<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278374</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.68828"
                        y3="-2.13173"
                        z3="0.2284"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.54045"
                        y3="2.71181"
                        z3="0.67085"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.0114"
                        y3="2.55862"
                        z3="-0.53099"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.15396"
                        y3="-1.73742"
                        z3="0.63305"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.47295"
                        y3="0.34666"
                        z3="-0.10203"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.21448"
                        y3="-0.81748"
                        z3="0.02143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87178"
                        y3="0.42761"
                        z3="0.08482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27003"
                        y3="-0.88218"
                        z3="0.08812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.04361"
                        y3="0.25154"
                        z3="-0.01889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08628"
                        y3="1.68021"
                        z3="0.2487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.40931"
                        y3="1.57996"
                        z3="-0.15038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.96585"
                        y3="-1.99156"
                        z3="-0.10576"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.2672"
                        y3="0.48823"
                        z3="0.02333"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.36316"
                        y3="-1.92365"
                        z3="-0.17797"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.01271"
                        y3="-0.68956"
                        z3="-0.11473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.42364"
                        y3="-0.58246"
                        z3="0.26209"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.84841"
                        y3="-0.12625"
                        z3="0.16505"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.45363"
                        y3="-2.95843"
                        z3="-0.14467"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76731"
                        y3="1.45912"
                        z3="0.08783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.78464"
                        y3="1.28258"
                        z3="-0.41939"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94262"
                        y3="-2.84244"
                        z3="-0.2813"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.10074"
                        y3="-0.63882"
                        z3="-0.16848"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.75487"
                        y3="-2.22614"
                        z3="0.42077"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.52536"
                        y3="-0.94252"
                        z3="0.47787"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.13721"
                        y3="0.14874"
                        z3="-0.85982"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.06404"
                        y3="0.73135"
                        z3="0.81929"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C12H9NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</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/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5724.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=000278374.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278374</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 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 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="26">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 12 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">8 23 10 11 16 9 16 20 7 8 12 10 13 9 11 11 14 18 15 19 15 21 22 17 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3251 1.0879 1.2036 1.2104 1.2427 1.4349 1.3783 1.0363 1.4094 1.4874 1.3997 1.4876 1.3981 1.3767 1.4779 1.5512 1.4008 1.0949 1.4007 1.094 1.396 1.0912 1.0905 1.4992 1.1056 1.0997 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 9 9 16 7 7 8 6 6 10 1 1 6 5 5 8 2 2 7 3 3 9 6 6 14 7 7 15 12 12 15 13 13 14 4 4 5 16 16 16 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">23 16 20 20 8 12 12 10 13 13 6 9 9 8 11 11 7 11 11 9 10 10 14 18 18 15 19 19 15 21 21 14 22 22 5 17 17 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">114.2045 128.8359 112.1623 118.8349 120.1248 119.6543 120.2209 120.1711 120.1204 119.6938 111.1483 127.403 121.4342 128.2316 111.2705 120.3949 124.1316 120.6273 115.2365 122.7667 120.5462 116.6799 119.9649 119.5272 120.5076 119.9399 119.4816 120.578 120.3078 119.5892 120.1028 120.0085 119.785 120.2061 123.7589 120.5566 115.677 109.8107 112.7058 112.6464 106.7082 106.6957 107.9299</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">23 23 16 16 20 20 9 9 20 20 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 1 1 6 6 5 5 8 8 2 2 7 7 6 6 18 18 7 7 19 19 12 12 21 21 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 9 9 9 9 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 9 8 11 8 11 4 17 4 17 10 13 10 13 1 9 1 9 14 18 14 18 2 11 2 11 15 19 15 19 5 11 5 11 3 10 3 10 3 9 3 9 15 21 15 21 14 22 14 22 13 22 13 22 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">171.9514 -9.4324 19.6735 -164.0559 -165.1453 11.1253 -6.4105 174.5815 178.6846 -0.3234 1.3439 179.9432 -178.7146 -0.1153 -169.9966 11.2917 10.0623 -168.6494 -0.4106 179.3872 179.5308 -0.6714 158.7471 -20.4722 -19.8582 160.9225 0.6263 -179.1322 179.2323 -0.5262 -4.9673 179.0624 173.5201 -2.4502 -12.9599 166.0682 163.6441 -17.3278 28.0688 -150.9823 -152.6821 28.2668 0.4275 -179.7437 -179.3683 0.4605 -0.6114 179.6329 179.1444 -0.6113 0.0848 179.8394 -179.7431 0.0115 0.9455 -117.8698 119.707 179.9878 61.1725 -61.2507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">140</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6541 LenP2D= 22078.</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= 188 RedAO= T EigKep= 2.37D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 18 out of a maximum of 140</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.00388 0.00543 0.00820 0.01345 0.01414 0.01517 0.01681 0.01714 0.01815 0.02009 0.02084 0.02086 0.02092 0.02101 0.02108 0.02118 0.02184 0.03401 0.03855 0.04383 0.07229 0.07500 0.15365 0.15906 0.15994 0.15997 0.16000 0.16002 0.16006 0.16340 0.18797 0.21176 0.22002 0.22588 0.22874 0.24183 0.24451 0.24674 0.24899 0.24964 0.25014 0.25044 0.25436 0.26316 0.30046 0.32483 0.32923 0.32980 0.33272 0.33709 0.33750 0.33761 0.34266 0.34353 0.34687 0.34770 0.39198 0.40057 0.41580 0.41701 0.43725 0.44830 0.45614 0.45846 0.46785 0.48499 0.53841 0.65751 0.83978 0.88835 1.01380 2.00388</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.56885432D-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">0.00192551 0.00000200 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000201 0.00000155 0.00000155</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="130">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="130">2.55065 2.07003 2.38490 2.42243 2.44709 2.70719 2.57726 1.96149 2.69632 2.79999 2.67446 2.81918 2.67269 2.65797 2.75921 2.90406 2.66974 2.06536 2.66692 2.06874 2.67430 2.06944 2.06883 2.86291 2.07596 2.08786 2.08769 1.95052 2.30513 1.89974 2.07831 2.11510 2.08403 2.08406 2.10524 2.09393 2.08402 2.00749 2.18136 2.09433 2.22428 1.92716 2.13175 2.14298 2.09463 2.04557 2.09964 2.10917 2.07437 2.09814 2.06918 2.11587 2.10056 2.06226 2.12037 2.10078 2.08832 2.09408 2.08893 2.09655 2.09770 2.14982 2.09741 2.03596 1.89889 1.93850 1.93952 1.90197 1.90261 1.88175 3.14158 0.00079 -0.00308 3.13910 3.14064 -0.00037 0.00143 -3.13886 3.14073 0.00044 0.00005 -3.14135 3.14148 0.00008 3.14103 -0.00132 -0.00040 3.14043 -0.00004 -3.14149 3.14139 -0.00006 -3.14078 0.00097 0.00062 -3.14082 -0.00023 3.14109 3.14156 -0.00031 0.00131 -3.14093 -3.13944 0.00151 -0.00023 3.14060 -3.14127 -0.00044 -0.00141 3.14095 3.14003 -0.00080 0.00014 -3.14144 -3.14159 0.00001 0.00033 -3.14112 -3.14098 0.00076 -0.00029 3.14116 3.14130 -0.00044 0.01234 -2.08113 2.10725 -3.13051 1.05920 -1.03561</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="130">0.00001 -0.00009 -0.00002 -0.00009 -0.00017 -0.00014 -0.00001 0.00005 0.00001 -0.00002 -0.00003 0.00002 -0.00001 -0.00016 0.00006 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00028 0.00012 0.00016 -0.00005 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00010 -0.00016 0.00006 -0.00025 0.00024 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 0.00001 0.00005 -0.00001 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="130">-0.00006 0.00025 -0.00009 -0.00007 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00008 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00014 -0.00016 0.00012 0.00001 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00010 -0.00004 -0.00013 0.00006 0.00007 0.00002 -0.00002 -0.00001 0.00010 -0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00007 -0.00068 -0.00027 -0.00081 0.00013 -0.00040 0.00040 -0.00007 -0.00004 -0.00051 -0.00017 -0.00025 -0.00011 -0.00019 -0.00030 0.00041 -0.00036 0.00035 0.00021 0.00004 0.00027 0.00011 -0.00006 -0.00027 0.00002 -0.00019 0.00010 0.00002 0.00002 -0.00006 0.00002 0.00061 -0.00076 -0.00017 0.00055 0.00023 0.00006 -0.00027 -0.00004 0.00029 0.00016 0.00049 -0.00014 -0.00009 0.00003 0.00008 -0.00003 0.00007 0.00005 0.00016 0.00005 -0.00005 0.00000 -0.00010 -0.00032 -0.00033 -0.00037 0.00013 0.00013 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="130">0.00003 -0.00043 0.00001 -0.00015 -0.00027 -0.00015 0.00009 0.00011 0.00005 0.00001 -0.00006 0.00001 -0.00001 -0.00017 0.00013 -0.00018 -0.00002 0.00001 -0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00008 -0.00014 -0.00004 0.00018 -0.00013 0.00001 0.00012 -0.00001 -0.00004 0.00006 -0.00001 -0.00022 0.00023 0.00005 0.00016 -0.00021 -0.00007 0.00006 0.00002 -0.00003 -0.00007 0.00011 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00006 0.00006 0.00022 -0.00014 0.00005 -0.00014 0.00111 0.00045 0.00227 0.00171 0.00159 0.00103 -0.00042 -0.00036 0.00032 0.00039 0.00022 0.00020 0.00035 0.00033 0.00054 0.00117 0.00041 0.00104 -0.00036 -0.00039 -0.00023 -0.00026 -0.00098 -0.00108 -0.00097 -0.00107 -0.00005 0.00016 -0.00006 0.00015 -0.00155 -0.00093 -0.00224 -0.00163 -0.00008 0.00124 -0.00060 0.00072 0.00188 0.00055 0.00197 0.00064 0.00009 -0.00003 0.00013 0.00001 -0.00022 -0.00045 -0.00044 -0.00067 0.00020 0.00043 0.00032 0.00055 0.00129 0.00146 0.00145 0.00122 0.00140 0.00138</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="130">-0.00003 -0.00018 -0.00008 -0.00022 -0.00027 -0.00012 0.00006 0.00009 0.00003 0.00004 -0.00007 0.00004 -0.00002 -0.00017 0.00021 -0.00007 -0.00002 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00023 -0.00029 0.00008 0.00020 -0.00010 0.00002 0.00009 0.00001 -0.00004 0.00002 -0.00007 -0.00012 0.00019 -0.00008 0.00023 -0.00015 -0.00005 0.00004 0.00001 0.00007 -0.00011 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00006 0.00023 -0.00015 -0.00001 -0.00011 0.00118 -0.00023 0.00200 0.00091 0.00172 0.00063 -0.00003 -0.00043 0.00028 -0.00012 0.00004 -0.00005 0.00024 0.00014 0.00024 0.00158 0.00005 0.00138 -0.00015 -0.00035 0.00004 -0.00016 -0.00104 -0.00135 -0.00095 -0.00125 0.00006 0.00018 -0.00004 0.00009 -0.00153 -0.00033 -0.00301 -0.00180 0.00047 0.00146 -0.00055 0.00044 0.00183 0.00083 0.00212 0.00113 -0.00005 -0.00011 0.00016 0.00009 -0.00025 -0.00038 -0.00038 -0.00051 0.00025 0.00038 0.00031 0.00044 0.00097 0.00114 0.00108 0.00135 0.00153 0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="130">2.55062 2.06985 2.38482 2.42221 2.44682 2.70708 2.57732 1.96158 2.69635 2.80003 2.67439 2.81923 2.67267 2.65780 2.75941 2.90399 2.66972 2.06536 2.66687 2.06874 2.67425 2.06943 2.06882 2.86289 2.07598 2.08787 2.08767 1.95074 2.30485 1.89983 2.07851 2.11500 2.08404 2.08414 2.10525 2.09389 2.08404 2.00743 2.18124 2.09452 2.22420 1.92738 2.13160 2.14293 2.09467 2.04558 2.09971 2.10906 2.07442 2.09814 2.06920 2.11585 2.10058 2.06224 2.12037 2.10078 2.08831 2.09410 2.08894 2.09652 2.09773 2.14978 2.09744 2.03596 1.89887 1.93856 1.93975 1.90181 1.90260 1.88164 -3.14043 0.00056 -0.00108 3.14001 -3.14083 0.00026 0.00141 -3.13929 3.14101 0.00031 0.00009 -3.14140 -3.14147 0.00023 3.14128 0.00025 -0.00035 -3.14137 -0.00019 3.14134 3.14143 -0.00022 3.14136 -0.00037 -0.00033 3.14112 -0.00017 3.14127 3.14152 -0.00022 -0.00022 -3.14126 3.14074 -0.00029 0.00024 -3.14112 3.14136 0.00000 0.00042 -3.14140 -3.14103 0.00033 0.00010 -3.14155 -3.14144 0.00010 0.00008 -3.14150 -3.14136 0.00025 -0.00004 3.14153 -3.14157 0.00000 0.01331 -2.08000 2.10833 -3.12915 1.06073 -1.03414</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">0.000276 0.000056 0.007396 0.001925</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">-6.245701e-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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 12 12 13 13 14 14 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">8 23 10 11 16 9 16 20 7 8 12 10 13 9 11 11 14 18 15 19 15 21 22 17 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3497 1.0954 1.262 1.2819 1.2949 1.4326 1.3638 1.038 1.4268 1.4817 1.4153 1.4918 1.4143 1.4065 1.4601 1.5368 1.4128 1.0929 1.4113 1.0947 1.4152 1.0951 1.0948 1.515 1.0986 1.1048 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">8 9 9 16 7 7 8 6 6 10 1 1 6 5 5 8 2 2 7 3 3 9 6 6 14 7 7 15 12 12 15 13 13 14 4 4 5 16 16 16 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">23 16 20 20 8 12 12 10 13 13 6 9 9 8 11 11 7 11 11 9 10 10 14 18 18 15 19 19 15 21 21 14 22 22 5 17 17 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">111.7565 132.0743 108.8473 119.0783 121.1865 119.406 119.4076 120.6214 119.9732 119.4054 115.021 124.9827 119.9963 127.4419 110.4179 122.1402 122.7837 120.0136 117.2027 120.3005 120.8467 118.8528 120.2144 118.5554 121.2302 120.3534 118.1586 121.488 120.3659 119.6521 119.982 119.6871 120.1233 120.1896 123.1753 120.1728 116.6518 108.7987 111.0677 111.1262 108.9746 109.0116 107.8163</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">23 23 16 16 20 20 9 9 20 20 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 1 1 6 6 5 5 8 8 2 2 7 7 6 6 18 18 7 7 19 19 12 12 21 21 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 9 9 9 9 16 16 16 16 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 9 8 11 8 11 4 17 4 17 10 13 10 13 1 9 1 9 14 18 14 18 2 11 2 11 15 19 15 19 5 11 5 11 3 10 3 10 3 9 3 9 15 21 15 21 14 22 14 22 13 22 13 22 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-180.001 0.0453 -0.1763 179.8571 -180.0547 -0.0213 0.082 -179.8434 179.9504 0.0249 0.0028 -179.986 -180.0065 0.0047 179.968 -0.0758 -0.0227 -180.0665 -0.0023 180.0056 179.9886 -0.0035 180.0466 0.0557 0.0355 180.0445 -0.0131 179.9714 179.998 -0.0175 0.0749 -179.962 180.1234 0.0864 -0.013 -180.0568 180.0183 -0.0255 -0.0808 -180.0368 -180.0896 -0.0456 0.0081 -179.9913 -180.0 0.0006 0.0188 -179.9727 -179.9651 0.0434 -0.0164 179.9752 -180.0169 -0.0254 0.7072 -119.2401 120.7363 -179.365 60.6877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-0.688279"
                                 y3="-2.131731"
                                 z3="0.228404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.540446"
                                 y3="2.711807"
                                 z3="0.670854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.011398"
                                 y3="2.558623"
                                 z3="-0.530986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.15396"
                                 y3="-1.737416"
                                 z3="0.633049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.472951"
                                 y3="0.346658"
                                 z3="-0.102028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.214484"
                                 y3="-0.817476"
                                 z3="0.021429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.871782"
                                 y3="0.42761"
                                 z3="0.084824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.270025"
                                 y3="-0.882184"
                                 z3="0.088117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.043612"
                                 y3="0.251537"
                                 z3="-0.018886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.086284"
                                 y3="1.680214"
                                 z3="0.248697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.40931"
                                 y3="1.579957"
                                 z3="-0.150382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.965854"
                                 y3="-1.991563"
                                 z3="-0.105762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.267196"
                                 y3="0.488234"
                                 z3="0.023326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.363157"
                                 y3="-1.923645"
                                 z3="-0.177969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.012709"
                                 y3="-0.689555"
                                 z3="-0.114732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.42364"
                                 y3="-0.582458"
                                 z3="0.262094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.848412"
                                 y3="-0.126254"
                                 z3="0.165049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.453634"
                                 y3="-2.958431"
                                 z3="-0.144672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.767307"
                                 y3="1.459121"
                                 z3="0.08783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.784636"
                                 y3="1.282578"
                                 z3="-0.419393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.942623"
                                 y3="-2.842436"
                                 z3="-0.281295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.100738"
                                 y3="-0.638818"
                                 z3="-0.168476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.754872"
                                 y3="-2.226137"
                                 z3="0.420765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.525364"
                                 y3="-0.942522"
                                 z3="0.477872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.137214"
                                 y3="0.148736"
                                 z3="-0.859824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.064041"
                                 y3="0.731348"
