<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.6923"
                        y3="2.9145"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.9065"
                        y3="2.2029"
                        z3="0.0004"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.6581"
                        y3="2.9859"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3102"
                        y3="-1.1519"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.0760"
                        y3="-0.7622"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3119"
                        y3="-0.1462"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4074"
                        y3="0.6179"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.9462"
                        y3="1.2023"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.3929"
                        y3="1.5787"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7588"
                        y3="-2.4967"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1589"
                        y3="-1.6767"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.6737"
                        y3="-0.4934"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7509"
                        y3="1.0306"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1163"
                        y3="-2.8281"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4906"
                        y3="-1.2529"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0740"
                        y3="-1.8260"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7866"
                        y3="0.1014"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.0537"
                        y3="-3.3240"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9877"
                        y3="-2.7502"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4578"
                        y3="0.2600"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0198"
                        y3="2.0851"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4192"
                        y3="-3.8712"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2923"
                        y3="-1.9857"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1298"
                        y3="-2.0789"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.8196"
                        y3="0.4355"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.1387"
                        y3="3.4203"
                        z3="-0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 14 H 9 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/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-32070.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=000139042.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000139042</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 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 26 3 8 5 6 10 7 11 8 12 9 13 9 14 18 15 19 16 20 17 21 16 22 17 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3689 0.9728 1.0854 1.3869 1.4399 1.4194 1.4176 1.4193 1.4174 1.3972 1.4054 1.3973 1.4055 1.391 1.3974 1.087 1.3975 1.0871 1.3914 1.0874 1.3914 1.0882 1.3861 1.0862 1.3863 1.0861 1.0857 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 5 5 6 4 4 7 4 4 8 5 5 9 2 2 6 1 1 7 4 4 14 5 5 15 6 6 16 7 7 17 10 10 16 11 11 17 12 12 14 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">26 6 10 10 7 11 11 8 12 12 9 13 13 6 9 9 7 8 8 14 18 18 15 19 19 16 20 20 17 21 21 16 22 22 17 23 23 14 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.6942 119.1837 124.1499 116.6664 119.2048 124.117 116.6782 119.9411 120.5826 119.4763 119.9401 120.5787 119.4812 121.0042 118.1228 120.873 120.8095 118.3331 120.8574 122.1667 121.1116 116.7216 122.166 121.1197 116.7143 121.023 121.8407 117.1363 121.0264 121.3817 117.5919 119.9832 119.9115 120.1054 119.982 119.9177 120.1002 119.5781 120.1902 120.2317 119.5687 120.1799 120.2515</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9948</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9944</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">26 26 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 2 2 6 6 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 10 10 22 22 11 11 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">7 8 7 11 7 11 8 12 8 12 14 18 14 18 9 13 9 13 15 19 15 19 2 9 2 9 16 20 16 20 1 8 1 8 17 21 17 21 1 7 1 7 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 12 24 12 24 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-179.9934 -0.0126 -0.0045 179.9948 -179.9939 0.0054 0.0003 179.9907 179.9905 -0.0191 179.9992 -0.0009 0.0096 -179.9906 0.0088 -179.9911 -179.9905 0.0096 179.9911 -0.0026 -0.0096 179.9967 -179.9424 -0.0005 0.067 -179.991 0.0101 -179.9834 -179.9994 0.0071 179.9712 -0.0092 -0.0288 179.9908 0.0044 179.9895 -179.9955 -0.0105 -0.0323 179.9485 -179.9759 0.0049 0.0094 179.9929 -179.9905 -0.007 -0.0046 -179.9868 179.9894 0.0072 0.0094 -179.9961 -179.9968 -0.0023 -0.0189 179.9987 179.9954 0.0131 -0.0189 179.9866 179.9976 0.0031 0.0189 -179.9988 -179.9989 -0.0166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</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= 6704 LenP2D= 23070.</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= 6.23D-05 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 6 out of a maximum of 149</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">0.01739 0.01775 0.01817 0.01866 0.01936 0.01950 0.01988 0.01995 0.01996 0.02059 0.02060 0.02103 0.02103 0.02108 0.02138 0.02151 0.02174 0.02189 0.02190 0.02200 0.02202 0.02239 0.02240 0.07080 0.15353 0.15855 0.16000 0.16000 0.16000 0.16001 0.16022 0.16071 0.16812 0.21898 0.21995 0.22314 0.22527 0.22983 0.24464 0.24980 0.25012 0.25182 0.25741 0.27346 0.35001 0.35096 0.35157 0.35217 0.35259 0.35283 0.35317 0.35359 0.36493 0.37900 0.39454 0.40545 0.40907 0.41610 0.43364 0.43614 0.44979 0.45515 0.45646 0.46007 0.46720 0.47135 0.47278 0.47980 0.49130 0.52696 0.55421 1.20111</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.52425498D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00027884 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">2.58903 1.87311 2.21397 2.55871 2.77881 2.71180 2.69447 2.73878 2.68652 2.77664 2.68296 2.70275 2.71204 2.71109 2.65068 2.06438 2.65582 2.06336 2.65264 2.07022 2.63597 2.06437 2.68053 2.06684 2.69268 2.06851 2.06694 2.06625 2.04294 2.09778 2.13572 2.04969 2.10503 2.13523 2.04292 2.04868 2.11111 2.12340 2.08976 2.11167 2.08176 2.08007 2.05966 2.14346 2.03372 2.16780 2.08167 2.12027 2.09536 2.06755 2.11911 2.09946 2.06462 2.09559 2.11253 2.07506 2.09568 2.07696 2.11055 2.09824 2.09256 2.09239 2.11207 2.08429 2.08682 2.09147 2.09376 2.09795 2.08492 2.10148 2.09678 3.08278 3.14156 3.14144 -0.00019 -0.00004 3.14157 3.14155 -0.00004 -0.00001 3.14158 3.14159 -0.00001 -3.14159 0.00000 0.00000 3.14158 0.00004 -3.14156 -3.14157 0.00002 3.14157 -0.00002 -0.00001 3.14158 -3.14151 0.00006 0.00008 -3.14153 0.00001 -3.14157 -3.14159 0.00002 3.14157 0.00001 -0.00001 -3.14157 -0.00001 3.14158 3.14157 -0.00002 -0.00005 3.14151 3.14156 -0.00006 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 -3.14159 -0.00001 0.00001 -3.14158 -3.14158 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00007 0.00004 0.00054 -0.00055 0.00008 0.00012 0.00007 0.00012 0.00006 0.00013 0.00017 -0.00010 0.00020 0.00036 0.00007 0.00002 0.00012 0.00001 0.00010 0.00005 0.00008 0.00002 0.00016 0.00005 0.00019 0.00005 0.00004 0.00004 0.00010 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00005 0.00004 -0.00009 0.00019 -0.00007 -0.00011 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00005 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00010 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00024 0.00010 0.00047 -0.00018 0.00029 -0.00001 0.00007 0.00009 0.00004 0.00032 -0.00009 0.00010 0.00006 0.00011 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 -0.00010 0.00003 0.00008 0.00001 0.00011 0.00002 0.00002 0.00001 0.00018 0.00005 0.00003 -0.00008 0.00006 0.00004 -0.00010 -0.00016 0.00015 0.00001 -0.00006 0.00009 -0.00004 -0.00017 0.00004 0.00013 -0.00031 0.00033 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00008 -0.00012 0.00020 -0.00004 -0.00027 0.00032 0.00001 0.00008 -0.00009 0.00005 0.00003 -0.00008 0.00002 0.00001 -0.00003 -0.00001 0.00005 -0.00004 -0.00132 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">0.00013 -0.00003 0.00017 -0.00106 -0.00012 0.00017 0.00008 0.00006 0.00007 0.00014 0.00039 -0.00030 0.00037 0.00063 0.00015 0.00008 0.00025 0.00006 0.00021 0.00008 0.00020 0.00002 0.00021 0.00012 0.00026 0.00010 0.00009 0.00010 0.00035 -0.00001 -0.00010 0.00011 -0.00011 0.00003 0.00008 0.00033 -0.00011 -0.00022 0.00017 0.00006 -0.00023 0.00086 -0.00027 -0.00058 0.00024 -0.00045 0.00021 -0.00003 0.00001 0.00002 -0.00011 -0.00006 0.00017 0.00001 0.00019 -0.00020 -0.00011 0.00042 -0.00031 0.00006 -0.00029 0.00024 0.00010 -0.00014 0.00004 -0.00004 -0.00004 0.00008 -0.00003 -0.00002 0.00006 0.00029 0.00024 0.00004 0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00010 0.00007 0.00064 -0.00124 0.00017 0.00016 0.00016 0.00014 0.00012 0.00046 0.00030 -0.00019 0.00043 0.00074 0.00013 0.00005 0.00021 0.00003 0.00020 0.00010 0.00011 0.00005 0.00028 0.00013 0.00037 0.00012 0.00010 0.00011 0.00053 0.00004 -0.00007 0.00003 -0.00006 0.00007 -0.00001 0.00016 0.00004 -0.00020 0.00011 0.00016 -0.00027 0.00069 -0.00023 -0.00046 -0.00007 -0.00013 0.00020 -0.00003 -0.00002 0.00006 -0.00009 -0.00008 0.00017 -0.00007 0.00007 0.00000 -0.00015 0.00015 0.00000 0.00006 -0.00021 0.00014 0.00015 -0.00011 -0.00004 -0.00002 -0.00003 0.00006 -0.00005 0.00003 0.00002 -0.00103 0.00024 0.00004 0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">2.58893 1.87318 2.21461 2.55747 2.77897 2.71196 2.69463 2.73892 2.68663 2.77710 2.68326 2.70256 2.71247 2.71184 2.65081 2.06442 2.65603 2.06339 2.65284 2.07032 2.63608 2.06442 2.68081 2.06697 2.69305 2.06864 2.06704 2.06636 2.04347 2.09782 2.13565 2.04972 2.10497 2.13530 2.04291 2.04884 2.11114 2.12320 2.08987 2.11183 2.08149 2.08076 2.05943 2.14300 2.03365 2.16767 2.08186 2.12024 2.09534 2.06761 2.11901 2.09938 2.06479 2.09552 2.11260 2.07506 2.09553 2.07710 2.11056 2.09830 2.09235 2.09253 2.11222 2.08419 2.08678 2.09145 2.09373 2.09801 2.08488 2.10151 2.09680 3.08175 3.14180 3.14148 -0.00015 -0.00002 3.14157 3.14156 -0.00003 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14158 0.00002 -3.14158 -3.14157 0.00001 3.14158 -0.00001 -0.00001 3.14158 -3.14153 0.00004 0.00006 -3.14156 0.00000 -3.14159 -3.14159 0.00000 3.14157 0.00001 -0.00002 -3.14158 -0.00001 3.14159 3.14158 -0.00001 -0.00003 3.14153 3.14159 -0.00004 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000</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">0.000552 0.000088 0.001406 0.000279</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.133028e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 4 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 26 3 8 5 6 10 7 11 8 12 9 13 9 14 18 15 19 16 20 17 21 16 22 17 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3701 0.9912 1.1716 1.354 1.4705 1.435 1.4259 1.4493 1.4216 1.4693 1.4198 1.4302 1.4352 1.4346 1.4027 1.0924 1.4054 1.0919 1.4037 1.0955 1.3949 1.0924 1.4185 1.0937 1.4249 1.0946 1.0938 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-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">9 5 5 6 4 4 7 4 4 8 5 5 9 2 2 6 1 1 7 4 4 14 5 5 15 6 6 16 7 7 17 10 10 16 11 11 17 12 12 14 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">26 6 10 10 7 11 11 8 12 12 9 13 13 6 9 9 7 8 8 14 18 18 15 19 19 16 20 20 17 21 21 16 22 22 17 23 23 14 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.0517 120.1939 122.3676 117.4385 120.6095 122.3398 117.0508 117.3807 120.9575 121.6618 119.7342 120.9898 119.2761 119.1791 118.0099 122.811 116.5236 124.2056 119.2708 121.4827 120.0554 118.4619 121.4158 120.2902 118.294 120.0686 121.0393 118.8922 120.0736 119.0008 120.9257 120.2204 119.8946 119.885 121.0128 119.4211 119.5661 119.8323 119.9639 120.2038 119.4573 120.406 120.1367</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-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 =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">20</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">176.6303</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">26 26 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 4 4 12 12 4 4 8 8 5 5 13 13 5 5 9 9 2 2 6 6 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 10 10 22 22 11 11 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">7 8 7 11 7 11 8 12 8 12 14 18 14 18 9 13 9 13 15 19 15 19 2 9 2 9 16 20 16 20 1 8 1 8 17 21 17 21 1 7 1 7 16 22 16 22 17 23 17 23 14 24 14 24 15 25 15 25 12 24 12 24 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">179.991 -0.0108 -0.002 179.9986 179.9973 -0.002 -0.0007 179.999 -180.0001 -0.0004 -179.9996 0.0 -0.0002 179.9994 0.0021 -179.9983 -179.9985 0.0011 179.9989 -0.0012 -0.0005 179.9994 -179.9954 0.0035 0.0048 -179.9962 0.0005 -179.9988 -179.9998 0.0009 179.9988 0.0006 -0.0008 -179.999 -0.0008 179.9994 179.9988 -0.001 -0.0026 179.9955 179.9984 -0.0035 0.0006 -180.0 -179.999 0.0004 -0.0005 179.9998 -180.0004 -0.0001 -0.0001 -179.9996 179.9993 -0.0003 -0.0002 -179.9998 179.9996 -0.0001 -0.0005 179.9991 -179.9999 -0.0003 0.0008 -179.9995 -179.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.6923"
                                 y3="2.9145"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.9065"
                                 y3="2.2029"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.6581"
                                 y3="2.9859"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3102"
                                 y3="-1.1519"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0760"
                                 y3="-0.7622"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3119"
                                 y3="-0.1462"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4074"
                                 y3="0.6179"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.9462"
                                 y3="1.2023"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.3929"
                                 y3="1.5787"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7588"
                                 y3="-2.4967"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.1589"
                                 y3="-1.6767"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.6737"
                                 y3="-0.4934"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7509"
                                 y3="1.0306"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1163"
                                 y3="-2.8281"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4906"
                                 y3="-1.2529"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0740"
                                 y3="-1.8260"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.7866"
                                 y3="0.1014"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.0537"
                                 y3="-3.3240"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9877"
                                 y3="-2.7502"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.4578"
                                 y3="0.2600"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.0198"
                                 y3="2.0851"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4192"
                                 y3="-3.8712"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.2923"
                                 y3="-1.9857"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.1298"
                                 y3="-2.0789"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.8196"
                                 y3="0.4355"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.1387"
                                 y3="3.4203"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.694464 0.000000 3.351161 1.085353 0.000000 4.188152 3.715220 4.757523 0.000000 3.696667 4.205606 5.290724 1.439936 0.000000 3.658511 2.423184 3.409150 1.419449 2.466074 0.000000 2.405356 3.673440 4.704861 2.466240 1.419332 2.824613 0.000000 2.369876 1.386859 2.472212 2.438597 2.819318 1.397207 2.425068 0.000000 1.368942 2.382618 3.359883 2.819668 2.438532 2.425206 1.397264 1.390995 0.000000 5.602390 4.837712 5.802262 1.417649 2.524873 2.414699 3.793831 3.703744 4.235009 0.000000 4.819754 5.619499 6.703979 2.524256 1.417386 3.793268 2.414527 4.234417 3.703564 3.030738 0.000000 4.789962 2.803325 3.479335 2.453519 3.759322 1.405364 4.229700 2.420672 3.701031 2.771291 4.975362 0.000000 2.790504 4.802672 5.751563 3.759473 2.453451 4.229799 1.405458 3.701085 2.420863 4.975926 2.771270 5.634613 0.000000 6.392628 5.035373 5.839190 2.464071 3.802463 2.799937 4.928628 4.196815 5.071092 1.397366 4.427534 2.400317 6.211216 0.000000 5.019732 6.408685 7.468195 3.802142 2.463956 4.928366 2.799931 5.070819 4.196868 4.427690 1.397509 6.210913 2.400318 5.823966 0.000000 6.054532 4.194650 4.829840 2.844820 4.284177 2.434486 5.104468 3.701099 4.859154 2.410392 5.235029 1.391425 6.487652 1.386144 6.589569 0.000000 4.181892 6.068582 7.060772 4.284219 2.844848 5.104509 2.434618 4.859154 3.701299 5.235531 2.410611 6.487624 1.391433 6.589856 1.386270 7.126198 0.000000 6.282945 5.829193 6.826254 2.187193 2.799829 3.417818 4.203973 4.613453 4.922999 1.087010 2.758477 3.857032 5.179607 2.121376 4.105060 3.371382 5.145996 0.000000 5.810928 6.300634 7.381484 2.799091 2.187085 4.203353 3.417725 4.922401 4.613325 2.758174 1.087066 5.178977 3.857062 4.104739 2.121465 5.145382 3.371597 2.120509 0.000000 4.926429 2.486241 2.840784 3.449761 4.647605 2.184007 4.878346 2.682548 4.070241 3.857979 5.941223 1.087393 6.256339 3.366896 7.111198 2.121014 7.246136 4.942970 6.222120 0.000000 2.470862 4.927708 5.748912 4.644036 3.447532 4.872610 2.180025 4.063064 2.675265 5.938915 3.859053 6.250168 1.088245 7.107676 3.371038 7.240932 2.126746 6.221316 4.944225 6.729806 0.000000 7.465062 6.095699 6.861260 3.441290 4.677853 3.886096 5.898719 5.283004 6.132644 2.155500 5.076892 3.387374 7.124435 1.086189 6.463840 2.147465 7.368413 2.427966 4.547242 4.259754 8.065992 0.000000 6.080457 7.481276 8.545459 4.677417 3.441154 5.898374 3.886050 6.132310 5.283017 5.076882 2.155662 7.124052 3.387326 6.463729 1.086149 7.368031 2.147491 4.547391 2.428094 8.068905 4.265052 6.971323 0.000000 6.941664 4.824611 5.274287 3.930480 5.369735 3.417000 6.159003 4.571825 5.816602 3.396792 6.301549 2.152681 7.550697 2.148368 7.665036 1.085667 8.211157 4.262026 6.154222 2.433524 8.273795 2.477598 8.422616 0.000000 4.814566 6.954432 7.900667 5.369794 3.930525 6.159031 3.417072 5.816565 4.571934 6.302090 3.397163 7.550656 