 4.044812 4.726328 0.000000 5.406642 4.793456 3.929683 2.380522 4.832555 2.648962 2.942426 2.545789 2.848465 2.209955 4.423002 4.057631 1.090248 3.454710 2.146783 3.923827 3.438996 2.300215 2.289583 3.923652 5.847657 0.000000 4.845865 7.634093 6.081651 6.077200 6.186204 5.368126 4.029241 5.222997 2.665473 2.179622 4.881048 6.439975 3.435034 1.096232 3.877711 2.171301 3.435959 5.440257 5.455279 2.332999 7.030510 4.368118 0.000000 7.254838 9.294362 4.848523 5.775671 8.270056 4.666169 5.959252 6.785691 4.654856 3.464064 7.097260 8.217380 3.929228 2.173019 3.414235 1.094223 2.172276 6.764627 6.781331 4.696645 9.200797 5.018029 2.496495 0.000000 8.374984 9.092432 2.431213 3.977270 8.716104 2.696046 6.431047 6.705872 5.429685 3.963565 7.843956 8.244628 3.453210 3.451032 2.172694 2.198939 1.092825 6.450832 6.462352 5.950550 9.727579 4.316048 4.357363 2.538940 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H8N2O4</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="3.727501"
                                 y3="2.087029"
                                 z3="-0.018161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.795981"
                                 y3="-2.615299"
                                 z3="0.020997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.614091"
                                 y3="-1.483588"
                                 z3="0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.567627"
                                 y3="-2.489398"
                                 z3="-0.019735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.06202"
                                 y3="-0.264171"
                                 z3="0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.32543"
                                 y3="-1.444584"
                                 z3="-0.007016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.843016"
                                 y3="0.459535"
                                 z3="-0.00466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.829938"
                                 y3="-1.056818"
                                 z3="0.005229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.842008"
                                 y3="1.390719"
                                 z3="-0.0069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.614885"
                                 y3="1.213107"
                                 z3="-0.001206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.274369"
                                 y3="0.915407"
                                 z3="-0.008928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.315669"
                                 y3="-1.460767"
                                 z3="0.010477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.26431"
                                 y3="-0.052828"
                                 z3="-0.006554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.43217"
                                 y3="2.384824"
                                 z3="0.009471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.669363"
                                 y3="-0.106337"
                                 z3="-0.000654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.839337"
                                 y3="2.304345"
                                 z3="0.015893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.48136"
                                 y3="1.048312"
                                 z3="0.010781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.337576"
                                 y3="-1.490898"
                                 z3="0.895505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.342747"
                                 y3="-1.502953"
                                 z3="-0.882058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.19214"
                                 y3="2.434445"
                                 z3="-0.012095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.084579"
                                 y3="-0.246399"
                                 z3="0.00127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.714997"
                                 y3="-0.994527"
                                 z3="-0.016388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.946057"
                                 y3="3.367375"
                                 z3="0.013122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.438179"
                                 y3="3.220116"
                                 z3="0.024479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.569487"
                                 y3="0.947175"
                                 z3="0.0148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H8N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">224.12869999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H8N2O4/c14-10-6-8(11(15)12-10)4-7-2-1-3-9(5-7)13(16)17/h1-5,12H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8191860 0.2432012 0.1877537</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 36966 LenC2= 6166 LenP2D= 20782.</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= 186 RedAO= T EigKep= 6.07D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-832.828558480368</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.029261508882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.799296971486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.609477997915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.580216489033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-831.334382476406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.275095521509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.254890331770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.920507855364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.221587073497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033303258273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.207996136654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013590936844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.290414113081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082417976428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291726493734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001312380652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291872889348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146395614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291895513211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