<?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">000213230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.46993"
                        y3="0.39142"
                        z3="-0.02419"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.11592"
                        y3="1.47154"
                        z3="-0.18441"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.45885"
                        y3="1.43591"
                        z3="-0.18265"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.01165"
                        y3="-2.11183"
                        z3="-0.40235"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29041"
                        y3="-2.16729"
                        z3="0.40757"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.75217"
                        y3="-0.82161"
                        z3="-0.18395"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.12452"
                        y3="-0.94243"
                        z3="0.19463"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.03489"
                        y3="0.38177"
                        z3="0.00139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.4408"
                        y3="0.34009"
                        z3="0.00088"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.15173"
                        y3="-0.79961"
                        z3="-0.18579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.48278"
                        y3="-0.96383"
                        z3="0.19441"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.73276"
                        y3="1.58486"
                        z3="0.18784"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.83811"
                        y3="0.4047"
                        z3="-0.00308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.12987"
                        y3="1.59475"
                        z3="0.18408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.2640"
                        y3="0.25013"
                        z3="0.00172"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.78807"
                        y3="-2.21581"
                        z3="-1.48758"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.64462"
                        y3="-2.98463"
                        z3="-0.14346"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.05557"
                        y3="-2.25101"
                        z3="1.49414"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.85403"
                        y3="-3.08857"
                        z3="0.1534"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.71162"
                        y3="-1.72183"
                        z3="-0.33038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0641"
                        y3="-1.87627"
                        z3="0.33352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.18132"
                        y3="2.51643"
                        z3="0.33207"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.92731"
                        y3="0.41327"
                        z3="-0.00602"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.66496"
                        y3="2.53212"
                        z3="0.32707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.91607"
                        y3="2.34666"
                        z3="-0.33425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/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-5787.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=000213230.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">15 3 9 15 25 5 6 16 17 7 18 19 8 10 9 11 9 12 13 20 15 21 14 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2145 1.3434 1.3305 1.4451 1.0303 1.5344 1.5036 1.1129 1.1088 1.4971 1.1148 1.1095 1.4131 1.3997 1.4662 1.3584 1.4763 1.4033 1.3982 1.0885 1.4564 1.0908 1.3972 1.0921 1.3974 1.0892 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 2 2 15 5 5 5 6 6 16 4 4 4 7 7 18 4 4 8 5 5 9 6 6 9 2 2 7 6 6 13 7 7 15 8 8 14 10 10 14 12 12 13 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 3 3 4 4 4 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 15 25 25 6 16 17 16 17 17 7 18 19 18 19 19 8 10 10 9 11 11 9 12 12 7 8 8 13 20 20 15 21 21 14 22 22 14 23 23 13 24 24 3 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">118.9789 125.3728 114.8331 119.7928 111.8558 109.9297 109.4336 108.7097 111.1241 105.5939 111.6001 109.7815 109.8868 108.5079 111.3292 105.5418 119.9865 120.3807 119.6236 118.3345 122.971 118.6858 118.9002 119.6751 121.424 121.7098 118.8975 119.3914 120.2798 120.0761 119.6441 121.5489 123.0942 115.3567 120.1992 119.8509 119.9494 120.147 119.8229 120.0301 120.0747 119.8138 120.1115 117.069 129.2296 113.7015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 3 3 2 2 25 25 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 6 6 20 20 7 7 21 21 8 8 22 22 10 10 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">3 3 9 9 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">15 25 7 8 1 11 1 11 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 13 20 13 20 2 8 2 8 15 21 15 21 2 7 2 7 14 22 14 22 14 23 14 23 1 3 1 3 13 24 13 24 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.2546 -179.8356 0.5423 -179.8746 -179.9883 -0.0282 -0.4265 179.5336 50.9178 -69.4281 174.9202 -69.9503 169.7038 54.052 174.5097 54.1638 -61.488 -35.4061 145.7023 86.1677 -92.7239 -158.0402 23.0682 -34.8282 146.2552 86.2619 -92.6548 -158.0139 23.0695 1.1151 -179.197 -179.9848 -0.2969 179.0097 -0.9529 0.1141 -179.8486 -179.5189 0.9 -0.5549 179.864 179.1701 -0.9927 0.257 -179.9057 -162.2313 17.3616 18.0864 -162.3206 0.3011 -179.955 179.9809 -0.2751 0.0668 -179.9885 -179.9703 -0.0257 179.9667 0.0126 0.1176 -179.8366 -0.121 179.8616 -179.8647 0.1179 -0.0642 179.9532 179.9912 0.0087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 31720 LenC2= 5681 LenP2D= 19775.</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= 170 RedAO= T EigKep= 5.10D-04 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 150</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="69">0.00716 0.01092 0.01243 0.01335 0.01418 0.01506 0.01549 0.01668 0.01782 0.02071 0.02084 0.02092 0.02100 0.02117 0.02118 0.02128 0.02187 0.03671 0.04175 0.04388 0.05566 0.05987 0.08820 0.09198 0.09293 0.11695 0.14872 0.15762 0.16000 0.16001 0.16004 0.16051 0.19758 0.20685 0.21974 0.22219 0.22383 0.22910 0.24493 0.24811 0.25144 0.26276 0.27812 0.30519 0.31003 0.31978 0.32210 0.32383 0.32675 0.32753 0.34290 0.34529 0.34734 0.34905 0.34928 0.34979 0.35175 0.36702 0.39622 0.41594 0.42821 0.44379 0.45505 0.45896 0.46496 0.48867 0.53220 0.56991 0.86696</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.49824064D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00079591 0.00000036</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000119 0.00000116</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="142">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="142">2.39656 2.58583 2.54930 2.69932 1.93648 2.92318 2.87770 2.09680 2.08789 2.86818 2.09687 2.08742 2.69753 2.67192 2.75897 2.61306 2.79986 2.68316 2.66907 2.07250 2.76145 2.06763 2.66071 2.06759 2.67630 2.07033 2.06984 2.03279 2.24222 2.00336 2.03746 1.94258 1.90240 1.91966 1.91009 1.92510 1.86212 1.94193 1.89735 1.93752 1.89105 1.92456 1.86916 2.08389 2.12020 2.07871 2.05344 2.14948 2.07982 2.07723 2.09022 2.11563 2.12870 2.05559 2.09889 2.11089 2.08010 2.09218 2.12197 2.12611 2.03502 2.10297 2.07000 2.11022 2.09060 2.09485 2.09772 2.09289 2.09406 2.09621 2.09740 2.22524 1.96053 -0.01761 -3.13988 -0.00613 3.13908 -3.12352 0.02260 -0.00157 -3.13864 0.91583 -1.16529 3.06624 -1.19254 3.00952 0.95786 3.05479 0.97366 -1.07799 -0.62821 2.54388 1.47565 -1.63545 -2.76402 0.40807 -0.64795 2.52572 1.43692 -1.67259 -2.80575 0.36792 0.02748 -3.09854 3.13930 0.01329 3.10003 -0.03642 -0.01116 3.13558 -3.08878 0.04911 0.02205 -3.12324 3.09330 -0.03367 -0.01575 3.14046 -2.85939 0.28576 0.26640 -2.87165 -0.00627 3.13516 -3.13193 0.00949 0.00185 3.13931 3.13827 -0.00746 -3.14094 -0.00427 -0.01324 3.12342 -0.00313 -3.13807 3.13863 0.00369 0.00538 3.14031 -3.13207 0.00286</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="142">-0.00009 0.00020 -0.00019 -0.00007 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00000 0.00004 0.00013 -0.00006 0.00004 0.00000 0.00003 0.00000 0.00011 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00006 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00009 