<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078503</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5097"
                        y3="2.0685"
                        z3="0.1528"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.5157"
                        y3="-0.8265"
                        z3="-0.0825"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.9848"
                        y3="-2.3944"
                        z3="-0.2132"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.3880"
                        y3="0.0146"
                        z3="-0.0164"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.3144"
                        y3="-1.1878"
                        z3="-0.1129"/>
                  <atom elementType="C" id="a6" x3="0.9754" y3="0.3971" z3="0.0175"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.8052"
                        y3="0.1412"
                        z3="0.0182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9543"
                        y3="-0.5786"
                        z3="-0.0631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2968"
                        y3="-0.2010"
                        z3="-0.0308"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5256"
                        y3="0.8312"
                        z3="0.0499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2982"
                        y3="1.7387"
                        z3="0.1296"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.6397"
                        y3="1.1465"
                        z3="0.0817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6404"
                        y3="2.1162"
                        z3="0.1621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9360"
                        y3="0.7910"
                        z3="-0.4768"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9021"
                        y3="-1.1707"
                        z3="0.4825"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.1635"
                        y3="0.1291"
                        z3="-0.5073"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1295"
                        y3="-1.8325"
                        z3="0.4518"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.2603"
                        y3="-1.1825"
                        z3="-0.0432"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6614"
                        y3="-1.6221"
                        z3="-0.1503"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.5228"
                        y3="-0.9849"
                        z3="-0.1425"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5857"
                        y3="2.5471"
                        z3="0.1966"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6748"
                        y3="1.4776"
                        z3="0.1099"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.9086"
                        y3="3.1653"
                        z3="0.2497"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8815"
                        y3="1.8110"
                        z3="-0.8482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0597"
                        y3="-1.7045"
                        z3="0.9124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.0438"
                        y3="0.6347"
                        z3="-0.8934"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2076"
                        y3="-2.8508"
                        z3="0.8214"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.2164"
                        y3="-1.6973"
                        z3="-0.0653"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/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-24584.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=000078503.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078503</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 12.0000000 12.0000000 1.0078250 1.0078250 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="28">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 5 6 6 7 7 7 8 8 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 5 5 6 10 20 9 8 11 10 14 15 9 19 12 13 21 13 22 23 16 24 17 25 18 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2417 1.2548 1.2548 1.4164 1.4019 1.0164 1.4199 1.3845 1.3844 1.4541 1.395 1.395 1.395 1.0873 1.395 1.3947 1.0797 1.3948 1.0871 1.0864 1.3949 1.0869 1.3948 1.086 1.3947 1.0861 1.3951 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 10 2 2 3 4 4 8 10 10 14 6 6 9 5 5 8 1 1 4 6 6 13 9 9 13 11 11 12 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 20 20 3 9 9 8 11 11 14 15 15 9 19 19 8 12 12 4 7 7 13 21 21 13 22 22 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">128.5095 113.3395 118.1025 122.0232 118.9867 118.9901 119.2668 119.213 121.5202 120.002 120.0074 119.9905 119.2324 119.3765 121.3911 120.0176 119.9888 119.9936 125.0272 119.0725 115.8897 119.2475 125.2218 115.5307 120.0072 122.0278 117.965 119.9991 120.0568 119.9441 120.0037 121.1819 118.8137 120.0009 122.6917 117.2641 120.0035 120.0075 119.989 120.0018 120.0427 119.9532 119.9995 120.0058 119.9945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 20 20 6 6 20 20 2 2 3 3 4 4 11 11 4 4 8 8 14 14 15 15 10 10 15 15 10 10 14 14 6 6 19 19 5 5 8 8 6 6 21 21 9 9 22 22 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 6 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 11 8 11 1 7 1 7 8 12 8 12 9 19 9 19 13 21 13 21 1 4 1 4 16 24 16 24 17 25 17 25 5 12 5 12 13 22 13 22 12 23 12 23 11 23 11 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-179.9616 -0.0053 -2.5725 177.3837 0.0093 -178.7916 -177.2729 3.9261 179.9759 -0.0007 -0.0463 179.977 179.9455 -0.0462 -0.0097 179.9986 -179.9553 0.0541 -0.0001 -179.9906 28.1514 -152.972 -151.8624 27.0142 179.9962 0.3097 0.01 -179.6765 -179.9881 2.4719 -0.0019 -177.542 -179.9721 0.0045 0.0195 179.9961 179.9869 -0.0212 0.0102 -179.9979 0.015 179.9956 -179.9936 -0.0129 -0.0201 179.9993 179.9877 0.0071 -0.0148 -179.9526 179.679 -0.2587 -0.0013 -179.4488 177.6698 -1.7777 0.0116 179.8918 179.9494 -0.1704 -0.0035 -179.8837 179.4444 -0.4358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 43186 LenC2= 7066 LenP2D= 23393.</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= 200 RedAO= T EigKep= 5.23D-04 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 10 out of a maximum of 148</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="78">0.00301 0.01427 0.01477 0.01569 0.01644 0.01946 0.01963 0.02034 0.02136 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02168 0.02179 0.02208 0.02228 0.02249 0.02299 0.04801 0.09828 0.12821 0.15676 0.15741 0.15998 0.15999 0.16001 0.16010 0.16021 0.16044 0.16051 0.20517 0.21909 0.22021 0.22038 0.23032 0.23588 0.23932 0.24506 0.24963 0.25000 0.25313 0.25977 0.30153 0.34823 0.35129 0.35161 0.35211 0.35232 0.35269 0.35270 0.35297 0.35619 0.37171 0.38094 0.41006 0.42260 0.42654 0.43042 0.43157 0.44754 0.45474 0.45969 0.46326 0.46500 0.46660 0.47360 0.47796 0.48190 0.52504 0.57817 0.71763 0.81500 0.87469</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.49989664D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169582 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000077 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A43 A44 A45 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 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.39784 2.43765 2.44230 2.68028 2.64901 1.93166 2.80780 2.67917 2.69334 2.84642 2.68142 2.68539 2.65876 2.06963 2.66669 2.66701 2.06201 2.66422 2.06416 2.06867 2.66320 2.06871 2.66794 2.07400 2.67446 2.06956 2.67232 2.06963 2.07007 2.23970 2.01340 2.02913 2.16370 2.05962 2.05986 2.04502 2.15262 2.08554 2.04147 2.16080 2.08063 2.07776 2.13207 2.07336 2.06268 2.07989 2.14061 2.14548 2.12621 2.01135 2.08842 2.07726 2.11750 2.05048 2.09316 2.13954 2.12356 2.07451 2.08512 2.10226 2.06242 2.11849 2.09901 2.11607 2.06702 2.09608 2.09198 2.09513 2.09690 2.09080 2.09543 2.09127 2.09733 2.09454 -3.13283 0.00880 -0.04047 3.10116 0.05917 -3.10048 -3.03282 0.09072 3.13850 -0.00425 -0.00328 3.13715 -3.14068 0.00025 0.00087 -3.14139 3.13911 -0.00827 -0.00244 3.13336 0.34922 -2.77454 -2.76605 0.39338 -3.13870 -0.00299 -0.02217 3.11354 3.13333 0.04273 0.01862 -3.07198 3.14120 0.00081 0.00024 -3.14014 -3.14125 0.00114 -0.00087 3.14151 0.00242 -3.14113 -3.13325 0.00638 -0.00077 -3.14039 3.14001 0.00039 0.00850 -3.13469 -3.12702 0.01297 -0.00144 -3.13064 3.09058 -0.03863 0.00891 3.13943 -3.13107 -0.00055 -0.01242 3.14023 3.11675 -0.01378</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">-0.00003 0.00017 0.00015 -0.00001 -0.00001 -0.00002 -0.00017 0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00005 -0.00003 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 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 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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00005 0.00017 0.00016 0.00003 -0.00009 -0.00006 -0.00013 0.00008 0.00000 0.00020 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00001 -0.00009 -0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00009 0.00015 -0.00005 -0.00014 0.00025 -0.00010 0.00005 0.00003 -0.00008 -0.00002 0.00004 -0.00002 -0.00013 -0.00004 0.00018 -0.00004 -0.00014 0.00018 -0.00004 0.00002 0.00002 0.00010 -0.00003 -0.00007 0.00008 -0.00012 0.00005 0.00004 0.00009 -0.00013 0.00000 -0.00005 0.00006 0.00006 -0.00007 0.00002 -0.00006 0.00006 0.00000 -0.00031 -0.00023 0.00000 0.00007 -0.00027 -0.00020 -0.00058 -0.00050 -0.00001 -0.00002 0.00010 0.00009 0.00007 -0.00005 0.00000 -0.00012 -0.00002 -0.00005 0.00006 0.00003 -0.00170 -0.00177 -0.00205 -0.00212 0.00001 -0.00015 0.00035 0.00019 0.00007 -0.00005 -0.00029 -0.00041 -0.00009 -0.00007 0.00003 0.00004 0.00010 0.00010 0.00008 0.00008 -0.00005 -0.00008 -0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00020 -0.00010 -0.00003 0.00007 0.00008 0.00000 0.00020 0.00013 -0.00002 0.00013 -0.00011 0.00003 0.00008 -0.00007 0.00015 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00004 0.00012 0.00010 -0.00005 -0.00001 -0.00001 -0.00039 0.00000 -0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00011 -0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00009 -0.00019 0.00007 0.00012 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00005 0.00002 -0.00001 -0.00001 0.00010 -0.00002 -0.00008 0.00008 -0.00016 0.00008 0.00000 -0.00002 0.00003 0.00004 -0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00004 0.00005 0.00000 -0.00003 0.00007 -0.00004 0.00000 -0.00004 0.00004 -0.00002 0.00003 0.00000 0.00004 0.00002 -0.00006 -0.00005 -0.00024 0.00010 -0.00009 -0.00001 0.00018 -0.00015 0.00004 0.00018 0.00016 0.00006 0.00005 -0.00018 -0.00007 -0.00001 0.00011 0.00013 0.00030 -0.00006 0.00011 -0.00018 -0.00037 0.00017 -0.00002 -0.00009 0.00022 -0.00043 -0.00011 -0.00004 -0.00018 0.00031 0.00018 0.00008 0.00009 -0.00003 -0.00002 -0.00010 -0.00006 -0.00011 -0.00007 0.00004 0.00010 -0.00014 -0.00007 0.00005 -0.00002 0.00001 -0.00006 0.00032 0.00023 -0.00001 -0.00010 -0.00009 -0.00003 0.00005 0.00011 -0.00009 -0.00022 0.00000 -0.00013 -0.00002 0.00011 -0.00009 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00001 0.00029 0.00027 -0.00002 -0.00009 -0.00006 -0.00052 0.00008 -0.00002 0.00019 -0.00003 0.00001 -0.00003 0.00000 0.00014 -0.00003 0.00000 -0.00013 -0.00003 0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00005 -0.00008 0.00015 -0.00021 0.00007 0.00014 -0.00011 0.00014 -0.00003 -0.00020 0.00024 -0.00005 0.00007 0.00001 -0.00008 0.00008 0.00002 -0.00010 -0.00005 -0.00020 0.00026 -0.00004 -0.00016 0.00021 0.00000 -0.00003 0.00004 0.00010 -0.00007 -0.00003 0.00003 -0.00008 0.00004 0.00001 0.00016 -0.00016 0.00000 -0.00010 0.00010 0.00003 -0.00005 0.00001 -0.00002 0.00008 -0.00006 -0.00036 -0.00047 0.00009 -0.00002 -0.00028 -0.00001 -0.00073 -0.00047 0.00017 0.00014 0.00017 0.00014 -0.00011 -0.00012 0.00000 -0.00001 0.00011 0.00025 0.00000 0.00014 -0.00187 -0.00214 -0.00188 -0.00214 -0.00008 0.00006 -0.00007 0.00007 0.00002 -0.00023 0.00002 -0.00024 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00003 -0.00015 -0.00012 0.00003 -0.00001 -0.00002 -0.00005 0.00012 0.00012 -0.00003 -0.00003 -0.00001 -0.00002 0.00025 0.00024 -0.00011 -0.00010 -0.00011 -0.00010 0.00006 0.00004 0.00007 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.39785 2.43794 2.44256 2.68026 2.64891 1.93160 2.80728 2.67924 2.69333 2.84661 2.68138 2.68541 2.65873 2.06963 2.66683 2.66698 2.06201 2.66409 2.06412 2.06869 2.66321 2.06870 2.66788 2.07399 2.67440 2.06955 2.67230 2.06963 2.07004 2.23965 2.01332 2.02927 2.16349 2.05969 2.06000 2.04492 2.15276 2.08551 2.04127 2.16104 2.08058 2.07783 2.13208 2.07327 2.06276 2.07991 2.14051 2.14543 2.12601 2.01160 2.08838 2.07709 2.11770 2.05048 2.09313 2.13958 2.12366 2.07444 2.08509 2.10229 2.06234 2.11854 2.09901 2.11623 2.06686 2.09607 2.09188 2.09523 2.09693 2.09075 2.09544 2.09124 2.09741 2.09448 -3.13319 0.00833 -0.04038 3.10115 0.05889 -3.10050 -3.03355 0.09025 3.13868 -0.00411 -0.00311 3.13729 -3.14079 0.00013 0.00087 -3.14140 3.13922 -0.00802 -0.00244 3.13350 0.34734 -2.77668 -2.76793 0.39124 -3.13878 -0.00292 -0.02224 3.11362 3.13335 0.04249 0.01864 -3.07222 3.14118 0.00083 0.00024 -3.14012 -3.14124 0.00118 -0.00090 3.14152 0.00241 -3.14111 -3.13340 0.00627 -0.00074 -3.14040 3.14000 0.00034 0.00862 -3.13457 -3.12705 0.01294 -0.00145 -3.13067 3.09082 -0.03839 0.00880 3.13933 -3.13118 -0.00066 -0.01237 3.14027 3.11682 -0.01373</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">0.000166 0.000027 0.007277 0.001696</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">-1.426124e-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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 4 5 6 6 7 7 7 8 8 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">10 5 5 6 10 20 9 8 11 10 14 15 9 19 12 13 21 13 22 23 16 24 17 25 18 26 18 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2689 1.2899 1.2924 1.4183 1.4018 1.0222 1.4858 1.4178 1.4253 1.5063 1.4189 1.421 1.407 1.0952 1.4112 1.4113 1.0912 1.4098 1.0923 1.0947 1.4093 1.0947 1.4118 1.0975 1.4153 1.0952 1.4141 1.0952 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">6 6 10 2 2 3 4 4 8 10 10 14 6 6 9 5 5 8 1 1 4 6 6 13 9 9 13 11 11 12 7 7 16 7 7 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">10 20 20 3 9 9 8 11 11 14 15 15 9 19 19 8 12 12 4 7 7 13 21 21 13 22 22 12 23 23 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">128.3253 115.3593 116.2605 123.9709 118.0076 118.0215 117.1713 123.3359 119.4928 116.9675 123.8045 119.2112 119.0467 122.1586 118.7947 118.1831 119.169 122.648 122.927 121.823 115.2417 119.6574 119.0182 121.3236 117.4841 119.9294 122.5866 121.6709 118.8605 119.4685 120.4506 118.1678 121.3807 120.2641 121.2419 118.4314 120.0964 119.8615 120.042 120.1433 119.7938 120.0591 119.8207 120.168 120.0083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 20 20 6 6 20 20 2 2 3 3 4 4 11 11 4 4 8 8 14 14 15 15 10 10 15 15 10 10 14 14 6 6 19 19 5 5 8 8 6 6 21 21 9 9 22 22 7 7 24 24 7 7 25 25 14 14 26 26 15 15 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 6 6 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">8 11 8 11 1 7 1 7 8 12 8 12 9 19 9 19 13 21 13 21 1 4 1 4 16 24 16 24 17 25 17 25 5 12 5 12 13 22 13 22 12 23 12 23 11 23 11 23 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-179.4981 0.5044 -2.3189 177.6836 3.39 -177.6445 -173.7676 5.1978 179.8231 -0.2435 -0.1879 179.7456 -179.9479 0.0142 0.0498 -179.9882 179.8577 -0.474 -0.1398 179.5286 20.0086 -158.9694 -158.4831 22.5389 -179.8342 -0.1711 -1.2701 178.393 179.5265 2.4482 1.0667 -176.0116 179.9774 0.0464 0.014 -179.917 -179.9802 0.0651 -0.0498 179.9954 0.1386 -179.9738 -179.5219 0.3657 -0.044 -179.931 179.9094 0.0225 0.4873 -179.6047 -179.1648 0.7432 -0.0824 -179.3727 177.077 -2.2133 0.5106 179.876 -179.3972 -0.0318 -0.7117 179.9218 178.5767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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|-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="-1.5097"
                                 y3="2.0685"
                                 z3="0.1528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.5157"
                                 y3="-0.8265"
                                 z3="-0.0825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.9848"
                                 y3="-2.3944"
                                 z3="-0.2132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.3880"
                                 y3="0.0146"
                                 z3="-0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.3144"
                                 y3="-1.1878"
                                 z3="-0.1129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="0.9754" y3="0.3971" z3="0.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.8052"
                                 y3="0.1412"
                                 z3="0.0182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.9543"
                                 y3="-0.5786"
                                 z3="-0.0631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.2968"
                                 y3="-0.2010"
                                 z3="-0.0308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5256"
                                 y3="0.8312"
                                 z3="0.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2982"
                                 y3="1.7387"
                                 z3="0.1296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.6397"
                                 y3="1.1465"
                                 z3="0.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6404"
                                 y3="2.1162"
                                 z3="0.1621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.9360"
                                 y3="0.7910"
                                 z3="-0.4768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9021"
                                 y3="-1.1707"
                                 z3="0.4825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.1635"
                                 y3="0.1291"
                                 z3="-0.5073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.1295"
                                 y3="-1.8325"
                                 z3="0.4518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.2603"
                                 y3="-1.1825"
                                 z3="-0.0432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.6614"
                                 y3="-1.6221"
                                 z3="-0.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.5228"
                                 y3="-0.9849"
                                 z3="-0.1425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.5857"
                                 y3="2.5471"
                                 z3="0.1966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.6748"
                                 y3="1.4776"
                                 z3="0.1099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.9086"
                                 y3="3.1653"
                                 z3="0.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8815"
                                 y3="1.8110"
                                 z3="-0.8482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0597"
                                 y3="-1.7045"
                                 z3="0.9124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.0438"
                                 y3="0.6347"