2.152595 7.665363 2.148706 8.211169 1.085685 6.154908 4.262434 8.279260 2.441405 8.423057 2.477954 9.295911 0.000000 0.972828 2.146434 2.556576 4.575415 4.355319 3.754507 3.200605 2.360420 1.916791 5.949404 5.590919 4.662968 3.749727 6.553885 5.916977 6.011626 5.140338 6.744836 6.526611 4.583004 3.429123 7.639807 6.989893 6.794857 5.787380 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6825363 0.4837218 0.2830915</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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 0.85937 0.95576 0.89533 1.16862 1.00621 1.28909 0.32113 0.20547 0.48429 1.15946 0.83041 0.89497 0.50118 1.01270 1.01574 1.02102 0.17373 0.14778 0.28805 1.16053 0.82928 0.97009 0.86848 0.86435 0.88984 0.91430 0.09989 0.11058 0.16059 1.17426 0.81373 0.75242 0.43906 0.91223 0.92906 0.79971 -0.17757 -0.18610 0.20758 1.17431 0.81368 0.75834 0.44837 0.93879 0.92316 0.75955 -0.08470 -0.23989 0.19829 1.17420 0.81375 0.75317 0.42459 0.96016 0.88669 0.82399 -0.17200 -0.24155 0.20772 1.17418 0.81376 0.75291 0.40861 0.93113 0.92261 0.82833 -0.09812 -0.33562 0.22762 1.17408 0.81383 0.75492 0.24455 0.83908 0.87115 0.97614 0.12831 -0.08781 0.23314 1.17440 0.81363 0.78287 0.33953 0.96034 0.81771 0.77676 0.43252 0.02128 0.17306 1.17434 0.81396 0.75378 0.56283 0.94950 0.92957 0.74643 0.13757 0.09102 0.22072 1.17433 0.81397 0.75247 0.56085 0.91920 0.95880 0.75358 0.03038 0.18702 0.21929 1.17429 0.81400 0.74905 0.54753 0.91566 0.95202 0.78009 0.04012 0.20898 0.24294 1.17435 0.81394 0.75791 0.56226 0.91541 0.98416 0.72633 0.03774 0.19973 0.20247 1.17438 0.81404 0.75954 0.53221 0.92287 0.96562 0.73586 -0.00902 0.12845 0.21370 1.17442 0.81398 0.76583 0.53853 0.95227 0.95399 0.70153 0.07360 0.03689 0.20379 1.17438 0.81405 0.76019 0.53743 0.96927 0.92473 0.73032 0.14195 -0.02281 0.20540 1.17437 0.81407 0.75852 0.54050 0.96650 0.92669 0.73757 0.13556 -0.04343 0.21075 0.51765 0.22143 0.51723 0.21915 0.52000 0.23723 0.51237 0.18294 0.51479 0.21580 0.51444 0.21237 0.51543 0.21321 0.51459 0.20770 0.49400 0.13214</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2670 1.8486 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2412</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.2858 -59.7209 -98.6569</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1718 0.0021 -0.0057</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.6021 11.1670 -27.7691 -6.1718 0.0021 -0.0057</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.6058 5.8626 0.0019 -25.7530 -22.0141 -0.0160 -4.9854 11.8857 0.0052 -0.0079</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2107.2097 -1528.7292 -102.1408 14.8328 0.0483 -23.9388 -0.0590 -0.0172 0.0314 -647.0546 -524.2409 -350.5520 -0.0229 0.0110 -18.0910</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.819827"
                                 y3="2.959442"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.92175"
                                 y3="2.21289"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.790618"
                                 y3="2.998815"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.348186"
                                 y3="-1.154452"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.064591"
                                 y3="-0.74656"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.385629"
                                 y3="-0.162986"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.427593"
                                 y3="0.656543"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.972715"
                                 y3="1.247137"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.402927"
                                 y3="1.654357"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.747498"
                                 y3="-2.523249"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.128418"
                                 y3="-1.689608"
                                 z3="0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.754803"
                                 y3="-0.538595"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.803753"
                                 y3="1.063779"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.100984"
                                 y3="-2.891476"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.472208"
                                 y3="-1.278045"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.111668"
                                 y3="-1.896191"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.816549"
                                 y3="0.104625"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.006979"
                                 y3="-3.313281"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.915109"
                                 y3="-2.760451"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.547879"
                                 y3="0.21717"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.040496"
                                 y3="2.130233"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.378067"
                                 y3="-3.949519"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.265544"
                                 y3="-2.032226"
                                 z3="0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.166999"
                                 y3="-2.18363"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.866802"
                                 y3="0.408801"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.116099"
                                 y3="3.657479"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.841406 0.000000 3.610660 1.171584 0.000000 4.276492 3.716867 4.818206 0.000000 3.714077 4.204353 5.374986 1.470481 0.000000 3.822773 2.435614 3.459911 1.435024 2.518757 0.000000 2.381748 3.693280 4.824888 2.536355 1.449300 2.930162 0.000000 2.478951 1.354011 2.524509 2.481465 2.850517 1.469335 2.471899 0.000000 1.370056 2.390833 3.465010 2.907504 2.490422 2.549837 1.430236 1.434650 0.000000 5.702317 4.879537 5.887914 1.425853 2.537773 2.445005 3.852545 3.777107 4.333114 0.000000 4.829708 5.624354 6.795457 2.533764 1.421643 3.831331 2.448588 4.271007 3.762901 2.994304 0.000000 5.001424 2.874830 3.537592 2.484167 3.825052 1.419761 4.349804 2.522831 3.844515 2.822786 5.017039 0.000000 2.743994 4.863213 5.919574 3.854253 2.510381 4.365304 1.435151 3.780917 2.472398 5.047589 2.834999 5.784907 0.000000 6.539448 5.107512 5.930525 2.467702 3.823811 2.820707 5.003929 4.289651 5.189814 1.402682 4.396855 2.442033 6.300833 0.000000 4.999142 6.425061 7.583833 3.822392 2.465582 4.984168 2.814797 5.112131 4.244934 4.399597 1.405401 6.270761 2.435359 5.802036 0.000000 6.247706 4.277903 4.905523 2.861295 4.331604 2.446060 5.207816 3.802056 4.995875 2.445915 5.244157 1.403716 6.614653 1.418476 6.612830 0.000000 4.138880 6.113335 7.213252 4.350895 2.880588 5.209056 2.451882 4.923656 3.748932 5.266522 2.463546 6.602757 1.394895 6.632784 1.424903 7.211342 0.000000 6.325170 5.853082 6.904282 2.187849 2.776076 3.444374 4.216355 4.664463 4.983393 1.092422 2.671482 3.914884 5.194285 2.149751 4.018705 3.425508 5.118096 0.000000 5.823816 6.281371 7.437272 2.775200 2.186124 4.200202 3.451597 4.939665 4.666608 2.673152 1.091882 5.171530 3.926121 4.018230 2.149903 5.100533 3.438624 1.986600 0.000000 5.157219 2.574333 2.882879 3.481291 4.712075 2.195414 4.994834 2.773499 4.204090 3.918167 5.988001 1.095514 6.407806 3.428875 7.177554 2.157910 7.365288 5.010100 6.221774 0.000000 2.370434 4.962935 5.895449 4.719356 3.490006 4.984921 2.184769 4.109224 2.680154 6.000317 3.927222 6.380292 1.092416 7.186959 3.435511 7.352633 2.169182 6.231699 5.018495 6.860502 0.000000 7.613165 6.179281 6.960571 3.454391 4.702216 3.914430 5.974852 5.383331 6.255986 2.166333 5.041389 3.431666 7.210022 1.093723 6.431367 2.180442 7.403334 2.468450 4.454800 4.327790 8.143968 0.000000 6.065452 7.503574 8.666071 4.696486 3.449498 5.952294 3.909404 6.180095 5.339541 5.037032 2.164415 7.177479 3.423752 6.424250 1.094610 7.378466 2.183512 4.447075 2.460662 8.130766 4.338987 6.914736 0.000000 7.163771 4.936651 5.362104 3.955065 5.425376 3.437880 6.274236 4.687601 5.967777 3.436324 6.314771 2.168049 7.690062 2.183910 7.692695 1.093775 8.305007 4.324142 6.109399 2.479345 8.399845 2.513691 8.433901 0.000000 4.783699 7.024185 8.083579 5.444250 3.973873 6.278521 3.448120 5.899387 4.634392 6.333821 3.449937 7.680261 2.164524 7.709855 2.188685 8.304756 1.093414 6.121419 4.330895 8.416862 2.509726 8.454766 2.513986 9.398417 0.000000 0.991205 2.497933 2.980410 4.834278 4.505019 4.105014 3.275001 2.644857 2.023553 6.240769 5.713210 5.084203 3.735072 6.914063 5.968489 6.423530 5.129922 6.971614 6.665303 5.025979 3.299178 8.005454 7.042061 7.243168 5.755265 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6599233 0.4707261 0.2747475</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="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= 6689 LenP2D= 22901.