                                 z3="0.819293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.350032 0.000000 4.762405 2.824853 0.000000 2.529586 6.467957 4.939787 0.000000 3.071913 4.722143 2.685690 2.312461 0.000000 2.321769 3.603310 4.081392 4.505960 3.868802 0.000000 3.622810 2.381338 3.637742 5.499634 4.349502 1.409361 0.000000 1.325136 4.066222 3.573804 3.057033 2.529642 1.487414 2.510559 0.000000 2.422268 3.634010 2.363457 2.972292 1.434911 2.498682 2.922547 1.376666 0.000000 4.204808 1.203604 2.404117 5.459633 3.817006 2.511283 1.487575 2.903660 2.578600 0.000000 3.741381 2.399388 1.210436 4.376281 2.404575 2.900674 2.566438 2.477584 1.477948 1.551166 0.000000 2.678756 4.786000 5.454268 5.179086 5.016999 1.399720 2.428491 2.503491 3.754455 3.792259 4.289423 0.000000 4.748901 2.888812 4.785409 6.823234 5.743261 2.432799 1.398084 3.793966 4.317508 2.495593 3.839105 2.803489 0.000000 4.077079 5.052741 6.273124 6.570026 6.262603 2.424905 2.796723 3.788859 4.916944 4.284156 5.148543 1.400815 2.422166 0.000000 4.929189 4.277674 5.997131 7.281369 6.567928 2.804455 2.423107 4.291860 5.144047 3.783100 4.970534 2.425886 1.400727 1.396028 0.000000 3.143816 5.971718 4.039094 1.242684 1.378278 4.650306 5.393807 3.172600 2.537525 5.045719 3.732608 5.582790 6.780168 6.932031 7.446661 0.000000 4.618729 7.009132 4.734523 2.384541 2.436758 6.103861 6.743457 4.641010 3.827932 6.204107 4.766160 7.070144 8.140072 8.412975 8.883414 1.499171 0.000000 2.326029 5.729242 6.055040 4.829664 5.132592 2.160664 3.419472 2.708504 4.068901 4.669766 4.905870 1.094859 3.898298 2.172135 3.420170 5.440451 6.916136 0.000000 5.724179 2.620696 4.942455 7.643236 6.341486 3.421141 2.158017 4.667093 4.961309 2.694929 4.185149 3.897426 1.094026 3.417176 2.172110 7.477174 8.760707 4.992184 0.000000 4.058554 4.683766 2.187491 3.219379 1.036250 4.538448 4.761033 3.356640 2.062672 3.948225 2.408936 5.778020 6.119776 6.937832 7.084210 2.085931 2.566233 6.002046 6.573918 0.000000 4.712764 6.125901 7.333219 7.240068 7.166732 3.410989 3.887882 4.661057 5.874016 5.375307 6.205966 2.159262 3.412090 1.091162 2.160452 7.724287 9.211903 2.495433 4.320924 7.892454 0.000000 5.991579 4.960528 6.907478 8.365967 7.637823 3.894991 3.409925 5.382394 6.210326 4.654867 5.940027 3.414872 2.160766 2.161032 1.090536 8.535431 9.967926 4.322330 2.499016 8.119966 2.491965 0.000000 1.087904 5.941797 4.934826 1.497117 2.721805 3.310720 4.506423 2.030181 2.614967 4.833358 4.077143 3.765111 5.722494 5.161802 5.992732 2.347689 3.747651 3.339234 6.647288 3.751981 5.773574 7.061599 0.000000 4.987368 7.957200 5.801009 2.505892 3.363851 6.756443 7.533228 5.270117 4.664616 7.116541 5.738607 7.586795 8.919797 8.966523 9.559812 2.143234 1.105629 7.290944 9.605923 3.642492 9.686526 10.650073 3.983408 0.000000 5.116424 7.314605 4.789368 3.117617 2.776999 6.484924 7.077864 5.064673 4.180350 6.504319 4.990469 7.456746 8.457501 8.775876 9.218405 2.174783 1.099723 7.321558 9.050174 2.648434 9.577330 10.291446 4.326681 1.769445 0.000000 5.262477 6.896630 4.646085 3.126962 2.776791 6.515775 6.981214 5.110841 4.134805 6.249194 4.829796 7.595353 8.372704 8.891636 9.234650 2.174275 1.100006 7.551409 8.891423 2.652147 9.752088 10.304163 4.456023 1.769528 1.778827 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8672368 0.3375142 0.2481262</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="188">1.13224 0.85948 0.94205 0.89359 1.17396 1.08639 1.21286 0.34643 0.28745 0.47483 1.13247 0.85916 0.98002 0.84189 1.29374 1.13982 0.96152 0.36433 0.22374 0.30400 1.13244 0.85921 0.97330 0.85107 1.24703 1.16527 0.99313 0.36030 0.25682 0.32839 1.13234 0.85940 0.95515 0.86320 1.28439 1.06881 1.08777 0.44111 0.22405 0.40046 1.15915 0.83113 0.82422 0.74329 0.95829 1.02780 1.13188 0.12511 0.20388 0.43201 1.17431 0.81374 0.75503 0.46211 0.89539 0.94255 0.78710 -0.13920 -0.19240 0.21954 1.17428 0.81375 0.75236 0.45854 0.93187 0.91097 0.79507 -0.08382 -0.23810 0.21545 1.17440 0.81378 0.77774 0.28839 0.93771 0.83557 0.77659 0.04962 0.04073 0.18018 1.17419 0.81406 0.74279 0.33314 0.79362 0.93117 0.90951 -0.06326 -0.03889 0.26109 1.17451 0.81366 0.78927 0.38606 0.91623 0.88288 0.71494 0.22374 0.09009 0.15223 1.17447 0.81371 0.78321 0.38848 0.91279 0.88033 0.73572 0.14032 0.15265 0.15660 1.17435 0.81398 0.75444 0.54950 0.93168 0.95166 0.74309 0.03692 0.17942 0.22006 1.17437 0.81397 0.75615 0.55072 0.92659 0.95777 0.73574 0.07001 0.17295 0.21438 1.17440 0.81409 0.75815 0.52545 0.93118 0.94317 0.74052 0.01810 0.08712 0.23207 1.17439 0.81412 0.75696 0.52240 0.95090 0.91813 0.75122 0.15435 -0.04957 0.23470 1.17451 0.81418 0.79629 0.21305 0.92022 0.83912 0.74024 0.02416 0.05890 0.14168 1.17414 0.81431 0.72480 0.72218 0.86947 0.95080 0.93956 0.14411 0.24481 0.21301 0.50955 0.19838 0.51192 0.20633 0.47548 0.16744 0.51695 0.24116 0.51702 0.24046 0.41063 0.18779 0.50196 0.22916 0.50517 0.24293 0.50518 0.24035</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3444 -2.6774 -0.9988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1580</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.4915 -113.0748 -99.6961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3824 -0.5558 1.2512</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">25.2627 -19.3207 -5.9420 -10.3824 -0.5558 1.2512</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-29.4632 -35.9696 -19.5950 18.1702 12.7359 -18.9478 -9.4726 10.4180 -13.8929 -9.3139</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3186.3683 -1543.9813 -153.8513 -105.1995 48.0480 -59.3366 13.5881 55.8615 9.6946 -889.1757 -714.1687 -274.6387 21.0586 -2.1579 6.6306</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.748047"
                                 y3="-2.184418"
                                 z3="0.106701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.629831"
                                 y3="2.838901"
                                 z3="-0.084133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.185595"
                                 y3="2.617202"
                                 z3="-0.002056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.197262"
                                 y3="-1.883742"
                                 z3="0.162449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.466896"
                                 y3="0.336876"
                                 z3="0.090696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.220445"
                                 y3="-0.832827"
                                 z3="0.021978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.878546"
                                 y3="0.432203"
                                 z3="-0.027573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.257655"
                                 y3="-0.927693"
                                 z3="0.062353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.037896"
                                 y3="0.24256"
                                 z3="0.053769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.090409"
                                 y3="1.698812"
                                 z3="-0.039992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.440649"
                                 y3="1.573999"
                                 z3="0.003909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.993427"
                                 y3="-2.018303"
                                 z3="0.032554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.291055"
                                 y3="0.492852"
                                 z3="-0.065682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.403911"
                                 y3="-1.947712"
                                 z3="-0.005707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.056338"
                                 y3="-0.692857"
                                 z3="-0.054725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.444519"
                                 y3="-0.61284"
                                 z3="0.138904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.875122"
                                 y3="-0.114868"
                                 z3="0.163041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.474991"
                                 y3="-2.979707"
                                 z3="0.070589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.764969"
                                 y3="1.478951"
                                 z3="-0.103779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.737371"
                                 y3="1.338843"
                                 z3="0.073337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.992998"
                                 y3="-2.870833"
                                 z3="0.002715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.149521"
                                 y3="-0.641509"
                                 z3="-0.083882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.843066"
                                 y3="-2.192207"
                                 z3="0.135051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.5503"
                                 y3="-0.979998"
                                 z3="0.213012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.107401"
                                 y3="0.470128"
                                 z3="-0.744987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.056161"
                                 y3="0.533983"
                                 z3="1.038658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.560976 0.000000 4.822741 2.825334 0.000000 2.468232 6.757587 4.932785 0.000000 3.051495 4.803527 2.617293 2.338745 0.000000 2.389338 3.696003 4.206222 4.543158 3.869032 0.000000 3.709949 2.420176 3.763486 5.582431 4.348096 1.426833 0.000000 1.349744 4.215601 3.664901 3.092788 2.545718 1.481691 2.533921 0.000000 2.444798 3.725154 2.379886 3.032463 1.432585 2.501514 2.923733 1.406535 0.000000 4.298943 1.262033 2.454603 5.591046 3.811348 2.535733 1.491848 2.954027 2.580532 0.000000 3.772367 2.427883 1.281895 4.424932 2.375644 2.924443 2.585218 2.509056 1.460109 1.536764 0.000000 2.747503 4.872191 5.620969 5.194058 5.044278 1.415263 2.453934 2.501538 3.781650 3.825917 4.339375 0.000000 4.848901 2.874709 4.955533 6.913646 5.762186 2.460190 1.414325 3.824616 4.337826 2.509550 3.885786 2.828319 0.000000 4.160218 5.105406 6.473177 6.603624 6.300398 2.451787 2.826873 3.801597 4.952825 4.318634 5.213749 1.412767 2.443908 0.000000 5.033183 4.285104 6.199769 7.353917 6.605610 2.840382 2.451383 4.321967 5.180541 3.810122 5.036364 2.453574 1.411271 1.415177 0.000000 3.121195 6.141115 3.944082 1.294945 1.363829 4.671611 5.427232 3.203294 2.555541 5.093261 3.718027 5.617642 6.828790 6.978810 7.503783 0.000000 4.617246 7.148445 4.593917 2.438059 2.451297 6.139324 6.778470 4.689544 3.855386 6.238447 4.747858 7.128609 8.191953 8.481166 8.952792 1.514987 0.000000 2.361289 5.822723 6.197531 4.799951 5.151563 2.162464 3.437095 2.685683 4.086305 4.695601 4.940684 1.092941 3.921138 2.188964 3.450904 5.459699 6.967051 0.000000 5.816519 2.531534 5.080753 7.736359 6.338636 3.440165 2.158723 4.690527 4.961956 2.684340 4.208070 3.922720 1.094732 3.447028 2.191815 7.510740 8.789917 5.015380 