                                 z3="-0.8934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.2076"
                                 y3="-2.8508"
                                 z3="0.8214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.2164"
                                 y3="-1.6973"
                                 z3="-0.0653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.298926"
                                 y3="-2.952876"
                                 z3="0.746868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.332237"
                                 y3="-1.718303"
                                 z3="-0.055975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.706137 0.000000 7.114474 2.279779 0.000000 2.347085 6.045159 5.001319 0.000000 6.745202 1.289949 1.292408 4.901686 0.000000 2.972152 4.814694 4.176829 1.418341 3.784363 0.000000 2.427861 8.483199 7.240703 2.456556 7.305205 3.830347 0.000000 4.368101 3.640829 2.759282 2.420380 2.482304 1.417753 4.843470 0.000000 5.338503 2.381535 2.383761 3.709940 1.485826 2.434440 6.164655 1.406954 0.000000 1.268885 7.336253 6.400234 1.401794 6.243187 2.538231 1.506261 3.766798 4.963896 0.000000 2.887186 5.031986 5.019474 2.502970 4.288318 1.425255 4.557807 2.455805 2.802554 3.072240 0.000000 5.329011 2.780918 3.655722 4.274169 2.498571 2.857046 6.669061 2.472457 1.411151 5.289478 2.463511 0.000000 4.246698 4.188906 4.795076 3.773929 3.775525 2.452308 5.955453 2.821588 2.411499 4.479305 1.411323 1.409844 0.000000 2.853956 9.737607 8.577709 3.707998 8.591043 4.996342 1.418944 6.117299 7.390022 2.494132 5.489484 7.761587 6.897052 0.000000 3.704366 8.572783 7.028302 2.935189 7.326362 4.323514 1.421048 5.004855 6.395830 2.582625 5.339183 7.144084 6.663803 2.449673 0.000000 4.254659 10.896364 9.556601 4.887500 9.703248 6.248274 2.454883 7.259028 8.588820 3.804136 6.852506 9.065035 8.261947 1.409306 2.826934 0.000000 4.866770 9.872640 8.198085 4.332928 8.607058 5.727050 2.456592 6.352959 7.753059 3.863976 6.734713 8.544993 8.070471 2.825228 1.411812 2.448110 0.000000 5.090645 10.959666 9.390431 5.141209 9.712866 6.557628 2.838132 7.362314 8.750364 4.342581 7.390935 9.414290 8.781269 2.447337 2.449103 1.415264 1.414130 0.000000 4.915579 3.941375 2.388262 2.669437 2.659342 2.205087 4.852733 1.095201 2.159491 4.069022 3.464371 3.446871 3.916031 6.193411 4.718463 7.185284 5.964479 7.089892 0.000000 3.222835 6.114895 4.712257 1.022189 4.880201 2.073270 2.537899 2.526595 3.928798 2.068304 3.381625 4.773554 4.525413 3.892365 2.520824 4.861422 3.854946 4.848736 2.328810 0.000000 2.164221 6.103131 6.083547 2.743749 5.379357 2.175044 4.266588 3.438644 3.893649 2.774125 1.091170 3.455049 2.187163 4.972555 5.272417 6.372241 6.610334 7.081718 4.364690 3.746863 0.000000 6.350546 2.446080 3.985715 5.365540 2.703163 3.949006 7.759872 3.451734 2.173152 6.370593 3.464620 1.092304 2.199903 8.839329 8.226045 10.151271 9.624739 10.505923 4.328284 5.839455 4.375349 0.000000 4.670725 4.856604 5.771093 4.660762 4.662833 3.438566 6.655475 3.916230 3.408790 5.151540 2.163706 2.168984 1.094691 7.459418 7.489471 8.854947 8.882211 9.492934 5.010722 5.493503 2.507123 2.536869 0.000000 2.503075 9.880562 8.942723 3.988674 8.808717 5.095553 2.162944 6.346940 7.510903 2.645835 5.314057 7.693392 6.685579 1.094714 3.431567 2.188896 3.919588 3.448504 6.592577 4.403424 4.626814 8.738218 7.109214 0.000000 4.061619 7.794983 6.152441 2.683592 6.536368 3.922180 2.200391 4.353706 5.732576 2.845973 5.095357 6.610009 6.311843 3.454025 1.097516 3.923166 2.161757 3.431864 3.934909 2.037951 5.235290 7.663750 7.220958 4.348590 0.000000 4.907162 11.855408 10.577171 5.839148 10.683208 7.156298 3.445365 8.227821 9.528366 4.667057 7.641054 9.925796 9.043215 2.173129 3.922094 1.095166 3.441193 2.180431 8.203889 5.884256 7.060057 11.001691 9.556642 2.524712 5.018180 0.000000 5.829178 10.140411 8.311993 5.002187 8.861236 6.335188 3.447215 6.768673 8.158165 4.753059 7.452304 9.070042 8.730415 3.920304 2.174682 3.441435 1.095200 2.179621 6.231059 4.366145 7.437526 10.126889 9.600621 5.014546 2.478849 4.347545 0.000000 6.160706 11.957964 10.308818 6.213702 10.698106 7.631643 3.933562 8.388711 9.785382 5.437835 8.485272 10.486810 9.873740 3.440234 3.441020 2.182002 2.179267 1.095431 8.054591 5.865236 8.172667 11.577402 10.588235 4.357673 4.331299 2.514037 2.510595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0685910 0.1686980 0.1467052</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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 8256 NPrTT= 43186 LenC2= 7022 LenP2D= 23157.</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= 200 RedAO= T EigKep= 5.83D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28.</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">-834.999771625906</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.014168053435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014396427529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.747830594986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.266337458449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.204505744085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.456675149100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.330534945525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126029201440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.102447490291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.228087455234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.383912107021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281464616730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.414388052555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030475945534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.425285518497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010897465942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428081402506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002795884009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428154515180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073112674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428168018873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013503693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428062843216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000105175657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.427996933448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065909767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428068407238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071473790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072365415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003958177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072605171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072723574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072748481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072749539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072749723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428072749726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-835.428072750</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.327670296617e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.289824720292e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.451603572322e+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=206216656.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141406 IEndB=      141406 NGot=  4160749568 MDV=  3958593113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3958593113 LenY=  3958552672</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=  20100 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">-2.00345435e+00 -2.47001232e-03 -4.74482574e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010170211 0.040603181 0.000335503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046147107 0.020666432 0.001714139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020880393 -0.048468119 -0.004024376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006732083 -0.005435750 -0.001681908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002816368 -0.001071185 -0.000034493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037255930 0.003061131 0.000937109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001901720 -0.014587733 -0.002356267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264179 -0.019571618 -0.001706082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020517581 0.019854992 0.001497017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011293521 -0.013251435 0.001085426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015394532 0.035910455 0.003203038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019219448 0.015418896 0.001327299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002843014 -0.002614064 -0.000233000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008733592 0.011916596 -0.005758111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003927842 -0.015473627 0.004460714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006310453 0.006172650 -0.003336109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000806261 -0.010400078 0.004270905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011531788 -0.007464892 -0.000176241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003603226 -0.006357990 -0.000526853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006303733 -0.003599223 -0.001757884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013296321 -0.002853699 -0.000321172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005934316 -0.005332097 -0.000477820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001233430 0.004760912 0.000405373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005184120 0.004965847 0.000163964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006631785 -0.000882725 