</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= 7.84D-05 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">-722.062132001920</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.949950021575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.112181980345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.136887788939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.186937767364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.306896204039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170008415100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.341875520243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034979316205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.361824812581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019949292338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366328523592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004503711011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366760091801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000431568209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366817003853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056912053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366820657210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003653356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683464350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000137192860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366682658894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000805456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683660179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001001286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683707308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683789019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683794633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683794721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683794760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.366683794783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-722.366683795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.201499596461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.838879593465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.308603089109e+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">-4.98490502e-01 7.27303117e-01 -3.51361547e-05</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 7 7 6 6 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">0.021805247 -0.004082185 -0.000007394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.166567176 -0.173053258 -0.000156432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.158715457 0.160925064 0.000126975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007890120 -0.011025883 0.000026656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010821018 -0.014797487 0.000004096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027771722 -0.028524502 -0.000029354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008511579 0.003593309 -0.000012872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015000180 0.027782356 0.000044550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000631513 0.029221659 0.000021475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004241420 -0.007114207 0.000003194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005164497 -0.010167767 0.000000851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011865501 -0.003452086 -0.000003864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022917329 0.012144755 -0.000025391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014364582 -0.015131235 -0.000014193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005266635 -0.020586829 -0.000018432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016444536 0.010275986 0.000007099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007403319 0.023371877 0.000025746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005910984 -0.000994385 -0.000000060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004434127 -0.003661407 0.000002251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002794295 0.005749364 -0.000002522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004080386 0.004615824 0.000004856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497815 -0.005163026 0.000007256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003255648 -0.004589574 0.000009747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005670318 -0.000574029 -0.000001283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004721496 0.002718953 -0.000007789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292696 0.022518714 -0.000005162</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.173053258</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038729021</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402220013447</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402598680755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378667308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402592967276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005713479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402607654671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014687395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402614895475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007240804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464153297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000150742178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402463404259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000749038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464260961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000856702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464372040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464394079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464394666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464394882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464394882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402464394887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-722.402464395</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.188725059685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.802952950161e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.291700733826e+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">
                  <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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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">-18.991948 -14.340801 -14.312255 -10.183137 -10.161894 -10.091996 -10.086805 -10.086016 -10.076872 -10.059720 -10.059165 -10.057812 -10.054105 -10.050855 -10.050187 -10.049059 -10.045357 -1.240664 -1.178132 -1.007307 -0.951061 -0.923530 -0.880145 -0.857174 -0.834837 -0.808158 -0.795741 -0.748701 -0.727139 -0.696316 -0.690475 -0.674475 -0.654227 -0.637077 -0.614190 -0.602422 -0.586869 -0.582184 -0.564212 -0.552809 -0.551798 -0.543545 -0.533479 -0.525403 -0.520395 -0.498045 -0.495897 -0.471067 -0.468962 -0.464608 -0.447471 -0.441971 -0.431250 -0.405036 -0.389359 -0.360593 -0.352433 -0.306720 -0.293333 -0.214918 -0.211522 -0.177756 -0.150792 -0.143666 -0.117529 -0.085813 -0.058855 -0.039988 -0.032688 -0.022428 -0.006802 0.004059 0.004416 0.010476 0.013617 0.025106 0.037038 0.052723 0.068677 0.071766 0.078727 0.086016 0.087984 0.096318 0.105185 0.122037 0.124312 0.136423 0.138535 0.146907 0.155277 0.161878 0.166545 0.178885 0.184149 0.186080 0.190839 0.199146 0.204198 0.218095 0.222105 0.225575 0.236301 0.239660 0.240345 0.246733 0.251709 0.254279 0.265421 0.272974 0.276089 0.279817 0.283819 0.296928 0.307565 0.319788 0.323628 0.328640 0.328668 0.357379 0.364700 0.379880 0.384373 0.385438 0.405282 0.439819 0.452823 0.462492 0.470183 0.473805 0.480619 0.489674 0.492708 0.508510 0.518977 0.551907 0.577542 0.586600 0.616512 0.629166 0.638838 0.680660 0.691348 0.739785 0.759846 0.786588 0.806311 0.826300 0.837536 0.847292 0.852191 0.871913 0.881060 0.920338 0.929576 0.954788 1.003818 1.016037 1.027706 1.049846 1.077901 1.080667 1.104828 1.117040 1.149492 1.185263 1.204062 1.277974 1.328914 1.384487 1.560693 22.068741 22.311149 22.321086 22.419764 22.432864 22.444722 22.456985 22.519533 22.525362 22.551075 22.579179 22.606589 22.623816 22.653275 31.068776 31.314256 41.324508</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.115606 22.039658 22.047857 15.955239 15.953054 15.953288 15.953595 15.952374 15.953155 15.955066 15.953788 15.953989 15.953478 15.954982 15.953694 15.955243 15.955031 2.440077 2.596903 1.878742 1.583355 1.551186 1.645183 1.620914 1.673041 1.699837 1.779733 1.628599 1.602440 1.634348 1.697434 1.486324 1.403641 1.583081 1.496004 1.510751 2.050823 1.550888 1.507838 1.385014 1.475268 1.424065 1.499287 1.295017 1.343721 1.264757 2.135176 1.048048 1.421279 1.365106 1.525269 1.476737 1.528997 1.116784 1.317384 1.353471 1.280633 2.312943 1.991126 1.715195 1.466825 1.529320 1.562171 1.630163 1.905127 2.676386 1.719854 1.582632 1.378361 1.818248 1.244252 2.056879 1.230322 1.474414 1.676865 1.254938 1.525936 1.358937 1.450423 1.507819 1.215910 1.231396 2.009050 1.268200 1.299527 1.439534 1.551536 1.319270 1.314008 1.309352 1.538245 2.044977 1.599124 1.345680 1.886534 1.310154 1.741748 1.626234 1.544959 1.508018 1.918703 1.914810 1.397105 1.432696 1.963729 2.018408 2.027052 1.645422 2.460376 2.273974 1.937558 1.546127 1.493681 2.248938 2.101442 2.177169 1.625781 1.492416 2.017605 2.424815 1.538342 2.299633 1.581104 2.215083 2.063123 2.339022 2.492773 1.928833 2.765455 1.773499 2.501733 1.770335 2.683314 2.304983 3.400614 2.865114 2.829721 3.071573 2.311541 2.313007 2.408733 2.428400 2.287605 2.614768 2.758805 2.825632 2.952695 2.925067 2.978828 2.866743 2.884696 2.800700 2.869162 2.784282 2.763011 2.900562 2.697561 2.957701 2.902502 2.616906 2.964321 3.075076 3.092886 3.470337 2.850805 2.843650 3.702736 2.831345 2.881795 2.892253 4.975539 57.414442 57.405807 57.409656 57.401928 57.411575 57.402816 57.411498 57.401533 57.401652 57.400832 57.395127 57.397523 57.383211 57.376779 80.075390 80.060278 105.846305</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.188725059685D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1254.