0.000000 4.046220 4.620327 2.011938 3.256455 1.037977 4.514764 4.705196 3.359508 2.022483 3.846339 2.309773 5.801082 6.089085 6.965848 7.092158 2.076879 2.586755 6.032734 6.506261 0.000000 4.791605 6.180061 7.545620 7.259456 7.213000 3.441060 3.921973 4.674120 5.916563 5.413732 6.278037 2.173932 3.436827 1.095101 2.179654 7.773914 9.287874 2.521273 4.357059 7.938780 0.000000 6.099033 4.949896 7.124577 8.442311 7.680985 3.935156 3.443154 5.416719 6.251773 4.685661 6.013832 3.445293 2.177385 2.181613 1.094776 8.596975 10.041504 4.358119 2.532535 8.133240 2.512953 0.000000 1.095414 6.117279 4.856077 1.389153 2.605263 3.353476 4.556794 2.029239 2.565736 4.876059 4.020980 3.841801 5.797331 5.254556 6.089913 2.249237 3.675525 3.410838 6.707050 3.643063 5.876877 7.165813 0.000000 4.952127 8.137971 5.660102 2.521130 3.355071 6.775038 7.565708 5.295047 4.677798 7.165128 5.716219 7.616985 8.967526 9.009006 9.614657 2.138834 1.098551 7.305740 9.639556 3.648165 9.731085 10.709290 3.901168 0.000000 5.174549 7.172037 4.532377 3.164297 2.772794 6.505963 7.022790 5.111334 4.153393 6.357636 4.853654 7.564300 8.425915 8.878903 9.262997 2.172386 1.104848 7.476257 8.952532 2.653557 9.723083 10.338146 4.303299 1.793541 0.000000 5.178619 7.160712 4.517097 3.173113 2.764376 6.503659 7.016934 5.110315 4.147455 6.348278 4.843067 7.564596 8.420052 8.878193 9.259496 2.173051 1.104757 7.479246 8.944857 2.637505 9.723848 10.334303 4.309594 1.793880 1.785523 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8484046 0.3345402 0.2402979</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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6531 LenP2D= 22014.</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= 188 RedAO= T EigKep= 1.30D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-817.002689039860</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.085647940284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082958900424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.209285812267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123637871983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.619247966013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.590037846254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.274269057626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.655021091613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.314234177872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039965120246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.324358193982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010124016110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325365750741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001007556759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325434671493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068920752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325443547435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008875942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325445735905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002188470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457544188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011808284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457761873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457652429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457809787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457820732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457821791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457821800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457821851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.325457821809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</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">-817.325457822</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.144393689734e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.206029852922e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.426438472545e+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=161326691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126890 IEndB=      126890 NGot=   939524096 MDV=   781572946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572946 LenY=   781537161</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.28931147e-01 -1.05335484e+00 -3.92950052e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032004603 -0.034957139 0.003987370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031746165 0.072815846 0.026511473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049059328 0.071869376 -0.023673617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017380245 -0.055943949 0.016711341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501546 -0.003137095 0.000089713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011812125 0.007255399 -0.001014044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000286012 0.006873262 0.001273733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021270258 0.000395756 0.002031752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009891614 0.021971159 -0.000782286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031665773 -0.069367589 -0.027035993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043056218 -0.071044732 0.021279338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004577220 -0.013382437 -0.000091613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008388469 0.007777340 0.001486278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553875 -0.010753867 -0.001003561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012654602 0.005129469 -0.000330641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005661707 0.049900141 -0.019635273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018647609 -0.001718144 0.002584760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000428639 0.002169254 0.000494778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000957482 0.001159620 0.000296176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002754743 -0.003103969 0.002981917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001458274 -0.002223980 -0.000336959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003167582 -0.000047776 -0.000372260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012827429 0.011498380 -0.002191744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004581162 0.000568675 -0.000535941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001747900 0.002347434 -0.003677402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001906734 0.003949566 0.000952702</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072815846</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022823853</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348194855553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236203133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041347580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348234288520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001914613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236556083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002267563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236593956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236732567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236736852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236736970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236737061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348236737064</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">-817.348236737</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.136247234148e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.183786183857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.415754544521e+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=161326691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126890 IEndB=      126890 NGot=   939524096 MDV=   781572946</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572946 LenY=   781537161</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.798373 -18.785971 -18.778430 -18.770585 -14.074420 -10.048931 -10.016764 -10.008872 -10.000836 -9.974230 -9.952682 -9.944050 -9.936818 -9.934606 -9.933778 -9.931962 -9.929783 -1.007154 -0.979190 -0.978003 -0.954689 -0.891324 -0.815670 -0.760391 -0.722628 -0.713740 -0.685925 -0.645929 -0.621272 -0.579926 -0.566502 -0.552268 -0.516824 -0.511757 -0.485283 -0.465101 -0.445847 -0.442505 -0.425677 -0.418786 -0.414814 -0.404572 -0.395460 -0.385145 -0.381534 -0.377092 -0.373339 -0.367496 -0.348549 -0.346757 -0.331317 -0.326621 -0.326243 -0.297509 -0.262516 -0.254702 -0.254120 -0.244145 -0.214993 -0.207273 -0.152649 -0.093592 -0.067862 -0.048246 -0.012189 0.038134 0.045002 0.077745 0.089730 0.091030 0.104173 0.112987 0.118048 0.126632 0.131798 0.140123 0.152989 0.157883 0.168531 0.174455 0.181575 0.191614 0.204035 0.211950 0.222842 0.224215 0.231179 0.235588 0.249562 0.261104 0.266284 0.273084 0.278116 0.281777 0.294012 0.301529 0.308148 0.313831 0.322734 0.326538 0.333685 0.344946 0.353915 0.356680 0.359949 0.373553 0.373825 0.388902 0.390180 0.406359 0.409577 0.421672 0.424951 0.430522 0.450322 0.474804 0.484179 0.496791 0.498385 0.508916 0.531892 0.549491 0.556578 0.561483 0.561626 0.580919 0.591749 0.604844 0.639137 0.665933 0.666848 0.690971 0.698632 0.721291 0.728114 0.754915 0.788409 0.789270 0.809813 0.828800 0.842166 0.858617 0.864998 0.902332 0.907308 0.939874 0.943860 0.970927 0.990240 1.005952 1.024766 1.029862 1.050868 1.062637 1.084224 1.089736 1.118000 1.130590 1.145316 1.151744 1.201871 1.213926 1.241808 1.262072 1.314600 1.416557 1.470214 1.606618 1.670011 1.714016 1.804803 22.219551 22.365970 22.446518 22.547747 22.554017 22.558700 22.587663 22.621203 22.664011 22.673793 22.715073 22.763676 31.461181 41.501419 41.524672 41.535295 41.564632</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.115177 29.116529 29.116623 29.117273 22.044194 15.959015 15.955479 15.954142 15.953822 15.953860 15.952571 15.952107 15.955570 15.955476 15.954098 15.953884 15.954814 2.380160 2.536193 2.607158 2.662608 2.247266 1.558481 1.676095 1.597971 1.696035 1.644730 1.853383 