0.003082557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004695381 0.003084941 -0.002376905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000455720 -0.005826873 0.002380367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005654065 -0.003224925 -0.000096188</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048468119</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012923356</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448360166452</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448453090552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092924100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448452750997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000339556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448387874119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000064876878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448359933135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027940984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448386371759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026438624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448388940560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002568801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448388961077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448388962215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448388962496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448388962513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448388962510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-835.448388963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.315276152599e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.248878961040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431939802612e+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=206216656.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141406 IEndB=      141406 NGot=  4160749568 MDV=  3958593113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3958593113 LenY=  3958552672</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-18.804662 -18.804267 -18.759087 -14.215164 -14.067456 -10.029924 -9.988577 -9.982324 -9.945000 -9.943805 -9.938936 -9.938186 -9.936978 -9.932588 -9.932254 -9.932172 -9.929126 -9.927858 -1.113741 -0.973708 -0.958346 -0.889753 -0.818157 -0.801873 -0.745192 -0.723560 -0.702100 -0.699320 -0.650407 -0.620681 -0.584184 -0.575400 -0.562562 -0.527968 -0.518906 -0.501120 -0.472481 -0.471110 -0.462713 -0.452385 -0.446711 -0.427887 -0.423008 -0.414118 -0.413044 -0.402529 -0.397093 -0.377930 -0.363225 -0.357473 -0.345035 -0.340952 -0.335697 -0.324153 -0.299383 -0.272964 -0.262371 -0.261154 -0.253433 -0.250189 -0.242570 -0.226993 -0.225042 -0.141934 -0.099512 -0.063718 -0.060718 -0.047135 -0.004594 0.029306 0.049196 0.075396 0.084089 0.086434 0.102905 0.112193 0.119723 0.124751 0.128954 0.135512 0.139730 0.142630 0.154514 0.164837 0.172893 0.187592 0.192929 0.195066 0.208121 0.219681 0.233056 0.245772 0.252042 0.254002 0.255755 0.264754 0.274258 0.276759 0.287457 0.304473 0.307647 0.311912 0.317141 0.318148 0.323595 0.326939 0.342220 0.346432 0.349868 0.355227 0.361330 0.370962 0.376120 0.378706 0.382403 0.385882 0.390787 0.392734 0.403714 0.408446 0.429097 0.441674 0.446426 0.456741 0.460091 0.472842 0.475539 0.503212 0.510790 0.512559 0.533958 0.546285 0.562193 0.564932 0.588821 0.599909 0.603264 0.614532 0.620958 0.628493 0.642721 0.654621 0.671171 0.673050 0.694346 0.709035 0.727004 0.747359 0.778074 0.801302 0.823620 0.827293 0.847939 0.851950 0.891597 0.898950 0.910933 0.922691 0.937789 0.954605 0.965041 0.991285 1.012755 1.031581 1.038614 1.073027 1.089008 1.119987 1.145485 1.161956 1.186868 1.238359 1.272439 1.282931 1.333707 1.361456 1.402509 1.444147 1.466970 1.544495 1.700587 1.746620 22.231155 22.298045 22.475425 22.527822 22.531573 22.537461 22.568926 22.614897 22.641630 22.653770 22.663273 22.742899 22.751608 31.338777 31.484597 41.444340 41.542963 41.550723</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="200">29.116756 29.116875 29.117169 22.046845 22.044346 15.956943 15.956819 15.954528 15.953029 15.953810 15.954885 15.954372 15.955380 15.955732 15.956146 15.954294 15.955655 15.954555 2.498191 2.432183 2.819784 2.104619 1.642498 1.520413 1.819464 1.655522 1.667331 1.654930 1.937292 1.706808 1.551363 1.524473 1.595649 1.710720 1.727018 1.551906 1.707762 1.476249 1.598468 2.013632 1.693134 1.401033 1.826328 1.276887 1.309997 1.366446 1.218037 2.041328 1.114519 1.539193 1.439402 1.139764 1.477349 1.411047 1.527774 2.400892 1.317142 2.382879 1.242797 1.298850 2.588669 2.363560 1.612370 2.452361 1.699013 1.410884 1.499704 1.782428 1.971753 1.424632 2.567479 1.769973 1.521266 1.641610 2.248578 1.201597 1.301099 1.286283 1.482895 1.924505 1.977026 1.636433 1.477145 1.766879 1.873117 2.119697 1.196933 1.130606 1.789941 1.853467 1.277572 1.949816 1.329633 1.265673 1.373164 1.740688 1.708000 1.511461 1.383744 1.407441 1.912864 1.739662 1.482579 1.517889 1.795149 1.748536 1.967264 1.742658 1.493323 1.537144 1.486077 1.731651 1.748503 1.732119 1.936156 2.402321 1.819209 1.793854 2.097431 2.196554 2.070645 2.246877 1.513919 1.703561 1.875646 1.660169 2.264918 2.055013 2.109635 2.713367 2.654444 2.289225 2.180159 2.213963 3.194281 2.285310 3.439209 2.244715 1.998600 1.937202 2.067665 2.483086 2.650396 2.637845 2.693633 2.439923 2.349980 2.428010 2.572019 2.339384 2.473612 2.750431 2.650632 2.784592 2.828377 2.925313 2.863585 2.714153 2.936638 2.901594 2.700563 2.919490 2.987655 2.924248 2.936368 2.980579 2.740106 2.731441 2.822046 2.589149 2.598118 2.646226 2.727347 2.694497 2.993983 3.648019 3.782179 3.284883 3.007664 4.824235 5.103290 5.329061 57.411045 57.409683 57.408661 57.407708 57.407324 57.407082 57.401307 57.394327 57.390043 57.396277 57.397990 57.382765 57.381173 80.066741 80.072020 105.851749 105.844294 105.838492</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.315276152599D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1856.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:04:32.000+02:00</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.240730 -0.197108 -0.204502 -0.495410 0.023116 0.567414 0.282007 -0.613020 0.422378 0.144331 -0.353195 -0.399620 -0.190506 -0.355701 -0.382658 -0.223491 -0.245507 -0.228083 0.283391 0.316778 0.329490 0.288949 0.246206 0.275173 0.226844 0.241804 0.239599 0.242052</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="58">-10.02992 -9.98858 -9.98232 -9.94500 -9.94380 -9.93894 -9.93819 -9.93698 -9.93259 -9.93225 -9.93217 -9.92913 -9.92786 -1.11374 -0.97371 -0.95835 -0.88975 -0.81816 -0.80187 -0.74519 -0.72356 -0.70210 -0.69932 -0.65041 -0.62068 -0.58418 -0.57540 -0.56256 -0.52797 -0.51891 -0.50112 -0.47248 -0.47111 -0.46271 -0.45238 -0.44671 -0.42789 -0.42301 -0.41412 -0.41304 -0.40253 -0.39709 -0.37793 -0.36322 -0.35747 -0.34504 -0.34095 -0.33570 -0.32415 -0.29938 -0.27296 -0.26237 -0.26115 -0.25343 -0.25019 -0.24257 -0.22699 -0.22504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.14193 -0.09951 -0.06372 -0.06072 -0.04713 -0.00459 0.02931 0.04920 0.07540 0.08409 0.08643 0.10291 0.11219 0.11972 0.12475 0.12895 0.13551 0.13973 0.14263 0.15451 0.16484 0.17289 0.18759 0.19293 0.19507 0.20812 0.21968 0.23306 0.24577 0.25204 0.25400 0.25576 0.26475 0.27426 0.27676 0.28746 0.30447 0.30765 0.31191 0.31714 0.31815 0.32360 0.32694 0.34222 0.34643 0.34987 0.35523 0.36133 0.37096 0.37612 0.37871 0.38240 0.38588 0.39079 0.39273 0.40371 0.40845 0.42910 0.44167 0.44643 0.45674 0.46009 0.47284 0.47554 0.50321 0.51079 0.51256 0.53396 0.54628 0.56219 0.56493 0.58882 0.59991 0.60326 0.61453 0.62096 0.62849 0.64272 0.65462 0.67117 0.67305 0.69435 0.70903 0.72700 0.74736 0.77807 0.80130 0.82362 0.82729 0.84794 0.85195 0.89160 0.89895 0.91093 0.92269 0.93779 0.95461 0.96504 0.99128 1.01276 1.03158 1.03861 1.07303 1.08901 1.11999 1.14549 1.16196 1.18687 1.23836 1.27244 1.28293 1.33371 1.36146 1.40251 1.44415 1.46697 1.54450 1.70059 1.74662 22.23115 22.29804 22.47543 22.52782 22.53157 22.53746 22.56893 22.61490 22.64163 22.65377 22.66327 22.74290 22.75161 31.33878 31.48460 41.44434 41.54296 41.55072</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="200">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-18.80466 -18.80427 -18.75909 -14.21516 -14.06746 -10.02992 -9.98858 -9.98232 -9.94500 -9.94380 -9.93894 -9.93819 -9.93698 -9.93259 -9.93225 -9.93217 -9.92913 -9.92786 -1.11374 -0.97371 -0.95835 -0.88975 -0.81816 -0.80187 -0.74519 -0.72356 -0.70210 -0.69932 -0.65041 -0.62068 -0.58418 -0.57540 -0.56256 -0.52797 -0.51891 -0.50112 -0.47248 -0.47111 -0.46271 -0.45238 -0.44671 -0.42789 -0.42301 -0.41412 -0.41304 -0.40253 -0.39709 -0.37793 -0.36322 -0.35747 -0.34504 -0.34095 -0.33570 -0.32415 -0.29938 -0.27296 -0.26237 -0.26115 -0.25343 -0.25019 -0.24257 -0.22699 -0.22504 -0.14193 -0.09951 -0.06372 -0.06072 -0.04713 -0.00459 0.02931 0.04920 0.07540 0.08409 0.08643 0.10291 0.11219 0.11972 0.12475 0.12895 0.13551 0.13973 0.14263 0.15451 0.16484 0.17289 0.18759 0.19293 0.19507 0.20812 0.21968 0.23306 0.24577 0.25204 0.25400 0.25576 0.26475 0.27426 0.27676 0.28746 0.30447 0.30765 0.31191 0.31714 0.31815 0.32360 0.32694 0.34222 0.34643 0.34987 0.35523 0.36133 0.37096 0.37612 0.37871 0.38240 0.38588 0.39079 0.39273 0.40371 0.40845 0.42910 0.44167 0.44643 0.45674 0.46009 0.47284 0.47554 0.50321 0.51079 0.51256 0.53396 0.54628 0.56219 0.56493 0.58882 0.59991 0.60326 0.61453 0.62096 0.62849 0.64272 0.65462 0.67117 0.67305 0.69435 0.70903 0.72700 0.74736 0.77807 0.80130 0.82362 0.82729 0.84794 0.85195 0.89160 0.89895 0.91093 0.92269 0.93779 0.95461 0.96504 0.99128 1.01276 1.03158 1.03861 1.07303 1.08901 1.11999 1.14549 1.16196 1.18687 1.23836 1.27244 1.28293 1.33371 1.36146 1.40251 1.44415 1.46697 1.54450 1.70059 1.74662 22.23115 22.29804 22.47543 22.52782 22.53157 22.53746 22.56893 22.61490 22.64163 22.65377 22.66327 22.74290 22.75161 31.33878 31.48460 41.44434 41.54296 41.55072</array>