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00008 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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="142">-0.00012 0.00006 -0.00022 0.00003 -0.00003 -0.00005 -0.00005 0.00007 0.00000 -0.00009 0.00006 0.00001 -0.00005 0.00001 0.00022 -0.00013 -0.00010 -0.00008 0.00001 -0.00004 0.00010 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00004 -0.00011 -0.00018 0.00029 -0.00004 0.00006 -0.00002 0.00009 0.00007 -0.00016 0.00000 -0.00008 -0.00001 0.00011 0.00016 -0.00018 0.00004 -0.00005 0.00002 -0.00005 0.00011 -0.00005 -0.00004 0.00005 -0.00001 0.00007 -0.00001 -0.00006 -0.00007 0.00007 0.00000 -0.00003 0.00019 -0.00016 -0.00004 0.00013 -0.00009 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00009 -0.00016 0.00009 0.00001 0.00029 -0.00001 0.00033 0.00026 -0.00003 -0.00002 -0.00031 0.00011 0.00003 0.00031 -0.00001 -0.00009 0.00018 0.00016 0.00008 0.00035 0.00012 -0.00013 0.00023 -0.00002 0.00012 -0.00012 0.00004 -0.00005 0.00001 -0.00007 -0.00006 -0.00015 -0.00048 -0.00024 -0.00024 0.00000 0.00023 0.00028 -0.00002 0.00003 -0.00006 -0.00040 0.00002 -0.00032 0.00004 0.00008 -0.00004 0.00000 0.00030 0.00063 0.00006 0.00039 -0.00004 -0.00004 0.00021 0.00021 0.00008 0.00004 0.00002 -0.00002 -0.00028 0.00004 -0.00031 0.00001 0.00009 0.00009 0.00010 0.00009 -0.00011 -0.00011 -0.00008 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="142">-0.00004 0.00042 -0.00023 -0.00032 -0.00007 0.00007 -0.00006 0.00000 0.00001 -0.00019 0.00002 0.00001 0.00005 0.00008 0.00025 -0.00010 0.00023 0.00003 0.00004 0.00002 0.00028 0.00004 0.00011 -0.00003 0.00002 0.00004 0.00003 0.00027 -0.00019 -0.00009 0.00029 -0.00006 0.00000 0.00006 0.00015 -0.00006 -0.00010 0.00002 -0.00001 0.00005 0.00010 -0.00004 -0.00012 -0.00004 -0.00002 0.00006 -0.00013 0.00031 -0.00017 0.00009 -0.00008 -0.00001 -0.00008 0.00019 -0.00011 -0.00001 0.00003 -0.00002 0.00023 0.00023 -0.00046 0.00005 0.00005 -0.00009 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00038 -0.00033 -0.00004 0.00008 -0.00043 0.00044 -0.00121 -0.00030 -0.00027 0.00021 0.00023 0.00037 0.00024 0.00037 0.00022 0.00009 0.00021 0.00030 0.00017 0.00030 0.00007 0.00000 0.00013 0.00006 0.00007 0.00000 -0.00071 -0.00091 -0.00065 -0.00085 -0.00076 -0.00096 -0.00002 -0.00039 0.00005 -0.00032 0.00027 0.00027 0.00020 0.00020 -0.00094 0.00075 -0.00074 0.00096 0.00072 0.00040 0.00051 0.00020 0.00123 -0.00039 0.00161 -0.00001 0.00025 0.00031 -0.00013 -0.00008 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00027 0.00025 -0.00005 0.00008 -0.00011 0.00003 -0.00007 -0.00021 -0.00009 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="142">-0.00017 0.00048 -0.00045 -0.00029 -0.00010 0.00002 -0.00011 0.00007 0.00001 -0.00028 0.00008 0.00002 0.00000 0.00008 0.00047 -0.00024 0.00013 -0.00005 0.00005 -0.00003 0.00038 0.00000 0.00010 -0.00001 -0.00001 0.00003 0.00001 0.00031 -0.00031 -0.00028 0.00059 -0.00010 0.00006 0.00004 0.00024 0.00001 -0.00026 0.00002 -0.00008 0.00004 0.00020 0.00011 -0.00031 0.00000 -0.00007 0.00008 -0.00018 0.00041 -0.00022 0.00005 -0.00003 -0.00002 0.00000 0.00018 -0.00017 -0.00008 0.00010 -0.00002 0.00020 0.00043 -0.00063 0.00001 0.00017 -0.00018 0.00002 0.00005 -0.00007 0.00001 0.00001 -0.00001 0.00046 -0.00050 0.00004 0.00009 -0.00014 0.00043 -0.00088 -0.00003 -0.00030 0.00019 -0.00008 0.00048 0.00027 0.00068 0.00021 -0.00001 0.00040 0.00046 0.00025 0.00065 0.00019 -0.00013 0.00036 0.00004 0.00020 -0.00012 -0.00068 -0.00096 -0.00064 -0.00092 -0.00082 -0.00111 -0.00049 -0.00063 -0.00019 -0.00032 0.00050 0.00055 0.00018 0.00023 -0.00100 0.00035 -0.00071 0.00064 0.00076 0.00049 0.00047 0.00020 0.00153 0.00024 0.00167 0.00038 0.00021 0.00027 0.00007 0.00013 0.00007 0.00006 0.00002 0.00000 -0.00031 -0.00001 -0.00004 0.00026 0.00004 0.00017 -0.00001 0.00012 -0.00019 -0.00032 -0.00017 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="142">2.39640 2.58631 2.54885 2.69903 1.93638 2.92320 2.87759 2.09687 2.08790 2.86790 2.09695 2.08744 2.69752 2.67200 2.75943 2.61283 2.79999 2.68311 2.66912 2.07247 2.76183 2.06762 2.66081 2.06758 2.67630 2.07037 2.06985 2.03309 2.24191 2.00308 2.03805 1.94248 1.90246 1.91970 1.91032 1.92511 1.86186 1.94195 1.89726 1.93756 1.89126 1.92467 1.86885 2.08388 2.12013 2.07879 2.05326 2.14990 2.07960 2.07728 2.09019 2.11561 2.12870 2.05577 2.09872 2.11081 2.08020 2.09216 2.12217 2.12653 2.03440 2.10298 2.07017 2.11003 2.09063 2.09490 2.09765 2.09290 2.09407 2.09620 2.09786 2.22474 1.96058 -0.01753 -3.14002 -0.00569 3.13820 -3.12355 0.02230 -0.00138 -3.13872 0.91632 -1.16502 3.06691 -1.19234 3.00952 0.95826 3.05524 0.97391 -1.07735 -0.62802 2.54375 1.47601 -1.63540 -2.76382 0.40795 -0.64863 2.52476 1.43629 -1.67351 -2.80657 0.36682 0.02698 -3.09917 3.13912 0.01297 3.10052 -0.03588 -0.01098 3.13581 -3.08978 0.04946 0.02134 -3.12261 3.09405 -0.03318 -0.01529 3.14066 -2.85785 0.28600 0.26807 -2.87127 -0.00605 3.13543 -3.13186 0.00962 0.00193 3.13937 3.13829 -0.00745 -3.14124 -0.00428 -0.01328 3.12368 -0.00309 -3.13790 3.13862 0.00381 0.00519 3.14000 -3.13224 0.00256</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">0.000196 0.000036 0.003472 0.000796</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">-4.029161e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">15 3 9 15 25 5 6 16 17 7 18 19 8 10 9 11 9 12 13 20 15 21 14 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.2682 1.3684 1.349 1.4284 1.0247 1.5469 1.5228 1.1096 1.1049 1.5178 1.1096 1.1046 1.4275 1.4139 1.46 1.3828 1.4816 1.4199 1.4124 1.0967 1.4613 1.0941 1.408 1.0941 1.4162 1.0956 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 2 2 15 5 5 5 6 6 16 4 4 4 7 7 18 4 4 8 5 5 9 6 6 9 2 2 7 6 6 13 7 7 15 8 8 14 10 10 14 12 12 13 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 3 3 3 4 4 4 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 15 25 25 6 16 17 16 17 17 7 18 19 18 19 19 8 10 10 9 11 11 9 12 12 7 8 8 13 20 20 15 21 21 14 22 22 14 23 23 13 24 24 3 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">116.4701 128.4697 114.7839 116.7379 111.3017 108.9994 109.9883 109.4398 110.3003 106.6914 111.2645 108.7101 111.0115 108.3494 110.2691 107.0948 119.3978 121.4783 119.1012 117.6537 123.1562 119.1651 119.0164 119.7608 121.2166 121.9655 117.7764 120.2577 120.9454 119.181 119.873 121.58 121.8169 116.5981 120.4914 118.6021 120.9064 119.7828 120.0262 120.1906 119.914 119.981 120.1039 120.1719 127.4971 112.3303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">9 9 3 3 2 2 25 25 6 6 6 16 16 16 17 17 17 5 5 16 16 17 17 4 4 18 18 19 19 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 6 6 20 20 7 7 21 21 8 8 22 22 10 10 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">3 3 9 9 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">15 25 7 8 1 11 1 11 7 18 19 7 18 19 7 18 19 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 13 20 13 20 2 8 2 8 15 21 15 21 2 7 2 7 14 22 14 22 14 23 14 23 1 3 1 3 13 24 13 24 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-1.0092 -179.9021 -0.351 179.856 -178.9643 1.2949 -0.0898 -179.8306 52.4735 -66.7661 175.6825 -68.3276 172.4328 54.8814 175.0264 55.7868 -61.7646 -35.9936 145.7537 84.5486 -93.7041 -158.3667 23.3806 -37.1249 144.7132 82.3297 -95.8322 -160.7577 21.0804 1.5744 -177.5333 179.8689 0.7613 177.6186 -2.087 -0.6392 179.6553 -176.9743 2.8136 1.2635 -178.9486 177.2328 -1.9292 -0.9027 179.9354 -163.8308 16.3726 15.2634 -164.5332 -0.359 179.6315 -179.4466 0.5439 0.1062 179.8693 179.8097 -0.4272 -179.9624 -0.2448 -0.7588 178.9588 -0.1793 -179.7984 179.8304 0.2113 0.3081 179.9267 -179.4545</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.469927"
                                 y3="0.391421"
                                 z3="-0.024192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.115924"
                                 y3="1.47154"
                                 z3="-0.184412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.458854"
                                 y3="1.435905"
                                 z3="-0.182645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.011649"
                                 y3="-2.111828"
                                 z3="-0.402353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.290406"
                                 y3="-2.167294"
                                 z3="0.407573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.752166"
                                 y3="-0.821614"