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T08:48:39.000+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 N N C C 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">-0.317570 -0.045027 0.132059 0.335617 0.310092 0.369287 0.374598 0.052612 -0.292096 -0.379723 -0.369886 -0.424689 -0.374318 -0.237647 -0.214831 -0.234917 -0.221091 0.260922 0.263613 0.242770 0.304687 0.269408 0.273191 0.271367 0.277709 0.373864</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-10.09200 -10.08681 -10.08602 -10.07687 -10.05972 -10.05917 -10.05781 -10.05410 -10.05086 -10.05019 -10.04906 -10.04536 -1.24066 -1.17813 -1.00731 -0.95106 -0.92353 -0.88014 -0.85717 -0.83484 -0.80816 -0.79574 -0.74870 -0.72714 -0.69632 -0.69047 -0.67448 -0.65423 -0.63708 -0.61419 -0.60242 -0.58687 -0.58218 -0.56421 -0.55281 -0.55180 -0.54354 -0.53348 -0.52540 -0.52039 -0.49805 -0.49590 -0.47107 -0.46896 -0.46461 -0.44747 -0.44197 -0.43125 -0.40504 -0.38936 -0.36059 -0.35243</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.30672 -0.29333 -0.21492 -0.21152 -0.17776 -0.15079 -0.14367 -0.11753 -0.08581 -0.05886 -0.03999 -0.03269 -0.02243 -0.00680 0.00406 0.00442 0.01048 0.01362 0.02511 0.03704 0.05272 0.06868 0.07177 0.07873 0.08602 0.08798 0.09632 0.10519 0.12204 0.12431 0.13642 0.13853 0.14691 0.15528 0.16188 0.16654 0.17888 0.18415 0.18608 0.19084 0.19915 0.20420 0.21809 0.22210 0.22557 0.23630 0.23966 0.24034 0.24673 0.25171 0.25428 0.26542 0.27297 0.27609 0.27982 0.28382 0.29693 0.30756 0.31979 0.32363 0.32864 0.32867 0.35738 0.36470 0.37988 0.38437 0.38544 0.40528 0.43982 0.45282 0.46249 0.47018 0.47380 0.48062 0.48967 0.49271 0.50851 0.51898 0.55191 0.57754 0.58660 0.61651 0.62917 0.63884 0.68066 0.69135 0.73979 0.75985 0.78659 0.80631 0.82630 0.83754 0.84729 0.85219 0.87191 0.88106 0.92034 0.92958 0.95479 1.00382 1.01604 1.02771 1.04985 1.07790 1.08067 1.10483 1.11704 1.14949 1.18526 1.20406 1.27797 1.32891 1.38449 1.56069 22.06874 22.31115 22.32109 22.41976 22.43286 22.44472 22.45698 22.51953 22.52536 22.55108 22.57918 22.60659 22.62382 22.65328 31.06878 31.31426 41.32451</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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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">-18.99195 -14.34080 -14.31226 -10.18314 -10.16189 -10.09200 -10.08681 -10.08602 -10.07687 -10.05972 -10.05917 -10.05781 -10.05410 -10.05086 -10.05019 -10.04906 -10.04536 -1.24066 -1.17813 -1.00731 -0.95106 -0.92353 -0.88014 -0.85717 -0.83484 -0.80816 -0.79574 -0.74870 -0.72714 -0.69632 -0.69047 -0.67448 -0.65423 -0.63708 -0.61419 -0.60242 -0.58687 -0.58218 -0.56421 -0.55281 -0.55180 -0.54354 -0.53348 -0.52540 -0.52039 -0.49805 -0.49590 -0.47107 -0.46896 -0.46461 -0.44747 -0.44197 -0.43125 -0.40504 -0.38936 -0.36059 -0.35243 -0.30672 -0.29333 -0.21492 -0.21152 -0.17776 -0.15079 -0.14367 -0.11753 -0.08581 -0.05886 -0.03999 -0.03269 -0.02243 -0.00680 0.00406 0.00442 0.01048 0.01362 0.02511 0.03704 0.05272 0.06868 0.07177 0.07873 0.08602 0.08798 0.09632 0.10519 0.12204 0.12431 0.13642 0.13853 0.14691 0.15528 0.16188 0.16654 0.17888 0.18415 0.18608 0.19084 0.19915 0.20420 0.21809 0.22210 0.22557 0.23630 0.23966 0.24034 0.24673 0.25171 0.25428 0.26542 0.27297 0.27609 0.27982 0.28382 0.29693 0.30756 0.31979 0.32363 0.32864 0.32867 0.35738 0.36470 0.37988 0.38437 0.38544 0.40528 0.43982 0.45282 0.46249 0.47018 0.47380 0.48062 0.48967 0.49271 0.50851 0.51898 0.55191 0.57754 0.58660 0.61651 0.62917 0.63884 0.68066 0.69135 0.73979 0.75985 0.78659 0.80631 0.82630 0.83754 0.84729 0.85219 0.87191 0.88106 0.92034 0.92958 0.95479 1.00382 1.01604 1.02771 1.04985 1.07790 1.08067 1.10483 1.11704 1.14949 1.18526 1.20406 1.27797 1.32891 1.38449 1.56069 22.06874 22.31115 22.32109 22.41976 22.43286 22.44472 22.45698 22.51953 22.52536 22.55108 22.57918 22.60659 22.62382 22.65328 31.06878 31.31426 41.32451</array>
                        <matrix cols="188"
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                                dictRef="g:orbitalcoeff"
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                           <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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  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">1.13227 0.85944 0.95093 0.89232 1.19552 0.98888 1.28009 0.36337 0.19023 0.48381 1.15950 0.83054 0.89104 0.55982 0.99933 0.99242 1.01123 0.13738 0.16603 0.31414 1.16075 0.82920 0.98738 0.90021 0.82371 0.81751 0.93809 0.11649 0.12383 0.20466 1.17431 0.81376 0.75037 0.47794 0.89984 0.92316 0.79074 -0.16977 -0.18801 0.21458 1.17438 0.81371 0.75649 0.48887 0.92698 0.91328 0.74789 -0.08447 -0.22448 0.20059 1.17430 0.81380 0.75092 0.48348 0.94640 0.85044 0.82029 -0.18262 -0.23840 0.21791 1.17427 0.81382 0.74950 0.47505 0.91524 0.90421 0.81431 -0.08936 -0.31177 0.23639 1.17417 0.81395 0.75077 0.32348 0.83587 0.86216 0.94495 0.07318 -0.15052 0.22639 1.17448 0.81372 0.78026 0.37788 0.94112 0.80695 0.76353 0.45017 0.02766 0.17809 1.17436 0.81397 0.75410 0.56711 0.94803 0.92167 0.74610 0.12572 0.08300 0.22369 1.17435 0.81398 0.75265 0.56645 0.91639 0.95364 0.75352 0.02853 0.17051 0.22258 1.17434 0.81403 0.75003 0.56005 0.91105 0.94590 0.77014 0.04497 0.19483 0.23882 1.17439 0.81396 0.75922 0.56893 0.90195 0.98058 0.72195 0.03647 0.18500 0.20550 1.17442 0.81407 0.75890 0.55013 0.91412 0.95810 0.72972 -0.00735 0.12921 0.21660 1.17447 0.81401 0.76538 0.55987 0.94615 0.94137 0.69220 0.07243 0.04059 0.20725 1.17443 0.81409 0.76051 0.55194 0.96052 0.91235 0.72479 0.13731 -0.02365 0.21142 1.17441 0.81411 0.75849 0.55631 0.96218 0.91126 0.73291 0.12957 -0.03825 0.21514 0.51566 0.23205 0.51519 0.22866 0.51403 0.23543 0.50916 0.18551 0.51114 0.22345 0.51075 0.22240 0.51111 0.22237 0.51043 0.21638 0.46950 0.12605</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 N N C C 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">-0.336842 -0.061439 0.098170 0.313074 0.286755 0.363472 0.318351 0.145609 -0.313862 -0.357757 -0.352585 -0.404163 -0.347973 -0.237926 -0.213735 -0.223718 -0.216135 0.252284 0.256151 0.250535 0.305327 0.265401 0.266853 0.266520 0.273188 0.404445</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.27695438e-01 7.57242159e-01 -2.42237216e-04</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">-0.5787 1.9247 -0.0006</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0098</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.0930 -55.7799 -99.6799</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3092 0.0022 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.0913 14.4044 -29.4957 -3.3092 0.0022 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.1043 21.4199 0.0061 -17.4134 -28.7931 0.0046 -3.2885 11.1470 -0.0040 -0.0021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2168.7805 -1489.4375 -104.2243 19.7133 -0.0133 -4.8296 0.0069 -0.0474 0.0742 -677.6473 -541.9037 -365.8875 0.0107 -0.0094 -20.8832</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">-722.4024644</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.212E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.936E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.220003,10.7092973,-21.9293004,-2.4603102,0.0016018,-0.0038329</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H9N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2253532 0.7013111 -0.0001815</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.81982701"
                        y3="2.95944226"
                        z3="-0.0002957">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007514 -0.000004483 -0.000001046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000920786 -0.000622237 -0.000004800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000426235 0.000333158 0.000002272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006191 -0.000041158 -0.000000015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004655 -0.000070481 -0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000199003 -0.000029155 0.000000213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000222457 0.000041297 0.000000193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000927483 0.000370024 0.000000869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000425317 -0.000036238 0.000000734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047741 -0.000060670 0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037102 -0.000100897 0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000110183 0.000045585 0.000000066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000081740 0.000172495 -0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000011979 -0.000047666 -0.000000422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010322 -0.000059162 -0.000000354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000096384 0.000017721 -0.000000112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000082410 0.000086450 0.000000405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013954 -0.000010642 0.000000091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000026819 -0.000010255 0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000039167 0.000030099 0.000000410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000036664 0.000010109 0.000000089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000019973 -0.000057654 0.000000047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000023433 -0.000050628 -0.000000044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000047404 0.000007509 0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000040366 0.000018696 -0.000000004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000013568 0.000068184 0.000001194</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.92175049"