                        <matrix cols="200"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="200">0.00000 0.00000 0.58056 0.00000 0.00000 -0.00004 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 -0.10444 0.00065 0.05887 -0.01649 0.00924 0.01133 0.02025 -0.00684 -0.00427 0.00464 -0.02510 0.01953 -0.00374 0.00928 0.02241 -0.00592 0.01327 -0.00007 0.00014 0.00991 0.01132 -0.01397 -0.01264 0.01123 -0.01191 0.01056 -0.00849 -0.00522 -0.04722 0.00582 -0.02207 0.00516 0.00125 0.01085 0.00909 -0.00086 0.00001 -0.00020 -0.00008 -0.00013 0.00088 0.00019 0.00074 0.00004 -0.00009 0.00145 -0.00142 -0.00019 -0.00142 -0.00104 0.00918 0.00095 -0.00228 0.00001 -0.00760 -0.01082 -0.00779 0.01242 0.00076 -0.00063 -0.03145 -0.01649 -0.00851 0.01373 -0.00194 -0.02490 -0.00458 -0.00820 0.00249 0.01840 -0.00320 0.00308 0.00307 0.00986 -0.00329 0.00775 0.00355 -0.02057 -0.01378 -0.00956 0.00511 0.00168 -0.00624 -0.00145 0.00317 0.00421 -0.01051 -0.00691 -0.00433 0.00189 -0.00164 0.00566 -0.00041 -0.00904 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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               dictRef="x:label"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.259890 -0.201748 -0.211108 -0.483317 0.017976 0.544953 0.251482 -0.599192 0.427076 0.144029 -0.355036 -0.389279 -0.170542 -0.336923 -0.348876 -0.220947 -0.236554 -0.222786 0.280559 0.321074 0.321081 0.287812 0.240857 0.275597 0.214105 0.237145 0.234950 0.237502</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98246904e+00 -5.04152412e-02 1.56482295e-02</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0407</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">22.9023 2.7258 -2.6621</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-248.3256 11.0991 -0.4136 -18.8362 58.8845 -9.3899 13.7523 -2.5292 6.1956 10.9964</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7682.3959 -1234.2270 -148.4028 397.6639 93.2206 130.4731 -0.7958 -25.2824 16.2867 -1462.4370 -1336.5146 -238.0718 -45.8946 -7.8661 -48.5867</array>
                  </list>
               </property>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.967E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.565E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.4107247,2.1945695,0.2161552,17.027314,2.0265883,-1.9792152</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.982469 -0.0504152 0.0156482</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.50644769"
                        y3="2.11073654"
                        z3="0.01119948">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017061 -0.000028705 0.000006529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000165908 0.000021613 0.000007447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000021951 -0.000150301 -0.000003664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007262 -0.000005598 -0.000003970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000256425 0.000248299 0.000007257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000047158 0.000028846 0.000009283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000061234 -0.000004891 0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022061 -0.000004676 0.000003251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000079259 -0.000181807 -0.000012097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000056686 0.000012542 -0.000031327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000066583 0.000035650 -0.000009014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000005143 0.000104168 0.000005950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004789 -0.000078904 -0.000012652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006640 0.000010269 0.000008845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011362 -0.000010230 0.000013887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008065 -0.000037000 0.000008592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003484 0.000019183 -0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010031 0.000022189 -0.000000728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010510 0.000002526 0.000004229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008892 0.000022216 0.000008881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000017764 -0.000019646 -0.000004609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011022 -0.000013454 -0.000006501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004278 0.000005918 -0.000007194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006206 -0.000007551 0.000000040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010303 0.000005435 -0.000004636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000011122 0.000000433 -0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000344 0.000005386 0.000008985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000012678 -0.000001913 0.000010166</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.59617756"
                        y3="-0.8784303"
                        z3="-0.03513923"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95007012"
                        y3="-2.45196891"
                        z3="-0.14329335"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.37666294"
                        y3="0.05379774"
                        z3="-0.02620454"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.35457577"
                        y3="-1.22697237"
                        z3="-0.06533555"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97648829"
                        y3="0.47711603"
                        z3="0.01217961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.83292433"
                        y3="0.07728842"
                        z3="0.00374458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.97199014"
                        y3="-0.53081956"
                        z3="-0.04319048"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.32734255"
                        y3="-0.15504426"
                        z3="-0.00667947"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53533663"
                        y3="0.84219993"
                        z3="0.00420696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36702832"
                        y3="1.84485877"
                        z3="0.10224113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74203925"
                        y3="1.19072942"
                        z3="0.08424088"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.73780612"
                        y3="2.17879262"
                        z3="0.13816034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99196247"
                        y3="0.77660807"
                        z3="-0.42167989"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.95489993"
                        y3="-1.27292923"
                        z3="0.42967011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.24532373"
                        y3="0.13274736"
                        z3="-0.44759087"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.2118906"
                        y3="-1.91533161"
                        z3="0.4071793"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.35824727"
                        y3="-1.2173059"
                        z3="-0.03823091"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.72120263"
                        y3="-1.59463352"
                        z3="-0.11297688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51754157"
                        y3="-0.95343699"
                        z3="-0.12868681"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.59453141"
                        y3="2.61474396"
                        z3="0.13656304"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.80699163"
                        y3="1.43231922"
                        z3="0.1095271"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.02309138"
                        y3="3.23335538"
                        z3="0.20786708"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.88286528"
                        y3="1.82400033"
                        z3="-0.72078916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.09305567"
                        y3="-1.82480558"
                        z3="0.82615253"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.13251402"
                        y3="0.67976385"
                        z3="-0.78382781"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.29892561"
                        y3="-2.95287636"
                        z3="0.7468679"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.33223742"
                        y3="-1.71830306"
                        z3="-0.05597512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078503</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10N2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.50645"
                        y3="2.11074"
                        z3="0.0112"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.59618"
                        y3="-0.87843"
                        z3="-0.03514"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95007"
                        y3="-2.45197"
                        z3="-0.14329"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.37666"
                        y3="0.0538"
                        z3="-0.02621"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.35458"
                        y3="-1.22697"
                        z3="-0.06534"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.97649"
                        y3="0.47712"
                        z3="0.01218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.83292"
                        y3="0.07729"
                        z3="0.00375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.97199"