                                 z3="-0.183946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.124525"
                                 y3="-0.942434"
                                 z3="0.194625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.034888"
                                 y3="0.381767"
                                 z3="0.001393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.440803"
                                 y3="0.340085"
                                 z3="0.000878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.151734"
                                 y3="-0.799609"
                                 z3="-0.18579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.48278"
                                 y3="-0.96383"
                                 z3="0.194406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.732762"
                                 y3="1.584863"
                                 z3="0.187837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.838112"
                                 y3="0.404698"
                                 z3="-0.003078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.129874"
                                 y3="1.59475"
                                 z3="0.184078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.2640"
                                 y3="0.250134"
                                 z3="0.001724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.78807"
                                 y3="-2.215814"
                                 z3="-1.487577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.644619"
                                 y3="-2.984628"
                                 z3="-0.143462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.055569"
                                 y3="-2.251005"
                                 z3="1.494139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.85403"
                                 y3="-3.08857"
                                 z3="0.153401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.711624"
                                 y3="-1.721832"
                                 z3="-0.330382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.064095"
                                 y3="-1.876272"
                                 z3="0.333524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.181324"
                                 y3="2.516425"
                                 z3="0.332068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.927306"
                                 y3="0.413266"
                                 z3="-0.006021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.664959"
                                 y3="2.532118"
                                 z3="0.327065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.916074"
                                 y3="2.346661"
                                 z3="-0.334253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.527274 0.000000 2.271667 1.343404 0.000000 6.037958 4.173079 4.967804 0.000000 4.919536 3.777968 4.246595 1.534407 0.000000 6.341247 3.672124 4.777979 1.503569 2.516515 0.000000 3.608153 2.443566 2.753046 2.507410 1.497125 2.904008 0.000000 5.504883 2.418289 3.653944 2.526176 2.901568 1.413140 2.540455 0.000000 4.029529 1.330530 2.303700 2.878209 2.544596 2.488537 1.466243 1.476280 0.000000 7.715853 4.834359 6.039555 2.519679 3.751129 1.399742 4.295522 2.431404 3.773602 0.000000 2.415211 2.818302 2.429294 3.726266 2.510034 4.254191 1.358424 3.771190 2.430497 5.649714 0.000000 6.320017 2.875139 4.210593 3.812329 4.268510 2.435104 3.814625 1.403292 2.511735 2.799783 4.926122 0.000000 8.308076 5.070849 6.383370 3.805419 4.881438 2.426463 5.146029 2.803321 4.279405 1.398161 6.470359 2.421102 0.000000 7.697295 4.263539 5.602999 4.309234 5.089326 2.805768 4.953516 2.427688 3.789127 2.422857 6.168332 1.397152 1.397445 0.000000 1.214452 2.478046 1.445097 4.901359 3.853691 5.132742 2.456986 4.300903 2.824630 6.503750 1.456413 5.175304 7.103795 6.536273 0.000000 6.048612 4.349714 5.057708 1.112884 2.181068 2.138394 2.847687 3.004227 3.202850 3.047490 3.885227 4.259648 4.286441 4.774817 4.971739 0.000000 6.985671 5.242109 6.031678 1.108808 2.171634 2.166064 3.457314 3.424233 3.927281 2.654712 4.607950 4.582333 4.039635 4.825346 5.880417 1.769575 0.000000 5.364168 4.218913 4.709638 2.180598 1.114801 2.850795 2.131610 3.216967 3.015291 3.900706 3.039322 4.429270 4.945217 5.162668 4.333247 3.098967 2.471959 0.000000 5.021612 4.580099 4.812407 2.177991 1.109516 3.470612 2.163508 3.954030 3.456833 4.626072 2.677504 5.341690 5.851803 6.148652 4.120425 2.480122 2.518368 1.771054 0.000000 8.455612 5.790004 6.933104 2.728945 4.093807 2.161322 4.926604 3.420544 4.647998 1.088521 6.262636 3.888274 2.155286 3.406291 7.256602 3.182811 2.429424 4.219081 4.790325 0.000000 2.691980 3.907873 3.406356 4.148336 2.789897 4.957464 2.157146 4.691558 3.450297 6.329725 1.090794 5.916969 7.277128 7.101801 2.161401 4.274444 4.860860 3.246333 2.527152 6.809919 0.000000 6.048074 2.576021 3.831886 4.689231 4.910083 3.425585 4.159271 2.165076 2.734491 3.891886 5.055372 1.092105 3.410313 2.160609 5.000611 5.085257 5.540971 5.060504 5.965782 4.980370 6.108958 0.000000 9.397276 6.137784 7.458709 4.676061 5.835655 3.411466 6.205066 3.892553 5.368612 2.157786 7.539625 3.408127 1.089232 2.159353 8.192934 5.122533 4.726585 5.846184 6.761074 2.478253 8.319842 4.309288 0.000000 8.419165 4.923746 6.242001 5.397994 6.142953 3.894538 5.918548 3.412821 4.665693 3.409813 7.073468 2.156400 2.159836 1.088770 7.302313 5.840571 5.893866 6.171115 7.214122 4.304707 8.044508 2.483690 2.488775 0.000000 2.516657 2.007194 1.030297 5.942202 5.274488 5.643848 3.782526 4.425332 3.204002 6.836618 3.380322 4.739683 7.035618 6.114534 2.151594 5.988908 7.018473 5.715246 5.833658 7.776827 4.277967 4.154693 8.084823 6.616776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4797104 0.4073893 0.3245688</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.557268"
                                 y3="0.38654"
                                 z3="-0.059932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.097551"
                                 y3="1.496201"
                                 z3="-0.143566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.464133"
                                 y3="1.42643"
                                 z3="-0.143998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.01131"
                                 y3="-2.139954"
                                 z3="-0.406372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.296574"
                                 y3="-2.180616"
                                 z3="0.418626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.772037"
                                 y3="-0.841457"
                                 z3="-0.173646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.136444"
                                 y3="-0.939027"
                                 z3="0.180476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.045017"
                                 y3="0.372566"
                                 z3="0.014124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.436018"
                                 y3="0.330917"
                                 z3="0.012561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.18544"
                                 y3="-0.803354"
                                 z3="-0.175265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.518865"
                                 y3="-0.954828"
                                 z3="0.153547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.746614"
                                 y3="1.595886"
                                 z3="0.179267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.87933"
                                 y3="0.415416"
                                 z3="-0.007874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.154347"
                                 y3="1.619427"
                                 z3="0.166733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.294969"
                                 y3="0.271195"
                                 z3="-0.019421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.762038"
                                 y3="-2.233948"
                                 z3="-1.483495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.646223"