1.628568 1.586205 1.637223 1.642005 1.592787 1.690968 1.555989 1.677365 1.541733 1.146019 1.614013 1.607938 1.145255 1.295100 1.856957 1.624750 2.001122 1.481259 2.125638 1.285113 1.773547 1.490970 1.760605 1.692147 1.815431 2.046466 1.479902 2.560582 1.303639 2.478699 2.357661 1.891991 2.016110 1.735828 1.826525 1.736474 2.015183 1.954649 1.616625 1.638315 1.582698 1.441855 1.627339 1.223239 2.139951 1.336771 1.600874 1.209513 1.390145 1.163053 2.405564 2.243640 1.492732 1.474078 2.154540 1.694344 1.199053 1.600712 1.682590 1.234255 1.528256 1.273252 1.647346 1.543594 1.802373 1.317702 2.123915 1.278758 2.130372 2.056127 2.024594 1.400057 1.924175 2.112646 1.573991 1.667623 1.417358 2.398827 2.634112 2.015328 1.549453 1.467784 2.323692 1.457496 2.777364 2.357550 2.748021 2.569591 2.779925 1.545499 2.546813 3.111974 2.532119 1.873211 1.936193 2.280150 2.042534 2.066863 2.408952 3.241514 2.353416 2.509970 2.578674 2.828009 2.318655 2.570552 2.627011 2.423579 2.682478 2.604109 2.514172 2.475277 2.644704 2.576106 2.628481 2.734191 2.543002 2.923492 2.733362 2.885199 2.896168 2.712987 2.883429 2.525708 2.814273 2.843171 2.803937 3.013250 2.820113 2.842656 2.872158 2.826889 3.012184 2.877496 2.710628 2.869509 2.859694 3.760452 2.940157 5.215331 5.163937 5.157427 5.228527 57.417857 57.404463 57.410406 57.409315 57.408351 57.407130 57.387373 57.394416 57.401068 57.396457 57.389224 57.380649 80.072872 105.845222 105.844607 105.844494 105.840961</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.136247234148D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3349.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T13:43:24.000+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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.409277 -0.100691 -0.166970 -0.316683 -0.436759 0.281825 0.269624 0.125283 0.142569 -0.143613 -0.138294 -0.355113 -0.372646 -0.224258 -0.227588 0.277651 -0.797187 0.292067 0.281751 0.357077 0.241889 0.242516 0.401577 0.268882 0.251896 0.254472</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-10.04893 -10.01676 -10.00887 -10.00084 -9.97423 -9.95268 -9.94405 -9.93682 -9.93461 -9.93378 -9.93196 -9.92978 -1.00715 -0.97919 -0.97800 -0.95469 -0.89132 -0.81567 -0.76039 -0.72263 -0.71374 -0.68592 -0.64593 -0.62127 -0.57993 -0.56650 -0.55227 -0.51682 -0.51176 -0.48528 -0.46510 -0.44585 -0.44251 -0.42568 -0.41879 -0.41481 -0.40457 -0.39546 -0.38515 -0.38153 -0.37709 -0.37334 -0.36750 -0.34855 -0.34676 -0.33132 -0.32662 -0.32624 -0.29751 -0.26252 -0.25470 -0.25412 -0.24415 -0.21499 -0.20727</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.15265 -0.09359 -0.06786 -0.04825 -0.01219 0.03813 0.04500 0.07775 0.08973 0.09103 0.10417 0.11299 0.11805 0.12663 0.13180 0.14012 0.15299 0.15788 0.16853 0.17445 0.18158 0.19161 0.20403 0.21195 0.22284 0.22422 0.23118 0.23559 0.24956 0.26110 0.26628 0.27308 0.27812 0.28178 0.29401 0.30153 0.30815 0.31383 0.32273 0.32654 0.33368 0.34495 0.35391 0.35668 0.35995 0.37355 0.37383 0.38890 0.39018 0.40636 0.40958 0.42167 0.42495 0.43052 0.45032 0.47480 0.48418 0.49679 0.49838 0.50892 0.53189 0.54949 0.55658 0.56148 0.56163 0.58092 0.59175 0.60484 0.63914 0.66593 0.66685 0.69097 0.69863 0.72129 0.72811 0.75491 0.78841 0.78927 0.80981 0.82880 0.84217 0.85862 0.86500 0.90233 0.90731 0.93987 0.94386 0.97093 0.99024 1.00595 1.02477 1.02986 1.05087 1.06264 1.08422 1.08974 1.11800 1.13059 1.14532 1.15174 1.20187 1.21393 1.24181 1.26207 1.31460 1.41656 1.47021 1.60662 1.67001 1.71402 1.80480 22.21955 22.36597 22.44652 22.54775 22.55402 22.55870 22.58766 22.62120 22.66401 22.67379 22.71507 22.76368 31.46118 41.50142 41.52467 41.53529 41.56463</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.79837 -18.78597 -18.77843 -18.77058 -14.07442 -10.04893 -10.01676 -10.00887 -10.00084 -9.97423 -9.95268 -9.94405 -9.93682 -9.93461 -9.93378 -9.93196 -9.92978 -1.00715 -0.97919 -0.97800 -0.95469 -0.89132 -0.81567 -0.76039 -0.72263 -0.71374 -0.68592 -0.64593 -0.62127 -0.57993 -0.56650 -0.55227 -0.51682 -0.51176 -0.48528 -0.46510 -0.44585 -0.44251 -0.42568 -0.41879 -0.41481 -0.40457 -0.39546 -0.38515 -0.38153 -0.37709 -0.37334 -0.36750 -0.34855 -0.34676 -0.33132 -0.32662 -0.32624 -0.29751 -0.26252 -0.25470 -0.25412 -0.24415 -0.21499 -0.20727 -0.15265 -0.09359 -0.06786 -0.04825 -0.01219 0.03813 0.04500 0.07775 0.08973 0.09103 0.10417 0.11299 0.11805 0.12663 0.13180 0.14012 0.15299 0.15788 0.16853 0.17445 0.18158 0.19161 0.20403 0.21195 0.22284 0.22422 0.23118 0.23559 0.24956 0.26110 0.26628 0.27308 0.27812 0.28178 0.29401 0.30153 0.30815 0.31383 0.32273 0.32654 0.33368 0.34495 0.35391 0.35668 0.35995 0.37355 0.37383 0.38890 0.39018 0.40636 0.40958 0.42167 0.42495 0.43052 0.45032 0.47480 0.48418 0.49679 0.49838 0.50892 0.53189 0.54949 0.55658 0.56148 0.56163 0.58092 0.59175 0.60484 0.63914 0.66593 0.66685 0.69097 0.69863 0.72129 0.72811 0.75491 0.78841 0.78927 0.80981 0.82880 0.84217 0.85862 0.86500 0.90233 0.90731 0.93987 0.94386 0.97093 0.99024 1.00595 1.02477 1.02986 1.05087 1.06264 1.08422 1.08974 1.11800 1.13059 1.14532 1.15174 1.20187 1.21393 1.24181 1.26207 1.31460 1.41656 1.47021 1.60662 1.67001 1.71402 1.80480 22.21955 22.36597 22.44652 22.54775 22.55402 22.55870 22.58766 22.62120 22.66401 22.67379 22.71507 22.76368 31.46118 41.50142 41.52467 41.53529 41.56463</array>
                        <matrix cols="188"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="188">0.58054 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07339 0.03384 -0.09247 0.00239 0.01012 0.01999 0.02713 0.00172 0.01581 0.00673 0.02745 -0.00872 -0.01060 -0.00040 0.00851 -0.00765 -0.01623 0.01909 0.00473 0.01317 0.00000 -0.00162 0.01539 0.00004 -0.00850 -0.01003 -0.00739 -0.00713 0.00001 -0.00129 -0.00002 -0.02636 0.00006 -0.02148 0.00017 0.02393 -0.00002 -0.00001 -0.00341 0.00003 0.00109 0.00089 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00018 -0.01993 0.02920 0.02518 -0.00469 0.03568 0.00245 0.00009 0.01574 -0.01292 0.00613 -0.00935 0.00043 0.01232 0.02512 0.00707 -0.01165 -0.00439 0.00896 -0.00046 0.00914 0.00972 0.00007 0.00400 0.00000 -0.00808 0.00762 -0.00782 0.00003 -0.01037 -0.00004 -0.01606 -0.00954 0.01320 0.00002 0.00118 -0.00226 0.00587 -0.00316 -0.00001 -0.00291 -0.00211 0.00233 -0.00006 -0.00013 0.01103 -0.00005 0.00811 0.00677 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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13230 0.85941 0.94551 0.90238 1.17448 1.07817 1.19991 0.31967 0.30296 0.47765 1.13258 0.85907 0.98390 0.86595 1.30513 1.12013 0.92371 0.37566 0.23720 0.32946 1.13256 0.85912 0.97575 0.88318 1.22106 1.14722 0.98744 0.36179 0.28677 0.36676 1.13241 0.85934 0.95587 0.88787 1.27247 1.04007 1.10334 0.43083 0.22706 0.43768 1.15914 0.83111 0.82578 0.74224 0.96386 1.02565 1.13499 0.11214 0.18245 0.45525 1.17433 0.81376 0.75324 0.48096 0.89435 0.93570 0.78390 -0.22141 -0.21367 0.22636 1.17432 0.81377 0.75094 0.48450 0.92557 0.90188 0.79023 -0.08836 -0.31556 0.22858 1.17446 0.81378 0.77692 0.32683 0.93217 0.83130 0.75610 0.03962 0.07805 0.18323 1.17422 0.81404 0.74550 0.32412 0.79068 0.93013 0.90197 -0.06735 -0.06152 0.26748 1.17459 0.81367 0.78773 0.40856 0.91405 0.88189 0.68305 0.28916 0.05052 0.17963 1.17451 0.81373 0.77902 0.40965 0.90692 0.87433 0.72299 0.16053 0.14538 0.18710 1.17438 0.81398 0.75553 0.56177 0.92730 0.95147 0.73383 0.04450 0.18346 0.22128 1.17439 0.81397 0.75702 0.56764 0.92001 0.96275 0.72335 0.06920 0.17564 0.20953 1.17443 0.81411 0.75847 0.53923 0.92588 0.93937 0.73134 0.02133 0.08255 0.23520 1.17442 0.81413 0.75673 0.53849 0.94904 0.91173 0.74190 0.15140 -0.04525 0.23778 1.17456 0.81421 0.79509 0.24149 0.91475 0.83445 0.72097 0.02741 0.04813 0.15747 1.17416 0.81433 0.72551 0.72490 0.86031 0.95211 0.93683 0.14041 0.23781 0.20402 0.50995 0.19163 0.50984 0.19590 0.46937 0.16372 0.51466 0.24383 0.51449 0.24191 0.41861 0.20040 0.50401 0.22412 0.50299 0.24509 0.50312 0.24563</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.392427 -0.132774 -0.221652 -0.346926 -0.432616 0.372488 0.334129 0.087533 0.180727 -0.182855 -0.174159 -0.367515 -0.373498 -0.221908 -0.230373 0.271468 -0.770380 0.298415 0.294269 0.366913 0.241515 0.243604 0.380992 0.271867 0.251920 0.251244</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.87722554e-01 -1.16475126e+00 3.84986920e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7313 -2.9605 0.0979</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0511</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.1269 -117.4541 -98.3868</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.2665 -0.4965 0.7064</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.5290 -22.7982 -3.7308 -12.2665 -0.4965 0.7064</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.2019 -39.7397 -9.9499 25.3757 12.1612 -2.4999 -10.1185 13.8547 -2.7165 -1.2341</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3230.9402 -1670.7983 -108.8952 -138.2143 31.4709 -88.1117 23.1533 51.4010 18.2612 -937.5027 -713.5690 -268.3687 10.1517 21.0271 11.1661</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-817.3482367</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.831E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.712E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.7236651,-16.9498989,-2.7737662,-9.1198274,-0.3691667,0.5251626</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2877226 -1.1647513 0.0384987</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="-0.74804693"
                        y3="-2.18441771"