                        y3="2.21289007"
                        z3="-0.0001831"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.79061827"
                        y3="2.99881517"
                        z3="-0.00024962"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.34818556"
                        y3="-1.15445232"
                        z3="0.00005747"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06459108"
                        y3="-0.74656028"
                        z3="0.00008616"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.38562863"
                        y3="-0.1629864"
                        z3="-0.00007147"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42759334"
                        y3="0.65654327"
                        z3="-0.00005926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97271536"
                        y3="1.24713679"
                        z3="-0.00015489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40292679"
                        y3="1.65435702"
                        z3="-0.00018673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.74749818"
                        y3="-2.52324936"
                        z3="0.00014041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12841846"
                        y3="-1.68960807"
                        z3="0.00024147"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.75480286"
                        y3="-0.53859537"
                        z3="-0.00012159"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80375339"
                        y3="1.0637789"
                        z3="-0.00006894"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10098437"
                        y3="-2.89147604"
                        z3="0.00010233"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47220759"
                        y3="-1.2780454"
                        z3="0.00024341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11166791"
                        y3="-1.89619117"
                        z3="-0.00003422"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.81654917"
                        y3="0.10462472"
                        z3="0.00007939"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00697922"
                        y3="-3.31328092"
                        z3="0.00022939"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.91510907"
                        y3="-2.76045143"
                        z3="0.00036474"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.54787876"
                        y3="0.21717025"
                        z3="-0.00023906"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0404957"
                        y3="2.13023331"
                        z3="-0.00019019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.37806667"
                        y3="-3.94951944"
                        z3="0.00016822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26554369"
                        y3="-2.03222577"
                        z3="0.00036822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1669986"
                        y3="-2.18362985"
                        z3="-0.0000793"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.86680168"
                        y3="0.40880111"
                        z3="0.00007538"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.11609947"
                        y3="3.65747895"
                        z3="-0.0005225"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139042</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H9N2O)]</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="1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.81983"
                        y3="2.95944"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.92175"
                        y3="2.21289"
                        z3="-0.00018"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.79062"
                        y3="2.99882"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.34819"
                        y3="-1.15445"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06459"
                        y3="-0.74656"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.38563"
                        y3="-0.16299"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42759"
                        y3="0.65654"
                        z3="-0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.97272"
                        y3="1.24714"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.40293"
                        y3="1.65436"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7475"
                        y3="-2.52325"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12842"
                        y3="-1.68961"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7548"
                        y3="-0.5386"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.80375"
                        y3="1.06378"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.10098"
                        y3="-2.89148"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.47221"
                        y3="-1.27805"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.11167"
                        y3="-1.89619"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.81655"
                        y3="0.10463"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.00698"
                        y3="-3.31328"
                        z3="0.00023"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.91511"
                        y3="-2.76045"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.54788"
                        y3="0.21717"
                        z3="-0.00024"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.0405"
                        y3="2.13023"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.37807"
                        y3="-3.94952"
                        z3="0.00017"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.26554"
                        y3="-2.03223"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.1670"
                        y3="-2.18363"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.8668"
                        y3="0.4088"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.1161"
                        y3="3.65748"
                        z3="-0.00052"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <formula concise="C 14 H 9 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/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-32552.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=000139042-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">000139042</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 14 14 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 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">0.000926 0.000193 0.002973 0.000765</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.711372e-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">1069.9772876974</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.819827"
                                 y3="2.959442"
                                 z3="-0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.92175"
                                 y3="2.21289"
                                 z3="-0.000183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.790618"
                                 y3="2.998815"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.348186"
                                 y3="-1.154452"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.064591"
                                 y3="-0.74656"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.385629"
                                 y3="-0.162986"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.427593"
                                 y3="0.656543"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.972715"
                                 y3="1.247137"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.402927"
                                 y3="1.654357"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.747498"
                                 y3="-2.523249"
                                 z3="0.00014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.128418"
                                 y3="-1.689608"
                                 z3="0.000241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.754803"
                                 y3="-0.538595"
                                 z3="-0.000122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.803753"
                                 y3="1.063779"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.100984"