                                 y3="-3.00728"
                                 z3="-0.150723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.036344"
                                 y3="-2.224882"
                                 z3="1.496385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.882015"
                                 y3="-3.088592"
                                 z3="0.188389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.745352"
                                 y3="-1.73616"
                                 z3="-0.31372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.087598"
                                 y3="-1.881767"
                                 z3="0.273835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.170361"
                                 y3="2.515891"
                                 z3="0.315744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.974839"
                                 y3="0.427238"
                                 z3="-0.009425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.687105"
                                 y3="2.567369"
                                 z3="0.298197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.940134"
                                 y3="2.325691"
                                 z3="-0.265846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.634279 0.000000 2.338729 1.368362 0.000000 6.124725 4.211648 4.986646 0.000000 4.997282 3.804814 4.245661 1.546880 0.000000 6.448334 3.701363 4.805136 1.522813 2.534420 0.000000 3.676542 2.457000 2.731927 2.529716 1.517775 2.931584 0.000000 5.602792 2.424463 3.667392 2.547687 2.912426 1.427469 2.550828 0.000000 4.122264 1.349033 2.310392 2.894039 2.547966 2.506918 1.459983 1.481621 0.000000 7.834455 4.861375 6.073762 2.562567 3.791303 1.413917 4.338622 2.449503 3.799579 0.000000 2.449475 2.848850 2.400399 3.765657 2.551745 4.304852 1.382773 3.805610 2.451789 5.715781 0.000000 6.423291 2.864164 4.226536 3.852291 4.300451 2.462892 3.838986 1.419868 2.528205 2.819977 4.970021 0.000000 8.436809 5.094689 6.424967 3.861898 4.935531 2.459247 5.198845 2.834723 4.316223 1.412411 6.545267 2.444793 0.000000 7.812836 4.264986 5.630375 4.365089 5.139323 2.842990 4.995675 2.455041 3.817689 2.446998 6.229951 1.407986 1.416239 0.000000 1.268206 2.518868 1.428417 4.950496 3.897901 5.190022 2.482705 4.341299 2.859754 6.570741 1.461296 5.216497 7.175758 6.591362 0.000000 6.098238 4.378069 5.059723 1.109578 2.177514 2.162135 2.837226 3.019413 3.201882 3.103375 3.883346 4.289732 4.349034 4.826478 4.987841 0.000000 7.071744 5.273489 6.045896 1.104864 2.186777 2.169595 3.482901 3.436856 3.937759 2.688322 4.653289 4.616071 4.089256 4.876641 5.931359 1.776543 0.000000 5.447972 4.202625 4.681570 2.173770 1.109614 2.823670 2.143656 3.180122 2.982211 3.898082 3.095022 4.417240 4.956458 5.169835 4.375695 3.084992 2.481158 0.000000 5.064157 4.601844 4.795727 2.199622 1.104613 3.496380 2.164584 3.965278 3.452950 4.679609 2.689505 5.371602 5.914981 6.201462 4.141702 2.495701 2.552176 1.781013 0.000000 8.573434 5.825016 6.970544 2.765252 4.131711 2.171194 4.971074 3.441804 4.675801 1.096721 6.330026 3.916697 2.177331 3.440942 7.326814 3.242889 2.459401 4.220966 4.847031 0.000000 2.723333 3.942737 3.392264 4.162979 2.810710 4.989844 2.168980 4.714655 3.463396 6.380883 1.094140 5.955890 7.341287 7.157633 2.182715 4.246403 4.884270 3.304922 2.515616 6.859710 0.000000 6.122174 2.528668 3.822020 4.714196 4.921348 3.445766 4.156454 2.168070 2.728825 3.913952 5.067799 1.094122 3.443144 2.182212 5.009009 5.095582 5.563223 5.032394 5.969816 5.010662 6.121386 0.000000 9.532329 6.167220 7.506984 4.738946 5.896773 3.448840 6.265024 3.930273 5.411759 2.178029 7.621828 3.438427 1.095574 2.183240 8.271286 5.196392 4.784931 5.866274 6.833955 2.506896 8.391343 4.352271 0.000000 8.535454 4.922956 6.271763 5.460328 6.198998 3.938302 5.964503 3.446519 4.699303 3.440583 7.137286 2.173345 2.182094 1.095312 7.356810 5.897719 5.953439 6.185904 7.271782 4.347205 8.105061 2.517331 2.516555 0.000000 2.533344 2.024382 1.024742 5.964533 5.269129 5.678371 3.756446 4.446854 3.213602 6.879084 3.333941 4.764069 7.086664 6.150499 2.099426 5.998255 7.034807 5.678484 5.810047 7.822829 4.244491 4.155791 8.143506 6.655588 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4627136 0.3985337 0.3178529</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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6105 NPrTT= 31720 LenC2= 5670 LenP2D= 19707.</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= 170 RedAO= T EigKep= 5.39D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-646.879148071604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.655590561273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.223557510330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.069010601058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.413420039785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.140549258065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071538657006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.149863805700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009314547635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155064371097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005200565397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155406497170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000342126073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155442579863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036082693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155450925210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008345347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466213609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015288399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155465701294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000512315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466572066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000870772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466580393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466638739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466640918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466641157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466641183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.155466641166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-647.155466641</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.446053604260e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.334976310511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.129134735673e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   939524096 MDV=   833776377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776377 LenY=   833747036</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=  14535 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">1.46783091e+00 -6.75983605e-01 8.03263658e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.078545611 -0.000957352 -0.000221770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014995030 0.019952267 -0.002312598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000506079 -0.010038105 0.001896558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887919 -0.010041729 -0.005812771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000817908 -0.012712894 0.005817475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000968491 -0.006599535 0.000857611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013956768 0.007624116 -0.002173198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009752012 0.000145415 0.001374283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001163686 -0.015224352 0.001165796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003496980 -0.002112611 0.000062021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019234555 0.001752030 -0.001120572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483266 0.011051334 0.000653860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012865100 -0.002148420 -0.001017256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001169268 0.010500952 0.001105916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055892016 0.012816436 -0.001353025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002262942 -0.000386429 0.001797026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000055145 0.002716162 -0.000187592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001658753 