                        y3="-0.53082"
                        z3="-0.04319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.32734"
                        y3="-0.15504"
                        z3="-0.00668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53534"
                        y3="0.8422"
                        z3="0.00421"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.36703"
                        y3="1.84486"
                        z3="0.10224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74204"
                        y3="1.19073"
                        z3="0.08424"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.73781"
                        y3="2.17879"
                        z3="0.13816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.99196"
                        y3="0.77661"
                        z3="-0.42168"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9549"
                        y3="-1.27293"
                        z3="0.42967"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.24532"
                        y3="0.13275"
                        z3="-0.44759"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.21189"
                        y3="-1.91533"
                        z3="0.40718"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.35825"
                        y3="-1.21731"
                        z3="-0.03823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.7212"
                        y3="-1.59463"
                        z3="-0.11298"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.51754"
                        y3="-0.95344"
                        z3="-0.12869"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.59453"
                        y3="2.61474"
                        z3="0.13656"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.80699"
                        y3="1.43232"
                        z3="0.10953"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.02309"
                        y3="3.23335"
                        z3="0.20787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.88287"
                        y3="1.8240"
                        z3="-0.72079"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.09306"
                        y3="-1.82481"
                        z3="0.82615"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.13251"
                        y3="0.67976"
                        z3="-0.78383"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.29893"
                        y3="-2.95288"
                        z3="0.74687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.33224"
                        y3="-1.7183"
                        z3="-0.05598"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</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/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/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-25672.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=000078503-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000078503</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 12.0000000 12.0000000 1.0078250 1.0078250 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="28">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000256 0.000055 0.021960 0.006710</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">-5.084546e-07</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">1149.9631115007</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.506448"
                                 y3="2.110737"
                                 z3="0.011199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.596178"
                                 y3="-0.87843"
                                 z3="-0.035139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.95007"
                                 y3="-2.451969"
                                 z3="-0.143293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.376663"
                                 y3="0.053798"
                                 z3="-0.026205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.354576"
                                 y3="-1.226972"
                                 z3="-0.065336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.976488"
                                 y3="0.477116"
                                 z3="0.01218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.832924"
                                 y3="0.077288"
                                 z3="0.003745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.97199"
                                 y3="-0.53082"
                                 z3="-0.04319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.327343"
                                 y3="-0.155044"
                                 z3="-0.006679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.535337"
                                 y3="0.8422"
                                 z3="0.004207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.367028"
                                 y3="1.844859"
                                 z3="0.102241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.742039"
                                 y3="1.190729"
                                 z3="0.084241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.737806"
                                 y3="2.178793"
                                 z3="0.13816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.991962"
                                 y3="0.776608"
                                 z3="-0.42168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.9549"
                                 y3="-1.272929"
                                 z3="0.42967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.245324"
                                 y3="0.132747"
                                 z3="-0.447591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.211891"
                                 y3="-1.915332"
                                 z3="0.407179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.358247"
                                 y3="-1.217306"
                                 z3="-0.038231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.721203"
                                 y3="-1.594634"
                                 z3="-0.112977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.517542"
                                 y3="-0.953437"
                                 z3="-0.128687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.594531"
                                 y3="2.614744"
                                 z3="0.136563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.806992"
                                 y3="1.432319"
                                 z3="0.109527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.023091"
                                 y3="3.233355"
                                 z3="0.207867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.882865"
                                 y3="1.8240"
                                 z3="-0.720789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.093056"
                                 y3="-1.824806"
                                 z3="0.826153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.132514"
                                 y3="0.679764"
                                 z3="-0.783828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.298926"
                                 y3="-2.952876"
                                 z3="0.746868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.332237"
                                 y3="-1.718303"
                                 z3="-0.055975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.706138 0.000000 7.114474 2.279779 0.000000 2.347086 6.045160 5.001319 0.000000 6.745203 1.289949 1.292409 4.901686 0.000000 2.972152 4.814694 4.176829 1.418340 3.784363 0.000000 2.427861 8.483199 7.240702 2.456556 7.305205 3.830346 0.000000 4.368102 3.640829 2.759282 2.420380 2.482304 1.417754 4.843469 0.000000 5.338503 2.381535 2.383761 3.709940 1.485826 2.434441 6.164655 1.406955 0.000000 1.268885 7.336254 6.400234 1.401795 6.243187 2.538231 1.506261 3.766799 4.963897 0.000000 2.887186 5.031986 5.019474 2.502969 4.288318 1.425256 4.557807 2.455805 2.802554 3.072240 0.000000 5.329012 2.780917 3.655721 4.274169 2.498570 2.857045 6.669061 2.472457 1.411150 5.289478 2.463511 0.000000 4.246698 4.188906 4.795076 3.773929 3.775525 2.452308 5.955453 2.821589 2.411499 4.479305 1.411324 1.409845 0.000000 2.853956 9.737607 8.577708 3.707997 8.591042 4.996341 1.418945 6.117299 7.390022 2.494131 5.489483 7.761586 6.897052 0.000000 3.704366 8.572783 7.028302 2.935189 7.326362 4.323513 1.421048 5.004854 6.395830 2.582624 5.339183 7.144083 6.663803 2.449673 0.000000 4.254659 10.896365 9.556601 4.887500 9.703249 6.248274 2.454884 7.259028 8.588821 3.804136 6.852506 9.065035 8.261947 1.409306 2.826934 0.000000 4.866770 9.872640 8.198086 4.332928 8.607059 5.727051 2.456592 6.352959 7.753060 3.863976 6.734713 8.544993 8.070472 2.825229 1.411812 2.448110 0.000000 5.090645 10.959666 9.390431 5.141209 9.712866 6.557627 2.838132 7.362314 8.750364 4.342581 7.390934 9.414289 8.781268 2.447338 2.449102 1.415263 1.414130 0.000000 4.915580 3.941375 2.388261 2.669438 2.659342 2.205088 4.852733 1.095201 2.159492 4.069023 3.464372 3.446871 3.916032 6.193411 4.718464 7.185284 5.964479 7.089893 0.000000 3.222835 6.114896 4.712257 1.022190 4.880202 2.073271 2.537898 2.526595 3.928799 2.068304 3.381626 4.773554 4.525413 3.892364 2.520824 4.861421 3.854946 4.848735 2.328811 0.000000 2.164221 6.103132 6.083547 2.743748 5.379357 2.175044 4.266588 3.438645 3.893649 2.774125 1.091170 3.455049 2.187163 4.972554 5.272416 6.372241 6.610334 7.081718 4.364690 3.746863 0.000000 6.350547 