                                 y3="-2.891476"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.472208"
                                 y3="-1.278045"
                                 z3="0.000243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.111668"
                                 y3="-1.896191"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.816549"
                                 y3="0.104625"
                                 z3="0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.006979"
                                 y3="-3.313281"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.915109"
                                 y3="-2.760451"
                                 z3="0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.547879"
                                 y3="0.21717"
                                 z3="-0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.040496"
                                 y3="2.130233"
                                 z3="-0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.378067"
                                 y3="-3.949519"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.265544"
                                 y3="-2.032226"
                                 z3="0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.166999"
                                 y3="-2.18363"
                                 z3="-0.000079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.866802"
                                 y3="0.408801"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.116099"
                                 y3="3.657479"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.841405 0.000000 3.610660 1.171584 0.000000 4.276491 3.716866 4.818205 0.000000 3.714076 4.204352 5.374986 1.470481 0.000000 3.822773 2.435613 3.459910 1.435024 2.518757 0.000000 2.381748 3.693280 4.824888 2.536354 1.449299 2.930161 0.000000 2.478950 1.354011 2.524509 2.481465 2.850516 1.469335 2.471898 0.000000 1.370056 2.390833 3.465010 2.907504 2.490422 2.549837 1.430235 1.434649 0.000000 5.702316 4.879537 5.887914 1.425852 2.537773 2.445006 3.852544 3.777106 4.333113 0.000000 4.829708 5.624353 6.795456 2.533764 1.421643 3.831332 2.448587 4.271007 3.762901 2.994303 0.000000 5.001424 2.874830 3.537591 2.484167 3.825052 1.419760 4.349804 2.522831 3.844515 2.822787 5.017039 0.000000 2.743994 4.863212 5.919574 3.854253 2.510381 4.365303 1.435151 3.780917 2.472397 5.047589 2.834999 5.784907 0.000000 6.539448 5.107512 5.930525 2.467702 3.823811 2.820707 5.003928 4.289651 5.189814 1.402682 4.396854 2.442034 6.300832 0.000000 4.999142 6.425061 7.583833 3.822393 2.465582 4.984169 2.814797 5.112131 4.244934 4.399597 1.405402 6.270762 2.435359 5.802037 0.000000 6.247706 4.277903 4.905523 2.861295 4.331604 2.446060 5.207815 3.802056 4.995875 2.445915 5.244157 1.403716 6.614653 1.418476 6.612831 0.000000 4.138879 6.113334 7.213251 4.350896 2.880588 5.209057 2.451882 4.923655 3.748931 5.266521 2.463546 6.602757 1.394895 6.632784 1.424902 7.211342 0.000000 6.325170 5.853081 6.904282 2.187849 2.776076 3.444375 4.216355 4.664463 4.983393 1.092422 2.671482 3.914885 5.194285 2.149751 4.018706 3.425508 5.118096 0.000000 5.823815 6.281370 7.437272 2.775200 2.186124 4.200202 3.451597 4.939665 4.666607 2.673152 1.091882 5.171530 3.926121 4.018230 2.149903 5.100533 3.438624 1.986600 0.000000 5.157219 2.574334 2.882879 3.481290 4.712075 2.195414 4.994834 2.773500 4.204090 3.918167 5.988001 1.095514 6.407806 3.428875 7.177555 2.157910 7.365288 5.010100 6.221773 0.000000 2.370434 4.962934 5.895450 4.719356 3.490006 4.984921 2.184770 4.109224 2.680155 6.000316 3.927222 6.380293 1.092415 7.186959 3.435511 7.352633 2.169181 6.231699 5.018494 6.860503 0.000000 7.613164 6.179281 6.960571 3.454391 4.702217 3.914430 5.974852 5.383331 6.255985 2.166334 5.041389 3.431666 7.210022 1.093723 6.431368 2.180442 7.403334 2.468450 4.454800 4.327789 8.143968 0.000000 6.065453 7.503574 8.666072 4.696487 3.449498 5.952295 3.909405 6.180095 5.339542 5.037032 2.164416 7.177479 3.423752 6.424250 1.094610 7.378466 2.183513 4.447075 2.460662 8.130766 4.338987 6.914736 0.000000 7.163772 4.936652 5.362104 3.955065 5.425376 3.437880 6.274236 4.687602 5.967777 3.436325 6.314771 2.168049 7.690062 2.183910 7.692696 1.093775 8.305008 4.324142 6.109399 2.479345 8.399845 2.513691 8.433902 0.000000 4.783699 7.024185 8.083579 5.444250 3.973873 6.278522 3.448120 5.899387 4.634392 6.333820 3.449937 7.680262 2.164525 7.709855 2.188685 8.304756 1.093414 6.121419 4.330895 8.416863 2.509725 8.454767 2.513986 9.398418 0.000000 0.991206 2.497932 2.980410 4.834278 4.505019 4.105014 3.275001 2.644856 2.023553 6.240769 5.713210 5.084203 3.735072 6.914063 5.968489 6.423529 5.129922 6.971614 6.665303 5.025979 3.299178 8.005453 7.042062 7.243168 5.755266 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H9N2O(1+)</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="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.979681"
                                 y3="2.880688"
                                 z3="-0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.798541"
                                 y3="2.284815"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.623239"
                                 y3="3.11697"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.411026"
                                 y3="-1.163359"
                                 z3="0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.0219"
                                 y3="-0.833148"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.392834"
                                 y3="-0.116771"
                                 z3="-0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.460908"
                                 y3="0.548062"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.903606"
                                 y3="1.268725"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.492203"
                                 y3="1.60029"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.884418"
                                 y3="-2.508333"
                                 z3="0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.032695"
                                 y3="-1.832829"
                                 z3="0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.780461"
                                 y3="-0.417126"
                                 z3="-0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.857235"
                                 y3="0.879615"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.255977"
                                 y3="-2.802172"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.396936"
                                 y3="-1.495189"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.210858"
                                 y3="-1.753231"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.816196"
                                 y3="-0.133364"
                                 z3="0.000111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.174165"
                                 y3="-3.338349"
                                 z3="0.000261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.761283"
                                 y3="-2.89044"
                                 z3="0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.531125"
                                 y3="0.38078"
                                 z3="-0.000207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.151806"
                                 y3="1.931565"
                                 z3="-0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.590369"
                                 y3="-3.843523"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.147946"
                                 y3="-2.291528"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.280298"
                                 y3="-1.982668"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.881479"
                                 y3="0.113063"
                                 z3="0.000107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.315083"
                                 y3="3.616077"
