<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219207</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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="-1.25332"
                        y3="2.39655"
                        z3="-0.15252"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.54779"
                        y3="-1.10042"
                        z3="-0.01334"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.41285"
                        y3="0.33009"
                        z3="-0.10109"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.18858"
                        y3="1.18336"
                        z3="-0.18561"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.35752"
                        y3="-0.99416"
                        z3="0.3569"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.64549"
                        y3="0.89187"
                        z3="-0.46971"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.54074"
                        y3="0.25813"
                        z3="0.12621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11285"
                        y3="0.47051"
                        z3="-0.33017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.22994"
                        y3="0.92855"
                        z3="0.24547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.52808"
                        y3="-1.75308"
                        z3="0.43545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.8126"
                        y3="0.12782"
                        z3="-0.39661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7536"
                        y3="-1.19458"
                        z3="0.05548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.73102"
                        y3="1.01432"
                        z3="0.16478"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.95396"
                        y3="0.34938"
                        z3="0.05086"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.97135"
                        y3="-1.04095"
                        z3="-0.09032"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.74584"
                        y3="-1.72792"
                        z3="-0.11696"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.40534"
                        y3="-1.43395"
                        z3="0.65997"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.68034"
                        y3="1.93105"
                        z3="-0.80762"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.10029"
                        y3="-0.44136"
                        z3="-0.93509"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.22869"
                        y3="1.84955"
                        z3="0.84167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.48546"
                        y3="-2.78062"
                        z3="0.79301"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.7670"
                        y3="0.56366"
                        z3="-0.68742"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.66395"
                        y3="-1.7905"
                        z3="0.11426"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.69472"
                        y3="2.09622"
                        z3="0.27406"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.88767"
                        y3="0.91215"
                        z3="0.07321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.90982"
                        y3="-1.58231"
                        z3="-0.17782"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.70637"
                        y3="-2.81865"
                        z3="-0.22495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C14H11NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/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-5838.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=000219207.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">000219207</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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="27">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 7 16 4 5 6 8 10 17 11 18 9 13 9 19 20 12 21 12 22 23 14 24 15 25 16 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2154 1.3657 1.3564 1.4947 1.4023 1.4039 1.4909 1.3973 1.0917 1.3969 1.0933 1.4771 1.4107 1.3376 1.0944 1.0971 1.3994 1.0888 1.3988 1.0888 1.0896 1.3967 1.088 1.3976 1.0904 1.4052 1.087 1.0968</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 4 4 5 1 1 3 3 3 10 3 3 11 2 2 9 4 4 9 7 7 8 5 5 12 6 6 12 10 10 11 7 7 14 13 13 15 14 14 16 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">16 5 6 6 3 8 8 10 17 17 11 18 18 9 13 13 9 19 19 8 20 20 12 21 21 12 22 22 11 23 23 14 24 24 15 25 25 16 26 26 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">118.2002 121.6848 118.4169 119.8874 121.6467 121.7641 116.5847 119.8819 120.3641 119.7524 120.0646 119.3079 120.6266 117.6661 122.118 120.2151 121.5722 116.2309 122.1963 123.4331 115.2073 121.3581 120.1088 119.884 120.0072 119.9191 119.9644 120.116 120.1334 119.9176 119.9488 118.7746 120.5059 120.718 119.5212 120.1583 120.3205 118.5169 120.9537 120.5294 122.8681 115.8363 121.2956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">16 16 7 7 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 17 17 3 3 18 18 2 2 13 13 2 2 9 9 4 4 19 19 5 5 21 21 6 6 22 22 7 7 24 24 13 13 25 25 14 14 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 7 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 13 15 27 1 8 1 8 10 17 10 17 11 18 11 18 9 19 9 19 12 21 12 21 12 22 12 22 8 20 8 20 14 24 14 24 7 20 7 20 11 23 11 23 10 23 10 23 15 25 15 25 16 26 16 26 2 27 2 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-179.6714 -0.0015 -0.1758 179.8514 -155.7076 25.0569 23.0875 -156.148 179.2469 -0.2898 0.4691 -179.0675 -179.6296 0.0405 -0.8121 178.8579 36.1814 -143.5569 -144.5841 35.6776 0.1294 -179.8724 179.6689 -0.3329 0.5543 -179.708 -179.1113 0.6264 -30.6082 149.8387 149.7153 -29.8377 0.2641 179.8264 179.9258 -0.512 -179.818 -0.2916 -0.0955 179.431 -0.3887 179.7584 179.6132 -0.2398 0.0457 179.8986 -179.6916 0.1613 -0.3504 179.7181 -179.9117 0.1568 0.1855 -179.8128 -179.8831 0.1185 0.0842 -179.9444 -179.9174 0.0539</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6139 LenP2D= 20527.</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= 182 RedAO= T EigKep= 9.47D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 11 out of a maximum of 141</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="75">0.00134 0.00549 0.00861 0.01694 0.01821 0.01932 0.02005 0.02039 0.02049 0.02056 0.02070 0.02085 0.02092 0.02095 0.02103 0.02109 0.02110 0.02115 0.02118 0.02127 0.02183 0.02227 0.02936 0.04316 0.15450 0.15887 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16025 0.16068 0.21813 0.22000 0.22007 0.22068 0.22171 0.22356 0.23346 0.23688 0.24656 0.24999 0.25243 0.30859 0.33407 0.33743 0.34024 0.34042 0.34436 0.34505 0.34773 0.34824 0.34872 0.34954 0.35000 0.35086 0.35249 0.36926 0.40983 0.41606 0.42442 0.43885 0.44529 0.45723 0.45785 0.45875 0.46134 0.48048 0.51052 0.52614 0.58172 0.78496</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.27098591D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00206454 0.00000184 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000124 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.41338 2.60850 2.56560 2.84478 2.68780 2.68847 2.81182 2.66801 2.06740 2.65976 2.06940 2.77652 2.68936 2.58363 2.06642 2.07638 2.67191 2.07019 2.67733 2.07023 2.07090 2.66647 2.06972 2.67000 2.06907 2.68064 2.06797 2.07206 2.05897 2.15578 2.05293 2.07448 2.09335 2.10695 2.08289 2.10111 2.10840 2.07367 2.10723 2.05494 2.12102 2.06304 2.12454 2.09561 2.11012 2.11166 2.06141 2.17161 2.05219 2.05938 2.09822 2.09058 2.09438 2.09435 2.09448 2.09436 2.09098 2.09528 2.09693 2.08559 2.08746 2.11013 2.07332 2.10299 2.10688 2.06512 2.11965 2.09842 2.15884 2.02165 2.10270 3.14106 0.00024 -0.00001 3.14118 -3.12930 0.01290 0.01079 -3.13019 3.14001 -0.00043 -0.00006 -3.14050 -3.14065 0.00053 -0.00049 3.14069 0.00485 -3.13519 -3.13736 0.00578 0.00046 -3.14119 3.14092 -0.00073 0.00063 -3.14116 -3.14053 0.00086 -0.00130 3.14035 3.13954 -0.00200 -0.00017 -3.14158 -3.14097 0.00080 -3.14060 0.00094 -0.00051 3.14103 -0.00032 3.14137 3.14133 -0.00016 -0.00023 3.14127 3.14157 -0.00013 -0.00013 -3.14157 3.14128 -0.00015 0.00034 -3.14127 -3.14141 0.00017 -0.00028 -3.14145 3.14133 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00007 