0.001293585 -0.002907563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000924769 0.003275276 0.000381527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629231 -0.005020282 -0.000603195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000111857 -0.002724913 0.000360986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002548942 -0.000005833 0.000060051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004573448 0.000146030 0.000214038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002293415 0.003818350 0.000831087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001954995 -0.007119499 0.001131304</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078545611</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012722211</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164220668159</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164274602474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053934315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164268739507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005862967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275760062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007020556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275774157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275900411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275906146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275906568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275906656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164275906659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-647.164275907</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.440008728584e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.317791699565e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120863450637e+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=108247740.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107340 IEndB=      107340 NGot=   939524096 MDV=   833776377</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776377 LenY=   833747036</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.440008728584D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT986.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T10:14:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.232659 0.011441 -0.416432 -0.603720 -0.590753 0.378416 0.471961 0.230346 -0.182490 -0.437495 -0.507749 -0.381474 -0.234138 -0.246647 0.193683 0.235413 0.232477 0.241868 0.235566 0.243259 0.272022 0.271757 0.232408 0.235147 0.347793</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13253 0.85917 0.97373 0.85913 1.02214 1.29817 1.05224 0.22320 0.46130 0.39156 1.15995 0.83003 0.90283 0.79304 0.84904 1.13562 0.86409 -0.02046 0.22579 0.26627 1.15930 0.83099 0.84238 0.73880 0.91909 1.01577 1.12714 0.09096 0.24837 0.43660 1.17424 0.81419 0.71949 0.68171 0.88018 0.89182 0.90993 0.16234 0.15723 0.20254 1.17424 0.81418 0.72052 0.68816 0.88363 0.88665 0.91304 0.14817 0.15690 0.19474 1.17439 0.81383 0.75465 0.41767 0.92316 0.89513 0.76265 -0.12647 -0.16360 0.18448 1.17444 0.81383 0.76261 0.36833 0.93523 0.90080 0.73341 -0.13547 -0.18612 0.18975 1.17432 0.81380 0.75069 0.46631 0.89275 0.92887 0.79601 -0.09318 -0.15889 0.21205 1.17430 0.81376 0.75472 0.49008 0.92308 0.86614 0.80827 -0.01025 0.09895 0.23129 1.17438 0.81402 0.75101 0.55593 0.91853 0.93005 0.76884 0.08253 0.17581 0.25286 1.17436 0.81399 0.75113 0.58688 0.92882 0.92452 0.77066 0.05226 0.22587 0.23936 1.17438 0.81401 0.75333 0.55624 0.93039 0.93418 0.74909 0.06439 0.16539 0.22835 1.17442 0.81414 0.75654 0.52872 0.94089 0.90939 0.75015 0.14763 -0.02716 0.23789 1.17441 0.81414 0.75362 0.53644 0.92072 0.92849 0.75838 0.01174 0.10151 0.24379 1.17451 0.81408 0.79032 0.21646 0.86446 0.86905 0.76733 0.03609 0.10393 0.17370 0.50896 0.25486 0.51317 0.25340 0.50707 0.25134 0.51218 0.25216 0.51607 0.24658 0.50991 0.22141 0.51292 0.21510 0.51574 0.25415 0.51570 0.25189 0.48760 0.16398</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.273176 -0.006187 -0.409401 -0.593682 -0.580243 0.364118 0.443179 0.217286 -0.150332 -0.423958 -0.467860 -0.369757 -0.232623 -0.243230 0.190062 0.236182 0.233432 0.241592 0.235657 0.237349 0.268681 0.271976 0.230102 0.232413 0.348419</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.71337896e+00 -6.87939490e-01 1.03223768e-01</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">4.3550 -1.7486 0.2624</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7002</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.5648 -73.8667 -89.2172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2152 -0.3090 0.3613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.6819 15.0162 -0.3343 -0.2152 -0.3090 0.3613</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">173.6064 9.7651 -0.8616 -9.7845 4.1185 0.6375 -11.5892 -0.4373 1.6627 5.7201</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3835.3078 -907.5889 -129.3858 49.0282 -1.5354 -15.6995 -0.4679 7.7589 -3.4241 -601.5518 -604.2991 -193.8863 1.4940 8.9038 -7.2982</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">-647.1642759</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.317E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.528E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.9156153,11.1641723,-0.2485569,-0.1599951,-0.2297195,0.2686272</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.713379 -0.6879395 0.1032238</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.55726844"
                        y3="0.38653998"
                        z3="-0.05993168">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000085908 -0.000094659 0.000010007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000253741 -0.000212745 0.000012888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000291612 -0.000025266 -0.000014701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000020212 0.000036842 0.000022256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015344 0.000111739 -0.000055067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000032515 0.000002770 -0.000001846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000115173 -0.000230256 0.000029464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000034260 -0.000027879 -0.000023710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054583 0.000333759 0.000017267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023027 -0.000043963 -0.000003960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000195781 -0.000068762 0.000005250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000072581 -0.000016466 0.000010029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004087 0.000015718 0.000006018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000041250 0.000018792 -0.000006580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000132161 0.000219827 -0.000019522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002106 -0.000023489 -0.000013193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005690 -0.000004310 -0.000018769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012349 -0.000024256 0.000011232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002848 -0.000012964 0.000022959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006020 0.000010078 -0.000008784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000052641 0.000024911 0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014861 0.000005937 0.000004804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011628 0.000012541 -0.000006000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001295 0.000008035 0.000008507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000051548 -0.000015936 0.000009699</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.09755121"
                        y3="1.49620055"
                        z3="-0.14356583"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.46413305"
                        y3="1.42642969"
                        z3="-0.1439981"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.01131026"
                        y3="-2.13995372"
                        z3="-0.40637237"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29657417"
                        y3="-2.18061628"
                        z3="0.41862599"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77203714"
                        y3="-0.84145741"
                        z3="-0.17364642"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13644416"