2.446079 3.985715 5.365540 2.703162 3.949006 7.759872 3.451735 2.173151 6.370594 3.464620 1.092305 2.199903 8.839329 8.226046 10.151272 9.624740 10.505924 4.328284 5.839455 4.375350 0.000000 4.670725 4.856604 5.771093 4.660762 4.662833 3.438565 6.655474 3.916230 3.408790 5.151540 2.163706 2.168984 1.094691 7.459417 7.489471 8.854947 8.882211 9.492933 5.010722 5.493503 2.507123 2.536869 0.000000 2.503075 9.880562 8.942722 3.988673 8.808716 5.095552 2.162944 6.346940 7.510903 2.645834 5.314056 7.693391 6.685578 1.094714 3.431566 2.188897 3.919588 3.448504 6.592577 4.403424 4.626814 8.738218 7.109213 0.000000 4.061620 7.794984 6.152441 2.683593 6.536369 3.922180 2.200391 4.353706 5.732577 2.845974 5.095358 6.610009 6.311843 3.454025 1.097516 3.923166 2.161758 3.431864 3.934910 2.037952 5.235290 7.663751 7.220958 4.348590 0.000000 4.907162 11.855409 10.577171 5.839148 10.683208 7.156298 3.445365 8.227821 9.528366 4.667057 7.641053 9.925796 9.043214 2.173130 3.922094 1.095166 3.441194 2.180431 8.203889 5.884256 7.060057 11.001691 9.556641 2.524712 5.018180 0.000000 5.829178 10.140411 8.311993 5.002187 8.861237 6.335188 3.447214 6.768673 8.158166 4.753059 7.452304 9.070042 8.730415 3.920304 2.174682 3.441434 1.095199 2.179620 6.231060 4.366145 7.437526 10.126889 9.600620 5.014546 2.478849 4.347545 0.000000 6.160706 11.957964 10.308818 6.213702 10.698106 7.631643 3.933561 8.388711 9.785382 5.437835 8.485272 10.486809 9.873739 3.440234 3.441019 2.182001 2.179266 1.095431 8.054591 5.865235 8.172667 11.577402 10.588234 4.357673 4.331299 2.514038 2.510594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.559096"
                                 y3="2.132572"
                                 z3="0.078664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.539199"
                                 y3="-0.862892"
                                 z3="-0.08248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.890464"
                                 y3="-2.431034"
                                 z3="-0.223893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.432268"
                                 y3="0.075979"
                                 z3="-0.018797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.296996"
                                 y3="-1.209016"
                                 z3="-0.115621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.921624"
                                 y3="0.496501"
                                 z3="0.023943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.888315"
                                 y3="0.101633"
                                 z3="0.024145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.915485"
                                 y3="-0.510818"
                                 z3="-0.06307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.271506"
                                 y3="-0.137775"
                                 z3="-0.02347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.589718"
                                 y3="0.864699"
                                 z3="0.038286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.314442"
                                 y3="1.860913"
                                 z3="0.148159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.688454"
                                 y3="1.204622"
                                 z3="0.100902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.685828"
                                 y3="2.192126"
                                 z3="0.185983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.048531"
                                 y3="0.813355"
                                 z3="-0.376797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.009965"
                                 y3="-1.259226"
                                 z3="0.414838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.302868"
                                 y3="0.171917"
                                 z3="-0.413401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.267912"
                                 y3="-1.899293"
                                 z3="0.38171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.415548"
                                 y3="-1.188351"
                                 z3="-0.039308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.662927"
                                 y3="-1.572112"
                                 z3="-0.159689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.575007"
                                 y3="-0.928023"
                                 z3="-0.147158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.543158"
                                 y3="2.630553"
                                 z3="0.206715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.753843"
                                 y3="1.444174"
                                 z3="0.127196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.972871"
                                 y3="3.244131"
                                 z3="0.282104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.93953"
                                 y3="1.868157"
                                 z3="-0.64866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.146886"
                                 y3="-1.822433"
                                 z3="0.792244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.190997"
                                 y3="0.728703"
                                 z3="-0.730583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.354634"
                                 y3="-2.94535"
                                 z3="0.694287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.390285"
                                 y3="-1.687528"
                                 z3="-0.06538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.15069999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0685909 0.1686980 0.1467052</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= 8256 NPrTT= 43186 LenC2= 7022 LenP2D= 23157.</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= 200 RedAO= T EigKep= 5.83D-04 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28.</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">-835.010201401805</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.022320804485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012119402680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-832.770145324596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.252175479889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.184925006921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.414779682325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.353371928743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168446921821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.060469071776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.292902856967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.380846804461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.320377732685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.428138548700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047291744238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.443794420387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015655871688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448253263899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004458843511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448404228953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150965054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448426174334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021945381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448364196870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000061977463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448234499842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000129697028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448371625263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137125420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448380031811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008406549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381344336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001312525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381444019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381477975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381479427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381479619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381479653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-835.448381479668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-835.448381480</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.315276586398e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.248879009604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.431939857984e+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=206216984.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141734 IEndB=      141734 NGot=  4160749568 MDV=  3958592785</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3958592785 LenY=  3958552344</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=  20100 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 4160749084 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=206083751.</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= 20100 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 7.15D+02 1.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 6.32D+02 9.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.10D+00 9.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.20D-03 4.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.55D-07 4.94D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.36D-11 7.