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00015 0.00011 0.00004 0.00006 0.00007 -0.00012 -0.00001 -0.00006 0.00007 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00009 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00034 -0.00029 0.00002 0.00024 0.00275 0.00296 0.00263 0.00284 -0.00029 0.00004 -0.00017 0.00016 0.00018 0.00000 0.00006 -0.00012 0.00124 0.00169 0.00102 0.00148 0.00018 0.00019 -0.00015 -0.00014 0.00004 0.00001 0.00023 0.00020 -0.00057 -0.00031 0.00005 0.00031 0.00036 0.00030 -0.00028 -0.00033 0.00033 0.00007 -0.00011 -0.00037 -0.00008 -0.00010 -0.00008 -0.00011 -0.00003 0.00000 -0.00001 0.00002 -0.00015 -0.00016 -0.00009 -0.00010 -0.00011 -0.00007 -0.00010 -0.00005 0.00018 -0.00005 0.00014 -0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00008 -0.00004 0.00000 -0.00003 0.00009 -0.00002 0.00006 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00002 -0.00004 -0.00010 -0.00010 0.00020 0.00003 -0.00005 0.00002 0.00001 0.00004 -0.00006 -0.00006 0.00005 0.00001 0.00002 -0.00007 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00021 -0.00012 -0.00003 0.00031 -0.00020 -0.00032 -0.00040 -0.00052 -0.00002 -0.00004 0.00018 0.00016 -0.00003 0.00009 -0.00022 -0.00010 0.00014 0.00009 0.00026 0.00020 -0.00003 -0.00005 -0.00001 -0.00002 0.00011 0.00010 -0.00002 -0.00003 -0.00015 -0.00036 0.00018 -0.00003 0.00016 0.00009 -0.00017 -0.00025 -0.00013 0.00008 -0.00008 0.00013 -0.00008 0.00000 -0.00007 0.00001 0.00004 -0.00004 0.00005 -0.00002 -0.00005 -0.00004 0.00002 0.00004 -0.00009 -0.00006 -0.00010 -0.00007 0.00014 -0.00022 0.00011 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00010 -0.00003 0.00001 -0.00007 0.00006 -0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00009 0.00000 -0.00004 -0.00003 0.00007 0.00001 -0.00010 0.00009 -0.00002 0.00007 -0.00005 -0.00005 0.00003 0.00001 0.00006 -0.00016 0.00010 0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00055 -0.00041 -0.00002 0.00055 0.00255 0.00265 0.00223 0.00233 -0.00031 0.00000 0.00001 0.00032 0.00015 0.00009 -0.00016 -0.00021 0.00138 0.00178 0.00128 0.00168 0.00014 0.00014 -0.00016 -0.00016 0.00015 0.00011 0.00021 0.00017 -0.00072 -0.00067 0.00022 0.00027 0.00052 0.00039 -0.00045 -0.00058 0.00020 0.00015 -0.00019 -0.00024 -0.00016 -0.00011 -0.00015 -0.00010 0.00001 -0.00004 0.00005 0.00000 -0.00020 -0.00020 -0.00007 -0.00007 -0.00020 -0.00013 -0.00020 -0.00013 0.00032 -0.00027 0.00025 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.41348 2.60847 2.56560 2.84472 2.68786 2.68844 2.81188 2.66798 2.06739 2.65979 2.06939 2.77651 2.68937 2.58360 2.06642 2.07639 2.67193 2.07019 2.67730 2.07023 2.07091 2.66646 2.06972 2.67000 2.06908 2.68064 2.06797 2.07205 2.05896 2.15568 2.05302 2.07448 2.09330 2.10692 2.08296 2.10113 2.10830 2.07376 2.10721 2.05501 2.12097 2.06299 2.12457 2.09562 2.11018 2.11150 2.06151 2.17162 2.05221 2.05936 2.09820 2.09062 2.09437 2.09436 2.09447 2.09435 2.09099 2.09528 2.09691 2.08556 2.08747 2.11015 2.07333 2.10299 2.10687 2.06512 2.11964 2.09843 2.15883 2.02163 2.10272 -3.14158 -0.00017 -0.00003 -3.14146 -3.12675 0.01555 0.01302 -3.12787 3.13970 -0.00043 -0.00005 -3.14017 -3.14050 0.00063 -0.00065 3.14048 0.00623 -3.13341 -3.13607 0.00747 0.00061 -3.14105 3.14076 -0.00090 0.00078 -3.14104 -3.14033 0.00103 -0.00202 3.13968 3.13976 -0.00173 0.00036 -3.14119 -3.14143 0.00021 -3.14039 0.00109 -0.00070 3.14079 -0.00048 3.14127 3.14118 -0.00026 -0.00022 3.14123 -3.14157 -0.00013 -0.00033 3.14142 3.14121 -0.00022 0.00014 -3.14140 3.14158 0.00004 0.00004 3.14147 3.14158 -0.00018</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">0.000070 0.000010 0.008564 0.002065</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">-9.946087e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 7 16 4 5 6 8 10 17 11 18 9 13 9 19 20 12 21 12 22 23 14 24 15 25 16 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2771 1.3804 1.3577 1.5054 1.4223 1.4227 1.488 1.4119 1.094 1.4075 1.0951 1.4693 1.4231 1.3672 1.0935 1.0988 1.4139 1.0955 1.4168 1.0955 1.0959 1.411 1.0952 1.4129 1.0949 1.4185 1.0943 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">7 4 4 5 1 1 3 3 3 10 3 3 11 2 2 9 4 4 9 7 7 8 5 5 12 6 6 12 10 10 11 7 7 14 13 13 15 14 14 16 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">16 5 6 6 3 8 8 10 17 17 11 18 18 9 13 13 9 19 19 8 20 20 12 21 21 12 22 22 11 23 23 14 24 24 15 25 25 16 26 26 15 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.9702 123.5171 117.6241 118.8587 119.9399 120.7196 119.3405 120.385 120.8026 118.8124 120.7354 117.7394 121.5252 118.2033 121.7271 120.0696 120.901 120.9891 118.1098 124.4243 117.582 117.9938 120.2194 119.7815 119.9992 119.9973 120.0047 119.998 119.8041 120.0507 120.1452 119.4956 119.6026 120.9018 118.7923 120.4926 120.7152 118.3226 121.4469 120.2305 123.6923 115.8318 120.476</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">16 16 7 7 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 17 17 3 3 18 18 2 2 13 13 2 2 9 9 4 4 19 19 5 5 21 21 6 6 22 22 7 7 24 24 13 13 25 25 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">7 7 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">9 13 15 27 1 8 1 8 10 17 10 17 11 18 11 18 9 19 9 19 12 21 12 21 12 22 12 22 8 20 8 20 14 24 14 24 7 20 7 20 11 23 11 23 10 23 10 23 15 25 15 25 16 26 16 26 2 27 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-180.0306 0.0136 -0.0006 -180.0238 -179.2957 0.7394 0.6181 -179.3469 179.9094 -0.0244 -0.0034 -179.9371 -179.946 0.0306 -0.0281 179.9485 0.278 -179.6333 -179.7574 0.3314 0.0264 -179.9771 179.9615 -0.042 0.0363 -179.975 -179.9394 0.0493 -0.0744 179.9287 179.8821 -0.1148 -0.0096 -179.9994 -179.9646 0.0456 -179.9429 0.054 -0.0291 179.9678 -0.0183 179.9875 179.9852 -0.009 -0.0129 179.9813 -180.0016 -0.0074 -0.0075 180.0015 179.9823 -0.0088 0.0195 -179.9815 180.0105 0.0096 -0.0161 180.0082 179.9849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.253319"
                                 y3="2.396554"
                                 z3="-0.152519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.547785"
                                 y3="-1.100425"
                                 z3="-0.013342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.412854"
                                 y3="0.330085"
                                 z3="-0.101085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.188576"
                                 y3="1.183363"
                                 z3="-0.18561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.357516"
                                 y3="-0.994164"
                                 z3="0.356899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.645492"
                                 y3="0.891869"
                                 z3="-0.469711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.540737"
                                 y3="0.25813"
                                 z3="0.126211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.112847"
                                 y3="0.47051"
                                 z3="-0.330165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.229938"
                                 y3="0.928549"
                                 z3="0.245474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.52808"
                                 y3="-1.75308"
                                 z3="0.435449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.812598"
                                 y3="0.127815"
                                 z3="-0.396609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.753598"
                                 y3="-1.194581"
                                 z3="0.055476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.731017"
                                 y3="1.01432"
                                 z3="0.164777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.953958"
                                 y3="0.349384"
                                 z3="0.050859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.971345"
                                 y3="-1.040945"
                                 z3="-0.090322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.745842"
                                 y3="-1.727921"
                                 z3="-0.116962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.405342"
                                 y3="-1.433954"
                                 z3="0.659973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.680344"
                                 y3="1.931052"