022623864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291898986383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003473172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963519108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064532725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291962958884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963779644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000820760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963777452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963820287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963848712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963850664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963850755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-833.291963850732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-833.291963851</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.295763567380e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.108832299094e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.364871500318e+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=154626568.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124924 IEndB=      124924 NGot=   402653184 MDV=   251296125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   251296125 LenY=   251261088</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652744 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=154509258.</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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 8.15D+02 2.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 8.14D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.69D+00 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 2.13D-03 4.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 5.91D-07 8.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 4.95D-11 6.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 1.27D-14 9.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 393 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 162.31 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">249.010 -12.352 178.705 -0.330 0.073 59.202</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">519.999 -49.407 422.638 -1.456 0.307 90.288</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">PT1231.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T06:54:30.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81719 -18.81699 -18.77786 -18.77643 -14.22741 -14.07071 -10.04349 -10.03989 -9.99653 -9.96924 -9.96001 -9.95902 -9.95900 -9.95649 -9.95438 -9.95408 -9.95019 -1.12660 -0.99760 -0.97966 -0.97163 -0.89374 -0.84085 -0.78585 -0.75962 -0.73500 -0.69126 -0.66308 -0.63474 -0.59705 -0.58602 -0.56107 -0.53117 -0.50742 -0.48497 -0.48004 -0.47433 -0.46416 -0.45991 -0.44643 -0.43788 -0.42216 -0.41697 -0.40735 -0.39068 -0.38238 -0.38119 -0.37507 -0.35969 -0.35912 -0.35165 -0.30921 -0.28552 -0.27883 -0.27267 -0.27031 -0.25593 -0.25471 -0.24638 -0.23145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.15477 -0.13205 -0.07544 -0.07096 -0.04402 0.01489 0.03321 0.04956 0.06443 0.07328 0.07739 0.09036 0.09534 0.10163 0.11017 0.12754 0.13059 0.14154 0.15257 0.17187 0.17389 0.18231 0.18929 0.20625 0.21785 0.22253 0.22676 0.23288 0.23794 0.25502 0.26457 0.27149 0.27692 0.28181 0.28971 0.29608 0.30623 0.31135 0.31530 0.32322 0.32904 0.33930 0.35329 0.35508 0.35947 0.36534 0.37042 0.37574 0.38269 0.41610 0.42147 0.43875 0.43989 0.44589 0.47310 0.47899 0.48686 0.49250 0.50909 0.51184 0.51539 0.53468 0.54785 0.54956 0.56771 0.58082 0.59704 0.60649 0.63451 0.66116 0.67127 0.67447 0.71150 0.71691 0.72787 0.73690 0.76195 0.76754 0.77633 0.77696 0.81196 0.81643 0.82684 0.84938 0.89145 0.89540 0.91357 0.93792 0.95353 0.96933 0.99326 1.02297 1.05348 1.07601 1.08157 1.08544 1.13394 1.15158 1.22861 1.27947 1.32084 1.35753 1.38295 1.40912 1.45478 1.53806 1.64352 1.67666 1.73163 22.22745 22.41555 22.43418 22.49771 22.51341 22.56377 22.60188 22.63629 22.66653 22.73475 22.74816 31.32719 31.43597 41.43220 41.51386 41.52911 41.53768</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N N C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.210229 -0.185013 -0.195482 -0.201429 -0.386590 0.022316 0.251750 -0.633894 -0.382806 0.513964 0.085233 0.138575 -0.466896 -0.413196 0.358937 -0.200541 -0.367912 0.281566 0.280968 0.265177 0.355021 0.299464 0.249991 0.247144 0.293879</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.210229 -0.185013 -0.195482 -0.201429 -0.031569 0.022316 0.251750 -0.071359 -0.117629 0.513964 0.085233 0.138575 -0.167432 -0.163205 0.358937 0.046603 -0.074033</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">-3.63402458e-01 1.80140265e+00 9.41440499e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49009856e+02 -1.23522622e+01 1.78704921e+02 -3.30004720e-01 7.28018127e-02 5.92020144e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.0295 -1.6103 0.0005 0.0007 0.0008 3.9588 23.7766 51.8678 66.4436</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">23.5906 51.8661 66.4436 80.6396 137.5462 160.8908 166.9024 172.8597 236.6651 262.0098 302.0227 380.6167 394.0845 407.2865 433.9562 495.2934 536.4980 541.0277 559.5459 585.6877 616.7582 653.1896 667.0352 680.3945 695.2627 711.5454 753.3905 764.2476 817.9392 821.9734 877.3740 918.1924 923.0382 944.0679 950.0397 976.5409 987.5557 1006.3842 1072.3496 1087.6408 1090.3866 1151.8658 1173.3242 1181.7398 1212.3575 1234.2796 1240.9596 1284.0005 1299.4935 1320.9976 1370.3806 1377.5394 1405.9968 1426.2036 1440.6191 1480.8244 1578.1930 1614.4844 1642.5380 1682.7236 1694.9168 2999.4549 3052.0574 3092.3846 3137.9484 3164.7778 3189.8258 3211.3182 3557.7116</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">8.4831 12.2154 9.8738 5.2290 3.6192 9.8433 7.1143 5.1802 10.1880 3.7485 6.1006 9.3282 8.7087 2.8628 3.2149 8.3309 3.0103 5.5384 3.1835 7.6350 8.9262 6.2207 6.9962 2.3007 2.4219 3.4489 1.9606 8.9369 5.2597 1.4685 3.0585 4.8010 1.4624 1.5282 2.0534 1.4905 6.1012 1.3821 3.3060 1.7645 1.9333 1.1467 2.7592 1.2766 8.0122 1.7634 3.2639 2.3242 1.7604 1.7221 2.6893 11.0286 2.7678 1.0980 2.7120 2.7966 6.2575 6.9346 8.1940 8.6398 11.6705 1.0611 1.1003 1.0884 1.0897 1.0932 1.0966 1.0907 1.0795</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,17,9,13,8,10,7,15,12,11,5,6,2,1,3,4/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:25O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s4;;s7;s7;s9;s1s5s7;s2s5s8;s10;s10;s6s13;s14;s15s16;s8;s8;s9;s5;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