                        y3="-0.93902711"
                        z3="0.18047576"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.04501681"
                        y3="0.37256585"
                        z3="0.01412395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.43601759"
                        y3="0.3309165"
                        z3="0.01256077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18543973"
                        y3="-0.80335434"
                        z3="-0.17526492"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51886478"
                        y3="-0.95482772"
                        z3="0.15354678"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.74661407"
                        y3="1.5958863"
                        z3="0.17926741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.87933022"
                        y3="0.4154159"
                        z3="-0.00787438"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15434704"
                        y3="1.61942723"
                        z3="0.16673345"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29496876"
                        y3="0.27119511"
                        z3="-0.01942113"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.76203815"
                        y3="-2.23394795"
                        z3="-1.4834945"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.64622338"
                        y3="-3.0072796"
                        z3="-0.15072307"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03634427"
                        y3="-2.2248823"
                        z3="1.49638461"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88201537"
                        y3="-3.08859157"
                        z3="0.18838906"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.7453517"
                        y3="-1.73615962"
                        z3="-0.31371956"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.08759828"
                        y3="-1.88176659"
                        z3="0.27383484"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.17036138"
                        y3="2.51589125"
                        z3="0.31574383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.9748394"
                        y3="0.42723821"
                        z3="-0.00942525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.68710523"
                        y3="2.56736918"
                        z3="0.2981967"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.94013444"
                        y3="2.32569146"
                        z3="-0.26584593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213230</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.55727"
                        y3="0.38654"
                        z3="-0.05993"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.09755"
                        y3="1.4962"
                        z3="-0.14357"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.46413"
                        y3="1.42643"
                        z3="-0.1440"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.01131"
                        y3="-2.13995"
                        z3="-0.40637"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.29657"
                        y3="-2.18062"
                        z3="0.41863"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.77204"
                        y3="-0.84146"
                        z3="-0.17365"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13644"
                        y3="-0.93903"
                        z3="0.18048"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.04502"
                        y3="0.37257"
                        z3="0.01412"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.43602"
                        y3="0.33092"
                        z3="0.01256"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.18544"
                        y3="-0.80335"
                        z3="-0.17527"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.51887"
                        y3="-0.95483"
                        z3="0.15355"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.74661"
                        y3="1.59589"
                        z3="0.17927"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.87933"
                        y3="0.41542"
                        z3="-0.00787"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15435"
                        y3="1.61943"
                        z3="0.16673"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29497"
                        y3="0.2712"
                        z3="-0.01942"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.76204"
                        y3="-2.23395"
                        z3="-1.4835"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.64622"
                        y3="-3.00728"
                        z3="-0.15072"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.03634"
                        y3="-2.22488"
                        z3="1.49639"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88202"
                        y3="-3.08859"
                        z3="0.18839"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.74535"
                        y3="-1.73616"
                        z3="-0.31372"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0876"
                        y3="-1.88177"
                        z3="0.27384"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.17036"
                        y3="2.51589"
                        z3="0.31574"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.97484"
                        y3="0.42724"
                        z3="-0.00943"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.68711"
                        y3="2.56737"
                        z3="0.2982"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.94013"
                        y3="2.32569"
                        z3="-0.26585"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C12H10N2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/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-1309.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=000213230-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213230</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000336 0.000086 0.003692 0.001124</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.101818e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">905.7631104782</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.557268"
                                 y3="0.38654"
                                 z3="-0.059932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.097551"
                                 y3="1.496201"
                                 z3="-0.143566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.464133"
                                 y3="1.42643"
                                 z3="-0.143998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.01131"
                                 y3="-2.139954"
                                 z3="-0.406372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.296574"
                                 y3="-2.180616"
                                 z3="0.418626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.772037"
                                 y3="-0.841457"
                                 z3="-0.173646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.136444"
                                 y3="-0.939027"
                                 z3="0.180476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.045017"
                                 y3="0.372566"
                                 z3="0.014124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.436018"
                                 y3="0.330917"
                                 z3="0.012561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.18544"
                                 y3="-0.803354"
                                 z3="-0.175265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.518865"
                                 y3="-0.954828"
                                 z3="0.153547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.746614"
                                 y3="1.595886"
                                 z3="0.179267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.87933"