                                 z3="-0.807615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.10029"
                                 y3="-0.44136"
                                 z3="-0.935093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.228686"
                                 y3="1.849545"
                                 z3="0.841669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.485456"
                                 y3="-2.780615"
                                 z3="0.793011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.766996"
                                 y3="0.563662"
                                 z3="-0.687418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.66395"
                                 y3="-1.790499"
                                 z3="0.114261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.694722"
                                 y3="2.09622"
                                 z3="0.274059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.887667"
                                 y3="0.91215"
                                 z3="0.073205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.909819"
                                 y3="-1.582312"
                                 z3="-0.177821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.706368"
                                 y3="-2.818653"
                                 z3="-0.22495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.166878 0.000000 2.370118 5.163526 0.000000 1.215368 4.382437 1.494685 0.000000 3.602184 4.920401 1.402301 2.530289 0.000000 2.843797 6.521824 1.403881 2.490405 2.428845 0.000000 4.364105 1.365722 4.959325 3.855005 5.061061 6.247094 0.000000 2.368040 2.914985 2.539953 1.490891 2.952968 3.784459 2.479523 0.000000 2.912044 2.433196 3.707856 2.469812 4.071740 4.927743 1.477119 1.337555 0.000000 4.768617 6.127276 2.423051 3.805482 1.397263 2.798009 6.400870 4.334382 5.464976 0.000000 4.227910 7.471995 2.426318 3.780508 2.802506 1.396875 7.373049 4.937799 6.129085 2.424886 0.000000 5.019110 7.302314 2.797892 4.292100 2.423269 2.420123 7.437923 5.157861 6.351888 1.399355 1.398783 0.000000 5.182167 2.429796 6.187569 4.934951 6.414137 7.404759 1.410701 3.692134 2.503850 7.773433 8.607811 8.768117 0.000000 6.539308 2.809935 7.368404 6.203399 7.440190 8.632255 2.416121 4.857593 3.773809 8.747184 9.779312 9.829572 1.396675 0.000000 7.111027 2.425512 7.510408 6.549905 7.342642 8.839094 2.764478 5.093822 4.241437 8.545396 9.858263 9.727249 2.414043 1.397587 0.000000 6.481062 1.356403 6.493472 5.729639 6.165543 7.849812 2.335767 4.251730 3.676679 7.294911 8.761784 8.517903 2.756716 2.408922 1.405170 0.000000 3.918679 4.023905 2.169360 2.759048 1.091744 3.421098 4.326614 2.629117 3.563416 2.158302 3.894211 3.410797 5.711519 6.632647 6.432693 5.217733 0.000000 2.556618 6.972110 2.160743 2.674853 3.415092 1.093296 6.509420 4.092608 5.121023 3.891172 2.168545 3.415609 7.530884 8.819854 9.176001 8.307426 4.318879 0.000000 3.240129 2.697077 2.758005 2.205136 2.831192 4.003119 2.751624 1.094350 2.132251 4.094394 4.974977 5.010868 4.063360 5.015523 4.979992 3.951535 2.407573 4.465174 0.000000 2.729098 3.342662 4.056890 2.709660 4.602448 5.137555 2.183108 2.126036 1.097125 5.980865 6.402718 6.758145 2.723498 4.093106 4.819859 4.478092 4.213370 5.179320 3.111014 0.000000 5.716602 6.314526 3.409742 4.684707 2.157278 3.886800 6.781858 4.977863 6.024337 1.088805 3.411080 2.160474 8.177634 9.031688 8.678952 7.363959 2.481546 4.979939 4.616929 6.607865 0.000000 4.900907 8.506418 3.413006 4.647340 3.891269 2.157752 8.353069 5.891423 7.068275 3.411872 1.088764 2.161084 9.546810 10.748480 10.873971 9.801574 4.982967 2.497663 5.957890 7.275381 4.310601 0.000000 6.087385 8.241667 3.887528 5.381705 3.409623 3.407388 8.456590 6.219410 7.411891 2.160209 2.160027 1.089640 9.804844 10.831578 10.663638 9.412840 4.308209 4.316768 6.012303 7.828632 2.487341 2.489052 0.000000 4.975468 3.408314 6.368866 4.989108 6.796096 7.475453 2.175343 3.979679 2.727532 8.186087 8.757791 9.069248 1.088011 2.164932 3.406515 3.844420 6.214637 7.455796 4.563037 2.542511 8.695274 9.633134 10.134933 0.000000 7.297129 3.900354 8.322729 7.086167 8.467441 9.548628 3.410644 5.805713 4.660942 9.792393 10.739254 10.847818 2.161010 1.090421 2.163554 3.404931 7.683520 9.662341 6.028465 4.814078 10.100003 11.684655 11.863636 2.500274 0.000000 8.194056 3.400374 8.539908 7.618151 8.305460 9.874753 3.851023 6.151599 5.327747 9.459345 10.860139 10.673014 3.406912 2.167352 1.086953 2.169724 7.364475 10.232868 5.968740 5.893217 9.521010 11.883303 11.579326 4.317690 2.507159 0.000000 7.197369 2.083123 6.882933 6.322828 6.359088 8.238794 3.308867 4.872685 4.516141 7.342262 9.015760 8.619007 3.852814 3.415993 2.185987 1.096775 5.369363 8.801290 4.377171 5.391536 7.263610 10.069685 9.432657 4.940154 4.331957 2.527045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5293957 0.2143665 0.1899722</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </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">
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                           </atom>
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                                 x3="-5.933154"
                                 y3="-1.631928"
                                 z3="0.002001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.734398"
                                 y3="2.178695"
                                 z3="-0.101782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.996816"
                                 y3="1.051765"
                                 z3="-0.013054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.085263"
                                 y3="-1.485821"
                                 z3="0.128673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.90879"
                                 y3="-2.766321"
                                 z3="0.173529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.134876 0.000000 2.411693 5.308486 0.000000 1.277105 4.383372 1.505394 0.000000 3.718806 5.206466 1.422320 2.579503 0.000000 2.806685 6.681762 1.422680 2.505255 2.449553 0.000000 4.312150 1.380360 5.093469 3.868694 5.365106 6.343906 0.000000 2.405506 2.895888 2.583674 1.487952 3.021967 3.862267 2.509815 0.000000 2.843479 2.445635 3.840425 2.484494 4.389085 4.988755 1.469269 1.367197 0.000000 4.870834 6.498722 2.459216 3.863032 1.411850 2.823244 6.753284 4.433655 5.800702 0.000000 4.214158 7.728973 2.460037 3.812540 2.828722 1.407485 7.551732 5.042204 6.264309 2.449030 0.000000 5.072725 7.653684 2.842916 4.346936 2.449884 2.445857 7.731174 5.275825 6.608998 1.413914 1.416780 0.000000 5.150025 2.448848 6.333786 4.986031 6.734611 7.491267 1.423148 3.781549 2.505890 8.134772 8.768548 9.055080 0.000000 6.531410 2.844290 7.539474 6.270395 7.774135 8.766257 2.448222 4.956199 3.793956 9.141447 9.995831 10.166586 1.411036 0.000000 7.104234 2.447888 7.680444 6.597001 7.653552 9.011600 2.792237 5.153101 4.261460 8.942612 10.126545 10.099372 2.430587 1.412904 0.000000 6.455430 1.357655 6.644200 5.739969 6.445155 8.028481 2.346600 4.252986 3.683986 7.676711 9.044623 8.893551 2.765537 2.431112 1.418533 0.000000 4.095169 4.349028 2.193975 2.831426 1.094022 3.449918 4.726505 2.691944 4.001116 2.163103 3.922566 3.432258 6.139983 7.050880 6.787045 5.513731 0.000000 2.421878 7.032512 2.161828 2.655532 3.429912 1.095077 6.484401 4.137903 5.045667 3.917978 2.189069 3.448926 7.485119 8.829844 9.241571 8.390070 4.341943 0.000000 3.383883 2.547564 2.813703 2.255048 2.696408 4.223685 2.724278 1.093504 2.115134 4.051683 5.193261 5.127176 4.134406 5.089837 4.980685 3.851373 2.006199 4.736067 0.000000 2.491439 3.422956 4.160393 2.664771 4.994181 5.074780 2.204775 2.118196 1.098771 6.380160 6.440852 7.002066 2.703402 4.109281 4.874100 4.547296 4.801805 4.891595 3.081288 0.000000 5.845011 6.751441 3.449703 4.750572 2.174832 3.918744 7.209172 5.077862 6.429153 1.095500 3.442516 2.179031 8.623203 9.510773 9.152663 7.814813 2.483245 5.013444 4.489076 7.127080 0.000000 4.855882 8.756293 3.451228 4.678313 3.924240 2.173320 8.500926 6.002664 7.160802 3.442070 1.095518 2.181614 9.664254 10.931822 11.129883 10.084538 5.018069 2.527955 6.236829 7.224247 4.348350 0.000000 6.142409 8.637393 3.938790 5.442682 3.442256 3.439103 8.781883 6.348553 7.690532 2.179895 2.183490 1.095875 10.121676 11.207070 11.085171 9.842384 4.333246 4.358961 6.138457 8.097671 2.510427 2.514847 0.000000 4.930078 3.428987 6.494632 5.043482 7.107202 7.508001 2.182854 4.085571 2.719165 8.519020 8.853107 9.304241 1.095247 2.185854 3.433300 3.860118 6.657006 7.341786 4.677329 2.453298 9.118368 9.667858 10.391976 0.000000 7.295663 3.939196 8.495706 7.166331 8.807434 9.671500 3.446225 5.924158 4.683703 10.187247 10.939749 11.175697 2.181225 1.094907 2.185279 3.434103 8.116565 9.655708 6.139070 4.814281 10.584647 11.844144 12.228108 2.529107 0.000000 8.197855 3.423279 8.714220 7.670699 8.609276 10.063249 3.885710 6.214266 5.354698 9.858272 11.147793 11.059107 3.435628 2.192520 1.094322 2.184700 7.695336 10.320221 5.970611 5.958302 9.994066 12.165338 12.019972 4.359857 2.543079 0.000000 7.179640 2.083940 7.036773 6.326280 6.617767 8.452697 3.321308 4.852968 4.529023 7.728914 9.346105 9.029675 3.861590 3.433159 2.189119 1.096485 5.598293 8.932049 4.230743 5.479683 7.711978 10.417127 9.908588 4.955743 4.355737 2.525615 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6186953 0.2021652 0.1797210</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6096 LenP2D= 20294.