                        z3="0.10670146">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000179366 0.000006479 0.000015994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001616 -0.000026666 -0.000004108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000066432 -0.000058764 -0.000025856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032742 0.000171102 0.000004377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000041960 -0.000028664 -0.000038971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014121 -0.000071328 -0.000063044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000939 0.000027274 -0.000005811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000015262 0.000123805 0.000084059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000120437 -0.000113367 0.000007363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000052529 0.000044124 -0.000034979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000041850 0.000091671 0.000098803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000861 0.000030295 -0.000024480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011447 -0.000027733 -0.000000866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005140 0.000016657 0.000003707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017590 0.000001097 0.000003469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000050048 -0.000260814 -0.000048236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000032916 0.000002538 0.000047463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004398 -0.000000975 0.000003439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006721 0.000008254 0.000004676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001996 0.000050450 0.000001018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000291 0.000006927 0.000008496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003559 0.000006555 -0.000016420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000093295 0.000012961 -0.000006759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003395 -0.000008791 0.000005495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000011873 -0.000013429 -0.000002343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013013 0.000010342 -0.000016487</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.62983104"
                        y3="2.83890073"
                        z3="-0.08413338"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.18559494"
                        y3="2.61720222"
                        z3="-0.00205618"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.19726206"
                        y3="-1.88374207"
                        z3="0.16244886"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.46689628"
                        y3="0.336876"
                        z3="0.09069595"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22044469"
                        y3="-0.83282664"
                        z3="0.02197756"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8785456"
                        y3="0.43220323"
                        z3="-0.02757292"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25765532"
                        y3="-0.92769256"
                        z3="0.06235298"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.03789615"
                        y3="0.24256012"
                        z3="0.05376867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.09040939"
                        y3="1.69881154"
                        z3="-0.03999245"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.44064856"
                        y3="1.57399871"
                        z3="0.00390873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99342742"
                        y3="-2.01830294"
                        z3="0.03255354"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29105519"
                        y3="0.4928523"
                        z3="-0.06568248"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40391052"
                        y3="-1.9477121"
                        z3="-0.00570722"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05633838"
                        y3="-0.69285734"
                        z3="-0.05472473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4445191"
                        y3="-0.61283977"
                        z3="0.13890385"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.87512242"
                        y3="-0.11486768"
                        z3="0.16304102"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.47499132"
                        y3="-2.97970686"
                        z3="0.07058858"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76496945"
                        y3="1.47895137"
                        z3="-0.10377859"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.73737124"
                        y3="1.33884342"
                        z3="0.07333675"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.99299753"
                        y3="-2.87083307"
                        z3="0.00271489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.14952119"
                        y3="-0.64150928"
                        z3="-0.08388167"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.84306642"
                        y3="-2.19220744"
                        z3="0.13505128"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.55030012"
                        y3="-0.97999843"
                        z3="0.21301194"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.10740131"
                        y3="0.47012817"
                        z3="-0.74498686"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.05616088"
                        y3="0.53398308"
                        z3="1.03865842"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278374</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H9NO4)]</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="-0.74805"
                        y3="-2.18442"
                        z3="0.1067"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.62983"
                        y3="2.8389"
                        z3="-0.08413"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.1856"
                        y3="2.6172"
                        z3="-0.00206"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.19726"
                        y3="-1.88374"
                        z3="0.16245"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4669"
                        y3="0.33688"
                        z3="0.0907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.22045"
                        y3="-0.83283"
                        z3="0.02198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.87855"
                        y3="0.4322"
                        z3="-0.02757"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.25766"
                        y3="-0.92769"
                        z3="0.06235"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0379"
                        y3="0.24256"
                        z3="0.05377"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.09041"
                        y3="1.69881"
                        z3="-0.03999"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.44065"
                        y3="1.5740"
                        z3="0.00391"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.99343"
                        y3="-2.0183"
                        z3="0.03255"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29106"
                        y3="0.49285"
                        z3="-0.06568"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40391"
                        y3="-1.94771"
                        z3="-0.00571"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.05634"
                        y3="-0.69286"
                        z3="-0.05473"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.44452"
                        y3="-0.61284"
                        z3="0.1389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.87512"
                        y3="-0.11487"
                        z3="0.16304"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.47499"
                        y3="-2.97971"
                        z3="0.07059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.76497"
                        y3="1.47895"
                        z3="-0.10378"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.73737"
                        y3="1.33884"
                        z3="0.07334"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9930"
                        y3="-2.87083"
                        z3="0.00272"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.14952"
                        y3="-0.64151"
                        z3="-0.08388"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.84307"
                        y3="-2.19221"
                        z3="0.13505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.5503"
                        y3="-0.9800"
                        z3="0.21301"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.1074"
                        y3="0.47013"
                        z3="-0.74499"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.05616"
                        y3="0.53398"
                        z3="1.03866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
               </bondArray>
               <formula concise="C12H9NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.1326999999999</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/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6600.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=000278374-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278374</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 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 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="26">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000268 0.000057 0.018228 0.004174</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.171592e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1137.0586968023</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.748047"
                                 y3="-2.184418"
                                 z3="0.106701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.629831"
                                 y3="2.838901"
                                 z3="-0.084133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.185595"
                                 y3="2.617202"
                                 z3="-0.002056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.197262"
                                 y3="-1.883742"
                                 z3="0.162449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.466896"
                                 y3="0.336876"
                                 z3="0.090696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.220445"