                                 y3="0.415416"
                                 z3="-0.007874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.154347"
                                 y3="1.619427"
                                 z3="0.166733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.294969"
                                 y3="0.271195"
                                 z3="-0.019421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.762038"
                                 y3="-2.233948"
                                 z3="-1.483495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.646223"
                                 y3="-3.00728"
                                 z3="-0.150723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.036344"
                                 y3="-2.224882"
                                 z3="1.496385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.882015"
                                 y3="-3.088592"
                                 z3="0.188389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.745352"
                                 y3="-1.73616"
                                 z3="-0.31372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.087598"
                                 y3="-1.881767"
                                 z3="0.273835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.170361"
                                 y3="2.515891"
                                 z3="0.315744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.974839"
                                 y3="0.427238"
                                 z3="-0.009425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.687105"
                                 y3="2.567369"
                                 z3="0.298197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.940134"
                                 y3="2.325691"
                                 z3="-0.265846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.634279 0.000000 2.338729 1.368362 0.000000 6.124725 4.211649 4.986646 0.000000 4.997281 3.804814 4.245661 1.546879 0.000000 6.448334 3.701363 4.805135 1.522814 2.534420 0.000000 3.676542 2.457000 2.731928 2.529716 1.517775 2.931584 0.000000 5.602792 2.424463 3.667392 2.547687 2.912426 1.427469 2.550828 0.000000 4.122263 1.349032 2.310392 2.894040 2.547966 2.506919 1.459983 1.481621 0.000000 7.834454 4.861375 6.073762 2.562567 3.791303 1.413917 4.338622 2.449503 3.799580 0.000000 2.449475 2.848851 2.400400 3.765656 2.551745 4.304852 1.382774 3.805610 2.451789 5.715781 0.000000 6.423291 2.864164 4.226536 3.852291 4.300451 2.462892 3.838985 1.419867 2.528205 2.819976 4.970022 0.000000 8.436808 5.094689 6.424967 3.861898 4.935530 2.459247 5.198844 2.834722 4.316224 1.412410 6.545267 2.444792 0.000000 7.812835 4.264986 5.630375 4.365089 5.139322 2.842989 4.995674 2.455041 3.817689 2.446998 6.229952 1.407986 1.416238 0.000000 1.268205 2.518868 1.428417 4.950496 3.897901 5.190022 2.482705 4.341299 2.859754 6.570741 1.461297 5.216497 7.175758 6.591363 0.000000 6.098238 4.378069 5.059723 1.109579 2.177514 2.162136 2.837226 3.019413 3.201883 3.103376 3.883346 4.289731 4.349034 4.826478 4.987841 0.000000 7.071744 5.273489 6.045896 1.104864 2.186777 2.169595 3.482901 3.436856 3.937759 2.688323 4.653289 4.616071 4.089257 4.876642 5.931359 1.776543 0.000000 5.447972 4.202625 4.681570 2.173770 1.109614 2.823670 2.143656 3.180122 2.982211 3.898083 3.095022 4.417240 4.956458 5.169835 4.375695 3.084993 2.481158 0.000000 5.064157 4.601845 4.795727 2.199621 1.104613 3.496381 2.164585 3.965279 3.452951 4.679610 2.689506 5.371602 5.914981 6.201462 4.141703 2.495701 2.552175 1.781013 0.000000 8.573434 5.825017 6.970544 2.765252 4.131711 2.171195 4.971075 3.441804 4.675802 1.096722 6.330026 3.916698 2.177331 3.440943 7.326814 3.242889 2.459402 4.220966 4.847031 0.000000 2.723334 3.942737 3.392265 4.162978 2.810710 4.989843 2.168981 4.714655 3.463396 6.380883 1.094140 5.955889 7.341287 7.157633 2.182716 4.246403 4.884270 3.304922 2.515616 6.859710 0.000000 6.122173 2.528667 3.822020 4.714196 4.921347 3.445766 4.156453 2.168070 2.728825 3.913952 5.067799 1.094122 3.443143 2.182213 5.009009 5.095582 5.563223 5.032393 5.969815 5.010663 6.121386 0.000000 9.532328 6.167219 7.506983 4.738945 5.896772 3.448840 6.265024 3.930273 5.411759 2.178029 7.621828 3.438427 1.095574 2.183240 8.271286 5.196392 4.784931 5.866273 6.833954 2.506895 8.391343 4.352271 0.000000 8.535453 4.922955 6.271763 5.460328 6.198997 3.938301 5.964503 3.446518 4.699303 3.440582 7.137287 2.173345 2.182093 1.095312 7.356810 5.897719 5.953439 6.185903 7.271782 4.347206 8.105060 2.517332 2.516555 0.000000 2.533344 2.024381 1.024741 5.964532 5.269128 5.678370 3.756446 4.446854 3.213601 6.879083 3.333941 4.764068 7.086663 6.150499 2.099425 5.998254 7.034807 5.678483 5.810047 7.822829 4.244491 4.155790 8.143505 6.655588 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.526839"
                                 y3="-0.34595"
                                 z3="-0.076144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.082521"
                                 y3="-1.503112"
                                 z3="-0.151185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.447997"
                                 y3="-1.414438"
                                 z3="-0.156163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.077325"
                                 y3="2.104308"
                                 z3="-0.395263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.232776"
                                 y3="2.160522"
                                 z3="0.425293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.819201"
                                 y3="0.794699"
                                 z3="-0.163948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.088885"
                                 y3="0.931412"
                                 z3="0.180335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.074808"
                                 y3="-0.40972"
                                 z3="0.017488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.405495"
                                 y3="-0.347579"
                                 z3="0.010892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.231939"
                                 y3="0.737049"
                                 z3="-0.160758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.470852"
                                 y3="0.966422"
                                 z3="0.148635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.758837"
                                 y3="-1.643134"
                                 z3="0.18125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.908317"
                                 y3="-0.491715"
                                 z3="0.005239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.166146"
                                 y3="-1.686112"
                                 z3="0.17355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.263217"
                                 y3="-0.248207"
                                 z3="-0.030871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.83318"
                                 y3="2.205058"
                                 z3="-1.472949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.723262"
                                 y3="2.961975"
                                 z3="-0.13469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.024236"
                                 y3="2.197865"
                                 z3="1.504086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.804791"
                                 y3="3.077216"
                                 z3="0.195858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.805179"
                                 y3="1.66244"
                                 z3="-0.294342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.027136"
                                 y3="1.900767"
                                 z3="0.269838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.169442"
                                 y3="-2.555493"
                                 z3="0.312839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.003557"
                                 y3="-0.518689"
                                 z3="0.00747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.68528"
                                 y3="-2.641735"