</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= 182 RedAO= T EigKep= 9.98D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27.</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">-668.921909860109</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.949215258824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027305398715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.062103587855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112888329031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.674828190421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.387275397434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.110492180620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.435663990198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.139896863594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029404682974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142187395456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002290531862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142325731588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138336132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142354046388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028314800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142357547225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003500837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310569335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046977889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310808536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310802625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000005912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310960488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310973194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310973673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310973766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.142310973768</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">-669.142310974</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">6.664839026964e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.387416406248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.136764595287e+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=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 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">8.79716001e-01 -7.90727932e-01 4.25043815e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004828983 0.080284151 0.003358891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004908377 -0.007823469 -0.002434594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414896 0.005911325 -0.002644150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005510723 -0.068089267 -0.002445470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008212031 -0.006820069 0.001309338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004640250 0.009519467 -0.002696744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007814879 0.003200778 0.001971185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021148187 -0.008814393 -0.007198703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026369960 0.005466748 0.006800817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000690986 -0.009590580 0.003906645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007029306 0.006714249 -0.002910265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009006819 -0.007391699 0.001050967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001540421 0.004369892 0.002896944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009973200 0.008144537 0.000174493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005077158 -0.008642637 -0.001191141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003750093 -0.004940777 -0.001478760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654440 -0.000599979 0.000576388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001475441 0.001345532 -0.000277307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004543037 -0.003184531 0.002333219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003861333 0.002697986 -0.002116607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000023950 -0.004286956 0.001715277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004107103 0.001602521 -0.001408278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003549071 -0.002472553 0.000186393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001143093 0.004554333 0.000516372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883612 0.001657504 -0.000025331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004115128 -0.003137272 -0.000122683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000431253 0.000325158 0.000153101</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.080284151</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013079124</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156594453226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156871769637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277316411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156870683075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001086561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156872359792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001676716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858346291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014013501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156856948730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001397561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858670397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001721666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858646320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858680394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858681324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858681408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156858681408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-669.156858681</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.657711298364e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.362727897089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.124873944227e+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=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-18.743072 -14.010507 -9.982946 -9.960272 -9.950702 -9.938361 -9.931410 -9.930841 -9.922428 -9.920647 -9.918158 -9.917987 -9.915093 -9.913447 -9.910664 -9.909570 -0.935707 -0.878426 -0.783875 -0.745822 -0.740779 -0.701539 -0.684452 -0.680845 -0.612383 -0.585414 -0.572982 -0.553030 -0.530529 -0.491816 -0.477436 -0.465573 -0.442138 -0.435767 -0.419767 -0.407830 -0.400273 -0.381300 -0.379493 -0.375484 -0.369977 -0.360827 -0.360129 -0.342033 -0.327585 -0.320541 -0.316168 -0.301543 -0.285482 -0.269422 -0.235771 -0.231508 -0.222058 -0.216335 -0.199200 -0.119670 -0.074018 -0.063942 -0.044074 -0.018647 0.032832 0.082121 0.084474 0.091993 0.111235 0.111781 0.117043 0.119359 0.124954 0.130642 0.133350 0.150414 0.163604 0.175003 0.187673 0.195126 0.205136 0.208067 0.216014 0.222603 0.234554 0.243599 0.249525 0.250803 0.263513 0.267433 0.277501 0.286820 0.287735 0.303553 0.308325 0.315675 0.317366 0.323967 0.327884 0.345224 0.348899 0.351248 0.354550 0.360130 0.361462 0.366133 0.373240 0.383172 0.387559 0.393242 0.395656 0.405373 0.408726 0.414211 0.417684 0.429701 0.434284 0.443077 0.472716 0.477890 0.483195 0.501173 0.502178 0.527330 