                                 y3="-0.832827"
                                 z3="0.021978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.878546"
                                 y3="0.432203"
                                 z3="-0.027573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.257655"
                                 y3="-0.927693"
                                 z3="0.062353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.037896"
                                 y3="0.24256"
                                 z3="0.053769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.090409"
                                 y3="1.698812"
                                 z3="-0.039992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.440649"
                                 y3="1.573999"
                                 z3="0.003909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.993427"
                                 y3="-2.018303"
                                 z3="0.032554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.291055"
                                 y3="0.492852"
                                 z3="-0.065682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.403911"
                                 y3="-1.947712"
                                 z3="-0.005707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.056338"
                                 y3="-0.692857"
                                 z3="-0.054725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.444519"
                                 y3="-0.61284"
                                 z3="0.138904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.875122"
                                 y3="-0.114868"
                                 z3="0.163041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.474991"
                                 y3="-2.979707"
                                 z3="0.070589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.764969"
                                 y3="1.478951"
                                 z3="-0.103779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.737371"
                                 y3="1.338843"
                                 z3="0.073337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.992998"
                                 y3="-2.870833"
                                 z3="0.002715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.149521"
                                 y3="-0.641509"
                                 z3="-0.083882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.843066"
                                 y3="-2.192207"
                                 z3="0.135051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.5503"
                                 y3="-0.979998"
                                 z3="0.213012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.107401"
                                 y3="0.470128"
                                 z3="-0.744987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.056161"
                                 y3="0.533983"
                                 z3="1.038658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.560976 0.000000 4.822741 2.825334 0.000000 2.468232 6.757587 4.932784 0.000000 3.051495 4.803526 2.617293 2.338745 0.000000 2.389338 3.696004 4.206222 4.543159 3.869032 0.000000 3.709950 2.420176 3.763487 5.582431 4.348096 1.426833 0.000000 1.349744 4.215601 3.664901 3.092788 2.545719 1.481691 2.533922 0.000000 2.444798 3.725154 2.379886 3.032463 1.432585 2.501514 2.923733 1.406535 0.000000 4.298943 1.262033 2.454603 5.591046 3.811347 2.535734 1.491849 2.954028 2.580532 0.000000 3.772368 2.427883 1.281894 4.424932 2.375644 2.924444 2.585218 2.509057 1.460110 1.536764 0.000000 2.747503 4.872191 5.620968 5.194057 5.044277 1.415262 2.453934 2.501537 3.781649 3.825918 4.339376 0.000000 4.848900 2.874709 4.955533 6.913646 5.762186 2.460190 1.414324 3.824615 4.337826 2.509550 3.885786 2.828319 0.000000 4.160219 5.105406 6.473177 6.603624 6.300398 2.451787 2.826873 3.801597 4.952825 4.318635 5.213749 1.412768 2.443908 0.000000 5.033183 4.285104 6.199768 7.353916 6.605610 2.840381 2.451382 4.321966 5.180540 3.810122 5.036364 2.453574 1.411270 1.415177 0.000000 3.121195 6.141115 3.944081 1.294945 1.363830 4.671612 5.427232 3.203294 2.555541 5.093261 3.718027 5.617641 6.828790 6.978810 7.503782 0.000000 4.617246 7.148445 4.593917 2.438059 2.451297 6.139324 6.778470 4.689544 3.855386 6.238447 4.747857 7.128608 8.191952 8.481166 8.952791 1.514986 0.000000 2.361289 5.822724 6.197531 4.799951 5.151563 2.162464 3.437095 2.685683 4.086305 4.695601 4.940684 1.092941 3.921138 2.188965 3.450904 5.459698 6.967050 0.000000 5.816519 2.531534 5.080753 7.736358 6.338635 3.440165 2.158722 4.690527 4.961955 2.684340 4.208070 3.922720 1.094732 3.447028 2.191815 7.510739 8.789916 5.015380 0.000000 4.046219 4.620327 2.011938 3.256454 1.037977 4.514764 4.705196 3.359509 2.022482 3.846339 2.309773 5.801081 6.089084 6.965848 7.092157 2.076878 2.586755 6.032734 6.506261 0.000000 4.791606 6.180062 7.545620 7.259456 7.213000 3.441059 3.921973 4.674120 5.916563 5.413733 6.278038 2.173932 3.436827 1.095101 2.179654 7.773914 9.287874 2.521273 4.357059 7.938780 0.000000 6.099033 4.949896 7.124576 8.442311 7.680984 3.935155 3.443153 5.416718 6.251772 4.685661 6.013833 3.445294 2.177384 2.181612 1.094777 8.596975 10.041503 4.358119 2.532534 8.133239 2.512952 0.000000 1.095414 6.117279 4.856077 1.389154 2.605262 3.353476 4.556794 2.029238 2.565735 4.876058 4.020980 3.841800 5.797330 5.254556 6.089912 2.249237 3.675525 3.410838 6.707048 3.643062 5.876877 7.165813 0.000000 4.952127 8.137971 5.660102 2.521130 3.355071 6.775038 7.565709 5.295047 4.677798 7.165127 5.716219 7.616985 8.967526 9.009007 9.614657 2.138834 1.098550 7.305740 9.639555 3.648164 9.731085 10.709290 3.901168 0.000000 5.174549 7.172037 4.532376 3.164297 2.772794 6.505964 7.022790 5.111334 4.153393 6.357636 4.853653 7.564299 8.425914 8.878903 9.262997 2.172386 1.104848 7.476256 8.952532 2.653557 9.723083 10.338145 4.303298 1.793540 0.000000 5.178619 7.160712 4.517097 3.173112 2.764376 6.503660 7.016934 5.110316 4.147456 6.348278 4.843066 7.564595 8.420052 8.878194 9.259496 2.173051 1.104757 7.479246 8.944857 2.637505 9.723848 10.334303 4.309594 1.793879 1.785523 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H9NO4</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="0.68681"
                                 y3="-2.106877"
                                 z3="0.00112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.742329"
                                 y3="2.895496"
                                 z3="0.001917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.076239"
                                 y3="2.700115"
                                 z3="-0.001028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.133712"
                                 y3="-1.783094"
                                 z3="0.001636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.380892"
                                 y3="0.431172"
                                 z3="-0.002244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.295834"
                                 y3="-0.773439"
                                 z3="0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.966861"
                                 y3="0.485758"
                                 z3="0.00018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.183642"
                                 y3="-0.854427"
                                 z3="0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.952364"
                                 y3="0.323455"
                                 z3="-0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.191251"
                                 y3="1.760137"
                                 z3="0.000901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.341536"
                                 y3="1.649656"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.057105"
                                 y3="-1.966516"
                                 z3="-0.000515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.38039"
                                 y3="0.533145"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.468708"
                                 y3="-1.909167"
                                 z3="-0.000866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.133953"
                                 y3="-0.660098"
                                 z3="-0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.36832"
                                 y3="-0.509581"
                                 z3="-0.000742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.794324"
                                 y3="0.001982"
                                 z3="-0.000227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.528843"
                                 y3="-2.923312"
                                 z3="-0.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.864381"
                                 y3="1.515076"
                                 z3="0.000484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.641397"
                                 y3="1.435927"
                                 z3="-0.003351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.048675"
                                 y3="-2.838083"
                                 z3="-0.001145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.227959"
                                 y3="-0.619024"
                                 z3="-0.001527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.78222"
                                 y3="-2.104369"
                                 z3="0.001548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.478677"
                                 y3="-0.857301"
                                 z3="-0.010529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.997112"
                                 y3="0.611984"
                                 z3="0.898362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.992253"
                                 y3="0.630345"