                                 z3="0.303906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.935953"
                                 y3="-2.306647"
                                 z3="-0.282482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H10N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10N2O/c15-11-7-9-6-5-8-3-1-2-4-10(8)12(9)14-13-11/h1-4,7,13H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4627136 0.3985337 0.3178530</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= 6105 NPrTT= 31720 LenC2= 5670 LenP2D= 19707.</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= 170 RedAO= T EigKep= 5.39D-04 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-646.892490974261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.851757358378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040733615883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.784947482703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066809875675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-646.898984096772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114036614069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.135248321736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236264224964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.157431505403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022183183667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.162537236429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005105731026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.163795592235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001258355806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164139487329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000343895093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164247564671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000108077342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164251663073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004098402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164253125202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001462129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164284958165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031832963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285251769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000293604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285127744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285286659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285293234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285293725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285293791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285293820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-647.164285293813</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">-647.164285294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.440008329434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.317791678481e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120863449765e+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=108248020.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107620 IEndB=      107620 NGot=   402653184 MDV=   296905185</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905185 LenY=   296875844</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652760 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=108147919.</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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.87D-15 1.28D-09 XBig12= 6.90D+02 1.88D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 1.82D+02 3.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 1.44D+00 1.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 1.37D-03 4.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 3.26D-07 5.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 3.50D-11 6.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 4.19D-15 4.65D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 368 with 78 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 150.42 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">238.884 -1.134 145.604 -1.707 -1.503 66.759</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">492.698 -20.147 311.970 -7.970 -2.961 107.575</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">PT1171.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-17T10:20:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.73650 -14.08115 -14.06006 -10.00991 -9.96359 -9.95206 -9.93066 -9.92794 -9.92746 -9.92531 -9.91971 -9.91625 -9.91423 -9.91354 -9.91171 -0.97560 -0.92857 -0.81314 -0.77510 -0.76415 -0.72434 -0.69030 -0.67601 -0.62826 -0.60479 -0.57365 -0.55243 -0.53743 -0.50652 -0.48548 -0.45580 -0.43826 -0.42570 -0.41410 -0.40545 -0.40291 -0.38406 -0.37844 -0.36642 -0.36268 -0.35379 -0.34227 -0.33461 -0.31798 -0.30712 -0.30551 -0.28256 -0.26099 -0.24190 -0.22954 -0.20584 -0.20136</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="118">-0.10340 -0.07079 -0.04453 -0.01284 0.05543 0.06359 0.07930 0.09346 0.09531 0.10338 0.11080 0.12181 0.12624 0.13665 0.14818 0.15237 0.15265 0.16058 0.16826 0.17523 0.19307 0.19833 0.21336 0.21531 0.22622 0.24082 0.24786 0.25414 0.26321 0.27571 0.28163 0.28269 0.29556 0.30120 0.31399 0.32046 0.33113 0.33767 0.34281 0.35339 0.35876 0.36694 0.37292 0.37846 0.38407 0.39066 0.40157 0.40477 0.41710 0.42257 0.43020 0.43977 0.45958 0.46313 0.48408 0.49352 0.50366 0.50950 0.51662 0.53170 0.56026 0.56375 0.58740 0.59111 0.59674 0.62503 0.64317 0.65242 0.67395 0.67966 0.70188 0.73556 0.76138 0.78195 0.78739 0.81468 0.83330 0.85108 0.86721 0.89534 0.91362 0.94404 0.94738 0.96853 0.98173 0.99521 1.00333 1.06092 1.07634 1.10346 1.14039 1.14305 1.18958 1.21136 1.22144 1.24193 1.30246 1.30492 1.33986 1.38509 1.46423 1.48211 1.70427 22.26513 22.44213 22.49368 22.55941 22.57381 22.59506 22.64754 22.66176 22.69386 22.70391 22.73059 22.78354 31.39829 31.52536 41.56493</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O N N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.273175 -0.006181 -0.409410 -0.593690 -0.580244 0.364108 0.443159 0.217292 -0.150338 -0.423946 -0.467856 -0.369762 -0.232622 -0.243229 0.190065 0.236190 0.233437 0.241597 0.235660 0.237351 0.268678 0.271979 0.230104 0.232412 0.348420</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.273175 -0.006181 -0.060990 -0.124063 -0.102987 0.364108 0.443159 0.217292 -0.150338 -0.186594 -0.199178 -0.097783 -0.002518 -0.010817 0.190065</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.72232550e+00 6.63863135e-01 1.11358485e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.38884114e+02 -1.13407461e+00 1.45603775e+02 -1.70674828e+00 -1.50262251e+00 6.67587221e+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">-10.5159 -7.0925 -0.0005 -0.0003 0.0004 4.4158 64.0635 96.9104 143.5705</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="69">64.0607 96.9079 143.5689 190.7942 207.0733 254.6644 331.0571 341.1558 391.7472 411.8057 440.2479 466.9259 480.8877 512.0048 540.6623 578.6196 590.4640 645.3624 690.8727 701.8326 739.6790 746.4864 770.4371 785.7913 788.9607 881.6680 883.1372 895.2006 904.4305 963.0223 987.8292 996.5270 1013.7125 1035.6495 1043.5287 1092.7647 1131.5936 1159.6530 1174.5079 1187.6360 1207.2263 1218.3843 1224.9190 1275.8309 1294.8791 1310.5741 1354.0595 1381.3413 1387.0466 1397.1932 1446.0097 1452.4418 1461.9504 1482.1465 1495.6642 1574.2151 1586.4233 1614.7310 1661.5376 2969.1193 2977.0689 3049.5379 3055.6794 3120.8720 3136.9870 3154.1219 3163.5429 3169.3212 3516.9769</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">7.3228 3.8168 4.6164 4.3968 3.7876 2.8093 7.7677 3.8579 4.9905 4.3520 3.7654 3.7510 4.6315 3.8294 5.3240 7.5897 2.8030 3.2297 5.3686 5.6692 4.0850 2.1422 1.3802 2.9220 2.2144 2.2749 1.3694 1.4796 3.3968 1.3922 2.5688 1.3392 5.2178 2.1939 2.1608 2.8867 2.2932 1.2285 1.0614 1.5710 1.6129 3.1732 2.5591 1.5256 2.3186 1.5041 1.6220 4.6244 3.2364 2.0519 2.2668 1.1708 1.1556 2.6364 3.5290 7.0801 6.8990 6.5234 6.4742 1.0681 1.0624 1.0948 1.0975 1.0872 1.0892 1.0943 1.0932 1.0993 1.0788</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,10,12,4,5,11,6,7,8,15,9,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:25O1N2NCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;s4;s4;s5;s6;s2s7s8;s6;s7;s8;s10;s12s13;s1s3s11;s4;s4;s5;s5;s10;s11;s12;s13;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