0.533449 0.545797 0.567990 0.577242 0.593353 0.609993 0.614740 0.622602 0.639379 0.651321 0.659052 0.678175 0.684743 0.702600 0.727055 0.780874 0.809768 0.825657 0.837657 0.874126 0.897730 0.899959 0.916740 0.922329 0.940836 0.956612 0.965454 0.983111 1.017779 1.046440 1.050402 1.065849 1.114067 1.141427 1.150836 1.156075 1.189737 1.232641 1.260387 1.301460 1.370823 1.401003 1.441017 1.463363 1.521900 1.675797 22.258280 22.390916 22.464165 22.486498 22.513018 22.547383 22.568843 22.604275 22.621177 22.675818 22.692816 22.722546 22.765655 22.775556 31.524754 41.556089</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">29.117426 22.045928 15.955721 15.954988 15.955552 15.955735 15.955410 15.954292 15.953383 15.953572 15.956033 15.954515 15.955548 15.955625 15.952843 15.954368 2.593288 1.820990 1.512294 1.657723 1.674450 1.668793 1.630282 1.647446 1.624511 1.547747 1.605446 1.476016 1.533433 1.240565 1.179359 1.166643 1.475518 1.341745 1.398450 1.418056 1.304290 1.328515 1.241323 1.065918 1.683393 1.530877 1.229491 1.506472 1.505501 1.144875 1.515944 1.495373 1.187453 1.286595 1.192906 1.277662 1.419549 1.871534 2.354199 1.623360 1.577669 1.481037 1.389701 1.564547 1.741372 1.817323 1.165855 1.258603 1.199156 1.827417 1.198555 1.319286 1.270012 1.268331 1.229710 1.333544 1.323602 1.492422 1.398238 1.713965 1.194787 1.289296 1.204539 1.270197 1.393949 1.293343 1.412948 1.260324 1.277771 1.020891 1.510223 1.322025 1.500726 1.416210 1.842818 1.472098 1.325551 1.346399 2.162980 2.173613 1.447961 1.546222 1.778655 1.401022 1.478201 1.721139 1.764093 1.928971 1.491281 1.835784 1.501350 2.177612 2.052717 1.487484 2.048610 2.457183 2.056328 2.215553 1.544901 2.174076 1.506558 1.495896 2.136666 2.461930 2.496397 2.622584 2.477529 2.355142 2.512546 2.912366 2.496178 2.547646 2.091554 2.260200 2.587162 2.139854 2.401509 2.073575 2.711738 2.663028 2.513798 2.399617 2.672155 2.881188 2.825321 2.893666 2.790167 2.701983 2.882493 2.842970 2.709035 2.960724 2.959088 2.808824 2.948483 2.893400 2.644071 2.619477 2.891203 2.613740 2.639665 2.715647 2.695918 2.705411 3.063367 2.944463 3.427048 3.094726 2.940730 5.163817 57.411857 57.407370 57.410584 57.410443 57.405590 57.405821 57.401055 57.397527 57.393384 57.396333 57.388651 57.385518 57.392923 57.385873 80.070091 105.844387</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.657711298364D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1734.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T06:46:33.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.183547 -0.036890 0.308043 0.031218 -0.373840 -0.379742 0.131418 -0.270912 -0.236240 -0.235987 -0.233001 -0.231191 -0.315337 -0.186557 -0.178770 -0.367932 0.266770 0.271497 0.281328 0.258225 0.234487 0.235695 0.235271 0.250713 0.243814 0.237552 0.243916</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.93836 -9.93141 -9.93084 -9.92243 -9.92065 -9.91816 -9.91799 -9.91509 -9.91345 -9.91066 -9.90957 -0.93571 -0.87843 -0.78387 -0.74582 -0.74078 -0.70154 -0.68445 -0.68085 -0.61238 -0.58541 -0.57298 -0.55303 -0.53053 -0.49182 -0.47744 -0.46557 -0.44214 -0.43577 -0.41977 -0.40783 -0.40027 -0.38130 -0.37949 -0.37548 -0.36998 -0.36083 -0.36013 -0.34203 -0.32758 -0.32054 -0.31617 -0.30154 -0.28548 -0.26942 -0.23577 -0.23151 -0.22206 -0.21634 -0.19920</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.11967 -0.07402 -0.06394 -0.04407 -0.01865 0.03283 0.08212 0.08447 0.09199 0.11123 0.11178 0.11704 0.11936 0.12495 0.13064 0.13335 0.15041 0.16360 0.17500 0.18767 0.19513 0.20514 0.20807 0.21601 0.22260 0.23455 0.24360 0.24953 0.25080 0.26351 0.26743 0.27750 0.28682 0.28773 0.30355 0.30833 0.31567 0.31737 0.32397 0.32788 0.34522 0.34890 0.35125 0.35455 0.36013 0.36146 0.36613 0.37324 0.38317 0.38756 0.39324 0.39566 0.40537 0.40873 0.41421 0.41768 0.42970 0.43428 0.44308 0.47272 0.47789 0.48320 0.50117 0.50218 0.52733 0.53345 0.54580 0.56799 0.57724 0.59335 0.60999 0.61474 0.62260 0.63938 0.65132 0.65905 0.67817 0.68474 0.70260 0.72706 0.78087 0.80977 0.82566 0.83766 0.87413 0.89773 0.89996 0.91674 0.92233 0.94084 0.95661 0.96545 0.98311 1.01778 1.04644 1.05040 1.06585 1.11407 1.14143 1.15084 1.15607 1.18974 1.23264 1.26039 1.30146 1.37082 1.40100 1.44102 1.46336 1.52190 1.67580 22.25828 22.39092 22.46416 22.48650 22.51302 22.54738 22.56884 22.60427 22.62118 22.67582 22.69282 22.72255 22.76566 22.77556 31.52475 41.55609</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-18.74307 -14.01051 -9.98295 -9.96027 -9.95070 -9.93836 -9.93141 -9.93084 -9.92243 -9.92065 -9.91816 -9.91799 -9.91509 -9.91345 -9.91066 -9.90957 -0.93571 -0.87843 -0.78387 -0.74582 -0.74078 -0.70154 -0.68445 -0.68085 -0.61238 -0.58541 -0.57298 -0.55303 -0.53053 -0.49182 -0.47744 -0.46557 -0.44214 -0.43577 -0.41977 -0.40783 -0.40027 -0.38130 -0.37949 -0.37548 -0.36998 -0.36083 -0.36013 -0.34203 -0.32758 -0.32054 -0.31617 -0.30154 -0.28548 -0.26942 -0.23577 -0.23151 -0.22206 -0.21634 -0.19920 -0.11967 -0.07402 -0.06394 -0.04407 -0.01865 0.03283 0.08212 0.08447 0.09199 0.11123 0.11178 0.11704 0.11936 0.12495 0.13064 0.13335 0.15041 0.16360 0.17500 0.18767 0.19513 0.20514 0.20807 0.21601 0.22260 0.23455 0.24360 0.24953 0.25080 0.26351 0.26743 0.27750 0.28682 0.28773 0.30355 0.30833 0.31567 0.31737 0.32397 0.32788 0.34522 0.34890 0.35125 0.35455 0.36013 0.36146 0.36613 0.37324 0.38317 0.38756 0.39324 0.39566 0.40537 0.40873 0.41421 0.41768 0.42970 0.43428 0.44308 0.47272 0.47789 0.48320 0.50117 0.50218 0.52733 0.53345 0.54580 0.56799 0.57724 0.59335 0.60999 0.61474 0.62260 0.63938 0.65132 0.65905 0.67817 0.68474 0.70260 0.72706 0.78087 0.80977 0.82566 0.83766 0.87413 0.89773 0.89996 0.91674 0.92233 0.94084 0.95661 0.96545 0.98311 1.01778 1.04644 1.05040 1.06585 1.11407 1.14143 1.15084 1.15607 1.18974 1.23264 1.26039 1.30146 1.37082 1.40100 1.44102 1.46336 1.52190 1.67580 22.25828 22.39092 22.46416 22.48650 22.51302 22.54738 22.56884 22.60427 22.62118 22.67582 22.69282 22.72255 22.76566 22.77556 31.52475 41.55609</array>
                        <matrix cols="182"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="182">0.58056 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11810 0.00260 0.01648 -0.00769 0.01666 0.03087 -0.00306 0.00852 0.02421 0.00744 0.01720 -0.00858 -0.01183 0.01697 0.01853 0.01319 -0.01946 0.00870 -0.00426 -0.02105 0.00923 0.00328 -0.00222 0.00016 -0.03647 0.01927 -0.00692 0.01511 0.02101 0.00001 0.00992 -0.01358 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00045 0.00007 0.00000 -0.00004 -0.00006 0.00003 0.00007 0.00000 0.00005 -0.00672 -0.00455 0.00390 0.00056 -0.00046 0.00863 0.01172 -0.01602 -0.01021 0.02518 -0.01193 0.00879 -0.01686 0.02168 -0.00063 -0.01345 0.01256 0.00596 -0.00363 0.02915 -0.01243 -0.00062 -0.00018 -0.00382 -0.01405 0.00086 0.00466 -0.00006 0.00734 -0.00345 0.00031 0.00023 -0.00176 -0.00410 -0.00054 -0.00761 -0.00882 -0.00020 -0.01977 -0.00560 -0.00031 -0.00222 0.00021 -0.00255 -0.00019 -0.00883 0.00462 -0.00023 0.00282 0.01778 -0.00757 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                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">1.13254 0.85916 0.97463 0.86905 1.34396 1.04828 0.97019 0.47196 0.21850 0.36175 1.15977 0.83029 0.88897 0.75770 1.10271 0.99208 0.82354 0.19644 0.02428 0.28206 1.17439 0.81383 0.75487 0.46825 0.90915 0.91343 0.77468 -0.10416 -0.23300 0.23325 1.17460 0.81374 0.78755 0.37810 0.93734 0.85680 0.68280 0.04121 0.04403 0.18757 1.17440 0.81398 0.75422 0.56233 0.94233 0.92082 0.74192 0.11916 0.07121 0.23720 1.17441 0.81400 0.75561 0.56113 0.91314 0.96358 0.72613 0.03163 0.19532 0.21580 1.17442 0.81396 0.77039 0.38040 0.93810 0.86498 0.76536 -0.02544 -0.07922 0.21379 1.17438 0.81390 0.75579 0.55208 0.91060 0.95679 0.74369 0.01302 0.11592 0.23801 1.17443 0.81387 0.76087 0.56236 0.92154 0.95920 0.71107 -0.00240 0.13790 0.21319 1.17441 0.81411 0.75376 0.53224 0.91093 0.94024 0.75547 -0.03310 0.15567 0.24492 1.17441 0.81413 0.75481 0.53382 0.93808 0.91686 0.75115 0.10959 -0.00557 0.24488 1.17445 0.81413 0.75935 0.53200 0.93618 0.91970 0.73630 0.11312 0.00420 0.23779 1.17439 0.81406 0.75650 0.52570 0.91734 0.94510 0.74904 -0.00833 0.18626 0.24192 1.17444 0.81413 0.75907 0.52561 0.94179 0.92520 0.73014 0.10045 -0.00367 0.22895 1.17441 0.81416 0.75821 0.51371 0.93648 0.91902 0.75079 0.10088 -0.03792 0.24199 1.17444 0.81415 0.77087 0.49615 0.87706 0.95773 0.74343 0.13902 0.17473 0.22055 0.51773 0.25336 0.50946 0.21095 0.51207 0.22928 0.50903 0.22225 0.51566 0.25423 0.51553 0.25256 0.51548 0.25250 0.51341 0.24417 0.51453 0.24245 0.51297 0.25220 0.51623 0.24040</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.250032 -0.057847 0.295302 0.096251 -0.337571 -0.350756 0.183262 -0.274193 -0.252031 -0.248629 -0.232157 -0.227218 -0.301972 -0.196108 -0.171738 -0.368117 0.228911 0.279586 0.258652 0.268727 0.230105 0.231916 0.232019 0.242418 0.243022 0.234834 0.243365</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">9.64612606e-01 -8.30832328e-01 6.24097531e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4518 -2.1118 0.1586</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2398</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.4318 -89.7586 -98.7784</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1554 0.1188 -0.4683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.5578 -7.7690 -16.7888 6.1554 0.1188 -0.4683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.8393 -24.2719 6.8984 14.1678 -8.3694 2.2194 1.1007 4.8801 4.6635 -0.5825</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5381.3005 -877.7473 -111.9956 -22.2514 -16.2516 25.5552 21.0473 -42.1754 25.8563 -1098.8105 -1279.1084 -181.8430 -11.0109 -14.6330 -13.1409</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">-669.1568587</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.903E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.307E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.2581018,-5.7760328,-12.4820691,4.5763875,0.0883313,-0.3481995</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9646126 -0.8308323 0.0624098</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.19425456"
                        y3="2.27200899"
                        z3="-0.17490838">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000128 0.000069779 -0.000004624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007570 0.000019175 0.000022610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002142 0.000056929 -0.000002897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000026842 -0.000102232 0.000000740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000019437 -0.000042405 0.000000960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023751 -0.000003331 -0.000003243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011747 -0.000022734 -0.000093035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000057632 0.000018562 0.000009004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019429 -0.000019730 0.000031253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023536 -0.000004723 0.000003868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000012400 -0.000016525 -0.000001055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004278 0.000015799 0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004456 0.000011028 0.000026811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008747 -0.000004218 -0.000000744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001549 0.000002208 -0.000008388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000880 -0.000000452 0.000046063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001922 0.000009105 0.000002302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007800 -0.000001870 0.000001346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011554 0.000006231 -0.000010429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002783 0.000005079 -0.000000990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002900 0.000000471 0.000001585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000396 -0.000000462 -0.000000277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001302 -0.000000500 -0.000000851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000423 0.000000652 0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001721 0.000001865 -0.000000146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001632 0.000001537 -0.000001853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001391 0.000000762 -0.000018487</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.68647536"
                        y3="-1.08194093"
                        z3="0.06573643"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.45795706"
                        y3="0.2206612"
                        z3="-0.06865589"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.16878836"
                        y3="0.99739306"
                        z3="-0.09938484"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.51858865"
                        y3="-1.19701315"
                        z3="0.02890385"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.6733831"
                        y3="0.956645"
                        z3="-0.13996118"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.63463633"
                        y3="0.29532044"
                        z3="-0.01079135"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12519506"
                        y3="0.2650732"
                        z3="-0.04179168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31474076"
                        y3="0.93870048"
                        z3="-0.06264988"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.76568532"
                        y3="-1.85839485"
                        z3="0.05429765"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.91637313"
                        y3="0.29681114"
                        z3="-0.11527277"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.96667881"
                        y3="-1.11571135"
                        z3="-0.017727"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.81607089"
                        y3="1.08820561"
                        z3="-0.0407241"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.07739202"
                        y3="0.45763084"
                        z3="0.00895051"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.13081764"
                        y3="-0.95206814"
                        z3="0.08764785"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90852784"
                        y3="-1.67152022"
                        z3="0.11277195"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.60377529"
                        y3="-1.79423125"
                        z3="0.08661464"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.60535446"
                        y3="2.04711155"
                        z3="-0.21377616"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.15221795"
                        y3="-0.82651836"
                        z3="0.01693421"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.28537009"
                        y3="2.03546227"
                        z3="-0.12222897"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.80086109"
                        y3="-2.95070709"
                        z3="0.13003846"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.84495721"
                        y3="0.8753904"
                        z3="-0.17128985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.93315364"
                        y3="-1.63192795"
                        z3="0.00200088"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.73439759"
                        y3="2.1786948"
                        z3="-0.10178169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.99681632"
                        y3="1.05176515"
                        z3="-0.01305367"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.08526323"
                        y3="-1.485821"
                        z3="0.12867338"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.90878961"
                        y3="-2.76632085"
                        z3="0.17352859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219207</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.19426"
                        y3="2.27201"
                        z3="-0.17491"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.68648"
                        y3="-1.08194"
                        z3="0.06574"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.45796"
                        y3="0.22066"
                        z3="-0.06866"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.16879"
                        y3="0.99739"
                        z3="-0.09939"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.51859"
                        y3="-1.19701"
                        z3="0.0289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.67338"
                        y3="0.95665"
                        z3="-0.13996"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.63464"
                        y3="0.29532"