                                 z3="-0.88706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.1326999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO4/c1-6(14)13-9-10(15)7-4-2-3-5-8(7)11(16)12(9)17/h2-5,13,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8484045 0.3345402 0.2402979</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= 7260 NPrTT= 38059 LenC2= 6531 LenP2D= 22014.</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= 188 RedAO= T EigKep= 1.30D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-817.020245317886</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.086686175579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066440857693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.213418625998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126732450418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-816.452364966185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.761053659812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.280483299051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828118332866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.318201914085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037718615034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.344095828581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025893914496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.347815319704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003719491123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348267764181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452444477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348296523498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028759317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348299608966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003085468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225668113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000073940853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348224420114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001247999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225941795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001521681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225883005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225957015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225977369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225977907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225977976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-817.348225977948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-817.348225978</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.136247601619e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.183786298125e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.415754615183e+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=161326999.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127198 IEndB=      127198 NGot=   939524096 MDV=   781572638</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572638 LenY=   781536853</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523644 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=161207703.</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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 9.48D-15 1.23D-09 XBig12= 1.21D+03 2.18D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 9.48D-15 1.23D-09 XBig12= 4.77D+02 3.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 9.48D-15 1.23D-09 XBig12= 1.41D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 9.48D-15 1.23D-09 XBig12= 8.99D-04 3.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 9.48D-15 1.23D-09 XBig12= 1.96D-07 4.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 9.48D-15 1.23D-09 XBig12= 2.57D-11 4.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.48D-15 1.23D-09 XBig12= 4.15D-15 8.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 164.34 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">242.771 13.593 188.226 0.028 0.001 62.014</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.934 53.243 616.183 0.044 -0.072 94.090</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">PT1426.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T13:49:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79837 -18.78597 -18.77843 -18.77058 -14.07442 -10.04893 -10.01676 -10.00887 -10.00084 -9.97423 -9.95268 -9.94405 -9.93682 -9.93461 -9.93378 -9.93196 -9.92978 -1.00715 -0.97919 -0.97800 -0.95469 -0.89132 -0.81567 -0.76039 -0.72263 -0.71374 -0.68592 -0.64593 -0.62127 -0.57993 -0.56650 -0.55227 -0.51682 -0.51176 -0.48528 -0.46510 -0.44585 -0.44250 -0.42568 -0.41879 -0.41481 -0.40457 -0.39546 -0.38514 -0.38153 -0.37709 -0.37334 -0.36750 -0.34855 -0.34676 -0.33132 -0.32662 -0.32624 -0.29751 -0.26252 -0.25470 -0.25412 -0.24415 -0.21499 -0.20727</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.15265 -0.09359 -0.06786 -0.04825 -0.01219 0.03813 0.04501 0.07775 0.08973 0.09103 0.10418 0.11299 0.11805 0.12663 0.13180 0.14012 0.15299 0.15788 0.16853 0.17446 0.18158 0.19161 0.20404 0.21195 0.22285 0.22422 0.23118 0.23560 0.24956 0.26111 0.26629 0.27309 0.27812 0.28178 0.29401 0.30153 0.30815 0.31383 0.32274 0.32653 0.33369 0.34495 0.35391 0.35668 0.35995 0.37355 0.37382 0.38890 0.39018 0.40636 0.40958 0.42167 0.42495 0.43052 0.45032 0.47480 0.48418 0.49680 0.49838 0.50892 0.53189 0.54949 0.55658 0.56148 0.56162 0.58092 0.59175 0.60484 0.63913 0.66593 0.66685 0.69097 0.69863 0.72129 0.72812 0.75491 0.78841 0.78927 0.80982 0.82880 0.84216 0.85861 0.86500 0.90233 0.90731 0.93988 0.94386 0.97095 0.99025 1.00595 1.02477 1.02986 1.05086 1.06264 1.08423 1.08974 1.11800 1.13059 1.14531 1.15174 1.20187 1.21392 1.24181 1.26207 1.31461 1.41655 1.47021 1.60662 1.67001 1.71402 1.80480 22.21955 22.36597 22.44652 22.54775 22.55402 22.55870 22.58766 22.62120 22.66401 22.67379 22.71507 22.76368 31.46118 41.50142 41.52467 41.53529 41.56463</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.392431 -0.132779 -0.221651 -0.346929 -0.432619 0.372478 0.334148 0.087502 0.180747 -0.182844 -0.174151 -0.367507 -0.373508 -0.221908 -0.230376 0.271467 -0.770375 0.298416 0.294270 0.366914 0.241515 0.243605 0.380993 0.271866 0.251918 0.251241</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.011438 -0.132779 -0.221651 -0.346929 -0.065706 0.372478 0.334148 0.087502 0.180747 -0.182844 -0.174151 -0.069092 -0.079238 0.019607 0.013229 0.271467 0.004649</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.99548504e-01 -1.16238553e+00 -1.36112385e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.42770898e+02 1.35933862e+01 1.88226060e+02 2.75290430e-02 1.35065674e-03 6.20135650e+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">-97.6988 -7.1658 -5.5049 -0.0007 -0.0003 0.0005 7.7937 54.5789 57.9865</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">-97.6970 54.5738 57.9713 95.6117 127.6730 161.0885 169.6443 184.9860 265.2864 291.3852 309.9275 332.8727 365.9493 381.5062 408.2184 421.7924 448.4952 471.9243 526.4234 560.2266 592.6392 600.4268 645.9794 669.4543 670.4251 727.4659 727.7694 791.1604 843.1323 867.6874 874.9924 931.3517 934.3793 949.3959 992.9885 998.2127 1011.9641 1042.7536 1042.9288 1058.7218 1091.8753 1172.7904 1184.0033 1204.9393 1222.0095 1270.1389 1281.2373 1323.5338 1346.4307 1382.7129 1393.6969 1403.2745 1439.2211 1457.3285 1465.4562 1481.2964 1493.8848 1531.0329 1566.8826 1580.3055 1603.7550 1614.4611 1636.8789 2006.6629 3000.5807 3084.5647 3140.2337 3145.4993 3153.8701 3167.6518 3181.2301 3309.6572</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">1.0336 9.5231 5.3476 6.5288 4.7555 7.3025 4.3891 5.6768 4.7866 8.4218 7.0079 5.2508 9.0373 9.1691 6.5139 4.2437 4.5678 9.1740 6.5025 4.4491 3.9702 6.2039 6.5998 5.0790 6.4114 6.5137 3.9343 1.4422 7.4510 2.2652 1.2513 5.6308 1.9321 4.2523 1.4053 2.8346 1.3704 1.6057 1.9906 3.0922 2.1522 1.1845 2.4616 1.0538 2.7110 2.2532 2.1411 3.8258 4.2878 2.2698 1.7186 3.7828 2.4156 1.0849 1.0444 2.7179 8.2106 2.8372 7.9581 5.8364 5.7029 7.9942 1.6342 1.2107 1.0386 1.0980 1.0865 1.0987 1.0912 1.0969 1.0972 1.0766</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0058 0.0167 0.0106 0.0352 0.0457 0.1116 0.0744 0.1145 0.1985 0.4213 0.3966 0.3428 0.7131 0.7863 0.6395 0.4448 0.5413 1.2038 1.0617 0.8227 0.8216 1.3178 1.6226 1.3411 1.6979 2.0310 1.2277 0.5319 3.1207 1.0048 0.5644 2.8777 0.9939 2.2582 0.8164 1.6642 0.8268 1.0286 1.2757 2.0421 1.5118 0.9599 2.0332 0.9015 2.3852 2.1417 2.0709 3.9486 4.5798 2.5568 1.9668 4.3888 2.9481 1.3575 1.3215 3.5137 10.7959 3.9183 11.5116 8.5877 8.6422 12.2767 2.5798 2.8723 5.5097 6.1553 6.3124 6.4050 6.3952 6.4848 6.5421 6.9482</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.3140 1.5493 4.1882 3.7932 0.7107 1.7472 15.4410 0.1254 5.4816 1.5184 5.1101 0.5693 2.5684 7.1202 0.3405 0.0539 6.9061 5.3391 27.0537 4.1123 0.1489 16.9426 10.8844 24.5697 14.7357 0.4325 11.4210 54.1594 3.9206 28.1475 57.1866 0.1983 0.0167 5.5940 4.8841 25.4108 0.0473 15.1198 0.7457 7.6503 4.4201 6.8835 3.8209 131.9335 44.5217 9.2957 81.7722 51.9636 63.9229 120.4437 23.6397 28.0044 12.4084 35.7889 21.0121 34.0604 373.9619 402.8527 22.8422 201.1032 86.0567 13.8190 50.2679 1383.7572 2.3260 7.4520 3.5660 4.8649 4.9453 14.9336 9.3142 108.0728</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.52 -0.13 0.49 -0.33 0.12 -0.48 -0.34 0.00 0.00 -0.08 0.00 0.00 0.40 0.00 0.00 -0.36 0.00 0.00 0.39 0.00 0.00 -0.19 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 -0.37 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 0.13 0.00 0.00 0.22 -0.03 0.16 -0.05 0.03 -0.15 -0.06 0.00 0.00 0.30 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.00 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               <property dictRef="cc:thermochemistry">
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                             units="nonsi:hartree">-817.201882</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,12,13,16,6,7,9,8,10,11,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,16.1,17.1/rA:26OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s6;s1s6;s5s8;s2s7;s3s9s10;s6;s7;s12;s13s14;s4s5;s16;s12;s13;s5;s14;s15;s1;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