                                 z3="-0.00049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 9 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.16259999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6599234 0.4707262 0.2747476</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= 6689 LenP2D= 22901.</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= 7.84D-05 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">-722.104559411617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.016176568177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.088382843439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.176758646159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.160582077982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.353002837832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176244191673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.374192963154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021190125322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.391047503080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016854539927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.401442217733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010394714653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402455132431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001012914698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402547909236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092776805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402559275744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011366508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435312187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000123963556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402434186035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001126152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435494335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001308300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435522335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435627250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435635864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435636119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435636156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-722.402435636149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-722.402435636</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.188726887592e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.802953410262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.291700998169e+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=161207661.</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= 9.22D-15 1.23D-09 XBig12= 1.71D+03 2.25D+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= 9.22D-15 1.23D-09 XBig12= 8.24D+02 6.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 9.22D-15 1.23D-09 XBig12= 4.95D+00 2.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 9.22D-15 1.23D-09 XBig12= 2.50D-03 1.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.22D-15 1.23D-09 XBig12= 8.82D-07 7.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.22D-15 1.23D-09 XBig12= 7.61D-11 9.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.22D-15 1.23D-09 XBig12= 1.24D-14 1.94D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 398 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 188.15 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">279.411 -19.981 225.489 0.008 -0.014 59.550</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">757.757 -159.950 609.193 0.027 -0.046 89.222</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">PT1561.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T08:55:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.99194 -14.34080 -14.31226 -10.18313 -10.16189 -10.09199 -10.08681 -10.08601 -10.07687 -10.05972 -10.05916 -10.05780 -10.05411 -10.05085 -10.05018 -10.04905 -10.04535 -1.24066 -1.17813 -1.00731 -0.95106 -0.92352 -0.88014 -0.85717 -0.83483 -0.80816 -0.79574 -0.74870 -0.72714 -0.69632 -0.69047 -0.67447 -0.65423 -0.63708 -0.61419 -0.60242 -0.58687 -0.58218 -0.56421 -0.55281 -0.55179 -0.54354 -0.53348 -0.52540 -0.52039 -0.49804 -0.49589 -0.47106 -0.46896 -0.46461 -0.44747 -0.44197 -0.43125 -0.40503 -0.38936 -0.36059 -0.35243</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="131">-0.30672 -0.29333 -0.21492 -0.21152 -0.17775 -0.15079 -0.14366 -0.11753 -0.08580 -0.05885 -0.03997 -0.03268 -0.02241 -0.00679 0.00406 0.00442 0.01048 0.01363 0.02511 0.03704 0.05273 0.06870 0.07178 0.07873 0.08604 0.08800 0.09635 0.10520 0.12205 0.12432 0.13643 0.13854 0.14695 0.15529 0.16189 0.16654 0.17890 0.18417 0.18610 0.19085 0.19915 0.20422 0.21811 0.22211 0.22559 0.23631 0.23967 0.24034 0.24674 0.25173 0.25432 0.26542 0.27297 0.27612 0.27981 0.28383 0.29694 0.30757 0.31980 0.32363 0.32863 0.32867 0.35740 0.36469 0.37988 0.38438 0.38543 0.40528 0.43983 0.45283 0.46250 0.47018 0.47380 0.48062 0.48967 0.49271 0.50851 0.51898 0.55191 0.57755 0.58660 0.61651 0.62915 0.63883 0.68064 0.69134 0.73979 0.75985 0.78659 0.80631 0.82630 0.83754 0.84730 0.85220 0.87191 0.88106 0.92035 0.92960 0.95480 1.00382 1.01604 1.02774 1.04985 1.07791 1.08067 1.10484 1.11704 1.14950 1.18527 1.20409 1.27798 1.32891 1.38449 1.56070 22.06874 22.31115 22.32109 22.41977 22.43287 22.44473 22.45699 22.51954 22.52536 22.55108 22.57918 22.60659 22.62382 22.65328 31.06877 31.31425 41.32451</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 N N C C 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">-0.336860 -0.061476 0.098179 0.313038 0.286612 0.363601 0.318571 0.145523 -0.313899 -0.357639 -0.352561 -0.404185 -0.348098 -0.237933 -0.213721 -0.223732 -0.216146 0.252263 0.256159 0.250546 0.305360 0.265387 0.266851 0.266524 0.273193 0.404443</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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 N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.067584 -0.061476 0.098179 0.313038 0.286612 0.363601 0.318571 0.145523 -0.313899 -0.105377 -0.096402 -0.153639 -0.042738 0.027454 0.053130 0.042791 0.057047</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.86715620e-01 7.12583105e-01 -1.80283831e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.79411440e+02 -1.99805171e+01 2.25489141e+02 7.69023335e-03 -1.44044661e-02 5.95496766e+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">-0.0010 -0.0005 0.0001 6.8307 6.8359 11.5344 54.4452 88.9748 112.8741</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">54.4383 88.9668 112.8737 127.6130 147.5892 241.3411 247.5649 303.2657 309.0434 371.0140 375.4404 392.6649 410.3199 428.6153 430.2306 463.2732 466.6912 537.9947 563.4735 565.2857 611.8384 651.7908 652.6614 668.0633 732.6725 768.6134 775.1436 794.6662 819.7837 874.4912 890.1909 931.2343 970.1844 988.4870 990.7529 991.3934 1011.5906 1019.2475 1045.5982 1058.2292 1106.5418 1114.7992 1149.0160 1188.7835 1197.0163 1199.4163 1257.1313 1284.0427 1302.6849 1316.8725 1388.7428 1395.5802 1416.4683 1428.3305 1447.3972 1459.4847 1493.6784 1514.7324 1551.6301 1578.3677 1605.9549 1613.1617 2035.5948 3138.0196 3157.7126 3161.8927 3172.3629 3175.4602 3184.5480 3189.8056 3193.8320 3556.3151</array>
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                        y3="-0.74656"
                        z3="0.000086"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.385629"
                        y3="-0.162986"
                        z3="-0.000071"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.427593"
                        y3="0.656543"
                        z3="-0.000059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.972715"
                        y3="1.247137"
                        z3="-0.000155"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.402927"
                        y3="1.654357"
                        z3="-0.000187"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.747498"
                        y3="-2.523249"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.128418"
                        y3="-1.689608"
                        z3="0.000241"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.754803"
                        y3="-0.538595"
                        z3="-0.000122"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.803753"
                        y3="1.063779"
                        z3="-0.000069"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.100984"
                        y3="-2.891476"
                        z3="0.000102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.472208"
                        y3="-1.278045"
                        z3="0.000243"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.111668"
                        y3="-1.896191"
                        z3="-0.000034"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.816549"
                        y3="0.104625"
                        z3="0.000079"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.006979"
                        y3="-3.313281"
                        z3="0.000229"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.915109"
                        y3="-2.760451"
                        z3="0.000365"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.547879"
                        y3="0.21717"
                        z3="-0.000239"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.040496"
                        y3="2.130233"
                        z3="-0.00019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.378067"
                        y3="-3.949519"
                        z3="0.000168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.265544"
                        y3="-2.032226"
                        z3="0.000368"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.166999"
                        y3="-2.18363"
                        z3="-0.000079"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.866802"
                        y3="0.408801"
                        z3="0.000075"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.116099"
                        y3="3.657479"
                        z3="-0.000522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.16259999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H9N2O/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)17/h1-8,17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.2/rA:26ON2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;;s4;s4;s5;s2s6;s1s7s8;s4;s5;s6;s7;s10;s11;s12s14;s13s15;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