                        z3="-0.01079"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1252"
                        y3="0.26507"
                        z3="-0.04179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.31474"
                        y3="0.9387"
                        z3="-0.06265"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.76569"
                        y3="-1.8584"
                        z3="0.0543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.91637"
                        y3="0.29681"
                        z3="-0.11527"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.96668"
                        y3="-1.11571"
                        z3="-0.01773"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.81607"
                        y3="1.08821"
                        z3="-0.04072"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.07739"
                        y3="0.45763"
                        z3="0.00895"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.13082"
                        y3="-0.95207"
                        z3="0.08765"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.90853"
                        y3="-1.67152"
                        z3="0.11277"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.60378"
                        y3="-1.79423"
                        z3="0.08662"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.60535"
                        y3="2.04711"
                        z3="-0.21378"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.15222"
                        y3="-0.82652"
                        z3="0.01693"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.28537"
                        y3="2.03546"
                        z3="-0.12223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.80086"
                        y3="-2.95071"
                        z3="0.13004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.84496"
                        y3="0.87539"
                        z3="-0.17129"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.93315"
                        y3="-1.63193"
                        z3="0.0020"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7344"
                        y3="2.1787"
                        z3="-0.10178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.99682"
                        y3="1.05177"
                        z3="-0.01305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.08526"
                        y3="-1.48582"
                        z3="0.12867"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.90879"
                        y3="-2.76632"
                        z3="0.17353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C14H11NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/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-1229.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=000219207-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000219207</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 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="27">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000096 0.000022 0.039188 0.011749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.828106e-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">902.9259644275</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">428</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.194255"
                                 y3="2.272009"
                                 z3="-0.174908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.686475"
                                 y3="-1.081941"
                                 z3="0.065736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.457957"
                                 y3="0.220661"
                                 z3="-0.068656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.168788"
                                 y3="0.997393"
                                 z3="-0.099385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.518589"
                                 y3="-1.197013"
                                 z3="0.028904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.673383"
                                 y3="0.956645"
                                 z3="-0.139961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.634636"
                                 y3="0.29532"
                                 z3="-0.010791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.125195"
                                 y3="0.265073"
                                 z3="-0.041792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.314741"
                                 y3="0.9387"
                                 z3="-0.06265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.765685"
                                 y3="-1.858395"
                                 z3="0.054298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.916373"
                                 y3="0.296811"
                                 z3="-0.115273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.966679"
                                 y3="-1.115711"
                                 z3="-0.017727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.816071"
                                 y3="1.088206"
                                 z3="-0.040724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.077392"
                                 y3="0.457631"
                                 z3="0.008951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.130818"
                                 y3="-0.952068"
                                 z3="0.087648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.908528"
                                 y3="-1.67152"
                                 z3="0.112772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.603775"
                                 y3="-1.794231"
                                 z3="0.086615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.605354"
                                 y3="2.047112"
                                 z3="-0.213776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.152218"
                                 y3="-0.826518"
                                 z3="0.016934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.28537"
                                 y3="2.035462"
                                 z3="-0.122229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.800861"
                                 y3="-2.950707"
                                 z3="0.130038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.844957"
                                 y3="0.87539"
                                 z3="-0.17129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.933154"
                                 y3="-1.631928"
                                 z3="0.002001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.734398"
                                 y3="2.178695"
                                 z3="-0.101782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.996816"
                                 y3="1.051765"
                                 z3="-0.013054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.085263"
                                 y3="-1.485821"
                                 z3="0.128673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.90879"
                                 y3="-2.766321"