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 5.37D-15 7.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.72D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 with 87 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 178.54 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">288.180 6.343 180.225 6.559 -4.360 67.229</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">521.784 20.548 447.524 19.112 -8.694 104.289</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">PT1149.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:07:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.80466 -18.80427 -18.75909 -14.21516 -14.06746 -10.02992 -9.98857 -9.98232 -9.94500 -9.94380 -9.93894 -9.93818 -9.93697 -9.93259 -9.93226 -9.93217 -9.92913 -9.92786 -1.11374 -0.97371 -0.95834 -0.88975 -0.81816 -0.80187 -0.74519 -0.72356 -0.70210 -0.69932 -0.65041 -0.62068 -0.58418 -0.57540 -0.56256 -0.52797 -0.51891 -0.50112 -0.47248 -0.47111 -0.46271 -0.45238 -0.44671 -0.42789 -0.42301 -0.41412 -0.41304 -0.40253 -0.39709 -0.37793 -0.36322 -0.35747 -0.34503 -0.34095 -0.33570 -0.32415 -0.29938 -0.27296 -0.26237 -0.26115 -0.25343 -0.25019 -0.24257 -0.22699 -0.22504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.14193 -0.09951 -0.06372 -0.06072 -0.04713 -0.00459 0.02931 0.04920 0.07540 0.08409 0.08643 0.10291 0.11219 0.11972 0.12475 0.12896 0.13551 0.13974 0.14263 0.15452 0.16484 0.17289 0.18759 0.19293 0.19507 0.20812 0.21969 0.23307 0.24578 0.25205 0.25402 0.25576 0.26475 0.27427 0.27676 0.28747 0.30447 0.30764 0.31191 0.31714 0.31815 0.32360 0.32694 0.34222 0.34643 0.34987 0.35523 0.36133 0.37099 0.37613 0.37871 0.38240 0.38588 0.39079 0.39274 0.40371 0.40845 0.42910 0.44168 0.44642 0.45675 0.46009 0.47284 0.47554 0.50321 0.51079 0.51256 0.53396 0.54628 0.56219 0.56493 0.58882 0.59991 0.60326 0.61452 0.62095 0.62847 0.64272 0.65461 0.67117 0.67305 0.69434 0.70903 0.72701 0.74736 0.77807 0.80130 0.82362 0.82731 0.84794 0.85195 0.89160 0.89895 0.91094 0.92270 0.93779 0.95461 0.96505 0.99128 1.01275 1.03158 1.03862 1.07305 1.08901 1.11999 1.14550 1.16196 1.18687 1.23836 1.27245 1.28294 1.33371 1.36146 1.40251 1.44415 1.46697 1.54450 1.70059 1.74662 22.23116 22.29805 22.47542 22.52782 22.53158 22.53746 22.56893 22.61490 22.64163 22.65377 22.66328 22.74290 22.75161 31.33878 31.48460 41.44434 41.54297 41.55072</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O N N C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.259908 -0.201749 -0.211111 -0.483320 0.017968 0.544990 0.251463 -0.599176 0.427101 0.144069 -0.355059 -0.389308 -0.170534 -0.336906 -0.348875 -0.220955 -0.236554 -0.222784 0.280548 0.321074 0.321067 0.287819 0.240846 0.275590 0.214104 0.237148 0.234950 0.237502</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.259908 -0.201749 -0.211111 -0.162246 0.017968 0.544990 0.251463 -0.318628 0.427101 0.144069 -0.033991 -0.101489 0.070312 -0.061316 -0.134771 0.016193 -0.001604 0.014718</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.98245276e+00 -4.84017340e-02 2.42888153e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88180368e+02 6.34293612e+00 1.80225224e+02 6.55890551e+00 -4.35964765e+00 6.72288919e+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">-3.5565 -0.0004 -0.0003 0.0003 5.6120 6.5290 24.9863 39.2536 57.0260</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">24.9191 39.2345 57.0252 66.7256 81.7381 154.5725 168.9483 182.0616 213.2032 261.6144 289.7120 330.6907 399.9077 401.8612 417.4661 430.3101 475.9910 515.2186 537.4843 578.7338 614.0773 643.5409 650.3368 683.5564 685.4281 687.7087 701.9443 711.1290 763.0916 792.5976 820.9096 851.8650 863.7522 899.3203 915.5546 935.9835 952.7861 984.1214 985.3198 989.2801 1008.3798 1010.8007 1025.4826 1081.6593 1084.8152 1090.5558 1097.8122 1175.6638 1175.7986 1193.1935 1215.8232 1245.9284 1255.4155 1302.9890 1320.5549 1369.9696 1382.9240 1386.0625 1430.3798 1437.5629 1476.9810 1484.9410 1511.1549 1575.9635 1592.1307 1610.1163 1612.8303 1623.4940 3113.4294 3135.5695 3148.3697 3152.4145 3155.1413 3160.7731 3172.4085 3191.1248 3198.2015 3533.6323</array>
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                        <array dataType="xsd:double" id="a1.38" size="3">0.000085352 0.000027398 -0.000008247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002473 0.000108661 0.000006030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000008930 -0.000070463 -0.000017466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000013128 0.000001392 0.000014472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000008732 -0.000002205 0.000010914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000019127 -0.000045572 0.000015115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001555 0.000026192 -0.000009398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000014765 0.000025289 0.000006429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000020124 0.000010048 0.000006488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000004531 0.000024365 0.000008852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000024184 -0.000027335 -0.000010709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000011277 -0.000012808 -0.000007050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000006465 0.000001727 -0.000007338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000006417 -0.000004201 0.000001976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000008972 -0.000005413 -0.000006100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000009913 0.000002328 -0.000005917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000000700 0.000002945 0.000009514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000012557 -0.000001661 0.000011676</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.596178"
                        y3="-0.87843"
                        z3="-0.035139"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.95007"
                        y3="-2.451969"
                        z3="-0.143293"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.376663"
                        y3="0.053798"
                        z3="-0.026205"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.354576"
                        y3="-1.226972"
                        z3="-0.065336"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.976488"
                        y3="0.477116"
                        z3="0.01218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.832924"
                        y3="0.077288"
                        z3="0.003745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.97199"
                        y3="-0.53082"
                        z3="-0.04319"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.327343"
                        y3="-0.155044"
                        z3="-0.006679"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.535337"
                        y3="0.8422"
                        z3="0.004207"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.367028"
                        y3="1.844859"
                        z3="0.102241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.742039"
                        y3="1.190729"
                        z3="0.084241"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.737806"
                        y3="2.178793"
                        z3="0.13816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.991962"
                        y3="0.776608"
                        z3="-0.42168"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.9549"
                        y3="-1.272929"
                        z3="0.42967"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.245324"
                        y3="0.132747"
                        z3="-0.447591"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.211891"
                        y3="-1.915332"
                        z3="0.407179"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.358247"
                        y3="-1.217306"
                        z3="-0.038231"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.721203"
                        y3="-1.594634"
                        z3="-0.112977"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.517542"
                        y3="-0.953437"
                        z3="-0.128687"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.594531"
                        y3="2.614744"
                        z3="0.136563"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.806992"
                        y3="1.432319"
                        z3="0.109527"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.023091"
                        y3="3.233355"
                        z3="0.207867"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.882865"
                        y3="1.8240"
                        z3="-0.720789"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.093056"
                        y3="-1.824806"
                        z3="0.826153"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.132514"
                        y3="0.679764"
                        z3="-0.783828"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.298926"
                        y3="-2.952876"
                        z3="0.746868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.332237"
                        y3="-1.718303"
                        z3="-0.055975"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.15069999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10N2O3/c16-13(10-5-2-1-3-6-10)14-11-7-4-8-12(9-11)15(17)18/h1-9,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,16,17,13,14,15,11,12,8,7,6,9,10,4,5,1,2,3/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;s4;;s6;s5s8;s1s4s7;s6;s9;s11s12;s7;s7;s14;s15;s16s17;s8;s4;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