                                 z3="0.173529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.134876 0.000000 2.411693 5.308485 0.000000 1.277105 4.383372 1.505395 0.000000 3.718805 5.206466 1.422320 2.579504 0.000000 2.806685 6.681762 1.422680 2.505255 2.449552 0.000000 4.312150 1.380359 5.093469 3.868694 5.365106 6.343906 0.000000 2.405506 2.895887 2.583673 1.487952 3.021967 3.862267 2.509815 0.000000 2.843480 2.445634 3.840425 2.484494 4.389085 4.988755 1.469269 1.367197 0.000000 4.870834 6.498721 2.459216 3.863032 1.411850 2.823244 6.753283 4.433655 5.800702 0.000000 4.214158 7.728973 2.460037 3.812540 2.828721 1.407485 7.551732 5.042203 6.264309 2.449030 0.000000 5.072725 7.653684 2.842916 4.346936 2.449883 2.445857 7.731174 5.275825 6.608998 1.413914 1.416780 0.000000 5.150025 2.448848 6.333786 4.986031 6.734611 7.491267 1.423149 3.781549 2.505890 8.134772 8.768548 9.055080 0.000000 6.531411 2.844291 7.539474 6.270394 7.774135 8.766256 2.448222 4.956199 3.793955 9.141446 9.995831 10.166586 1.411036 0.000000 7.104235 2.447889 7.680445 6.597000 7.653553 9.011601 2.792238 5.153101 4.261459 8.942612 10.126545 10.099373 2.430588 1.412904 0.000000 6.455430 1.357656 6.644200 5.739969 6.445155 8.028481 2.346599 4.252986 3.683986 7.676711 9.044623 8.893551 2.765537 2.431112 1.418533 0.000000 4.095169 4.349027 2.193975 2.831426 1.094022 3.449918 4.726504 2.691943 4.001116 2.163103 3.922566 3.432259 6.139983 7.050880 6.787045 5.513731 0.000000 2.421877 7.032511 2.161829 2.655532 3.429912 1.095078 6.484401 4.137903 5.045667 3.917978 2.189070 3.448926 7.485118 8.829843 9.241571 8.390070 4.341943 0.000000 3.383883 2.547564 2.813703 2.255047 2.696409 4.223684 2.724278 1.093503 2.115133 4.051682 5.193261 5.127177 4.134406 5.089837 4.980685 3.851374 2.006199 4.736066 0.000000 2.491439 3.422956 4.160393 2.664770 4.994181 5.074780 2.204775 2.118196 1.098772 6.380160 6.440852 7.002066 2.703402 4.109281 4.874100 4.547296 4.801804 4.891595 3.081287 0.000000 5.845011 6.751441 3.449702 4.750572 2.174832 3.918743 7.209171 5.077862 6.429152 1.095500 3.442516 2.179031 8.623203 9.510773 9.152663 7.814813 2.483246 5.013445 4.489076 7.127080 0.000000 4.855882 8.756292 3.451228 4.678313 3.924240 2.173319 8.500926 6.002664 7.160802 3.442069 1.095518 2.181613 9.664254 10.931821 11.129883 10.084538 5.018069 2.527956 6.236828 7.224246 4.348350 0.000000 6.142409 8.637393 3.938791 5.442682 3.442256 3.439103 8.781883 6.348553 7.690532 2.179895 2.183491 1.095875 10.121677 11.207070 11.085171 9.842385 4.333246 4.358962 6.138458 8.097671 2.510427 2.514846 0.000000 4.930079 3.428987 6.494633 5.043482 7.107203 7.508001 2.182855 4.085571 2.719165 8.519020 8.853107 9.304242 1.095246 2.185854 3.433300 3.860118 6.657006 7.341786 4.677330 2.453298 9.118368 9.667858 10.391977 0.000000 7.295663 3.939196 8.495705 7.166330 8.807434 9.671499 3.446225 5.924158 4.683703 10.187247 10.939749 11.175697 2.181225 1.094906 2.185278 3.434103 8.116564 9.655707 6.139069 4.814281 10.584646 11.844143 12.228108 2.529106 0.000000 8.197855 3.423279 8.714220 7.670699 8.609276 10.063249 3.885710 6.214266 5.354698 9.858272 11.147793 11.059106 3.435628 2.192520 1.094322 2.184700 7.695336 10.320220 5.970610 5.958302 9.994065 12.165338 12.019973 4.359857 2.543079 0.000000 7.179641 2.083941 7.036774 6.326280 6.617767 8.452698 3.321308 4.852969 4.529023 7.728914 9.346105 9.029676 3.861590 3.433159 2.189119 1.096486 5.598293 8.932049 4.230744 5.479683 7.711978 10.417127 9.908589 4.955743 4.355737 2.525614 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.19985"
                                 y3="-2.281115"
                                 z3="-0.00421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.677625"
                                 y3="1.085193"
                                 z3="0.006117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.465767"
                                 y3="-0.228385"
                                 z3="-0.000273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.175705"
                                 y3="-1.00424"
                                 z3="-0.001613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.527703"
                                 y3="1.192537"
                                 z3="-0.011976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.680671"
                                 y3="-0.968577"
                                 z3="0.011599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.627276"
                                 y3="-0.294223"
                                 z3="-0.002047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.117595"
                                 y3="-0.268462"
                                 z3="0.000911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.307979"
                                 y3="-0.940904"
                                 z3="-0.005182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.775558"
                                 y3="1.852975"
                                 z3="-0.011841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.924426"
                                 y3="-0.309723"
                                 z3="0.012393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.976028"
                                 y3="1.106066"
                                 z3="0.000513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.809649"
                                 y3="-1.086263"
                                 z3="-0.006446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.070373"
                                 y3="-0.452556"
                                 z3="-0.002608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.122278"
                                 y3="0.959372"
                                 z3="0.005386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.899124"
                                 y3="1.67778"
                                 z3="0.009624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.613309"
                                 y3="1.793088"
                                 z3="-0.02231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.611627"
                                 y3="-2.061446"
                                 z3="0.01963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.143416"
                                 y3="0.824705"
                                 z3="0.009138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.27981"
                                 y3="-2.039287"
                                 z3="-0.012901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.811732"
                                 y3="2.947836"
                                 z3="-0.021291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.852602"
                                 y3="-0.891581"
                                 z3="0.022008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.943097"
                                 y3="1.621547"
                                 z3="0.000792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.729153"
                                 y3="-2.178528"
                                 z3="-0.012928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.990502"
                                 y3="-1.045996"
                                 z3="-0.005922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.076214"
                                 y3="1.495599"
                                 z3="0.00831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.898203"
                                 y3="2.774248"
                                 z3="0.015701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C14H11NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,14,15,5,6,13,9,8,16,3,7,4,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.1/rA:27O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s3;s3;s2;s4;s7s8;s5;s6;s10s11;s7;s13;s14;s2s15;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6186955 0.2021652 0.1797210</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6096 LenP2D= 20294.</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= 182 RedAO= T EigKep= 9.98D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27.</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">-668.947294379175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-668.933408248581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013886130594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.059355688394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125947439813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.102671533117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043315844723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.151098459551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048426926433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.155664508330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004566048780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156680977380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001016469050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156822979726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142002346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156837064622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014084897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855414601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018349979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855063271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000351330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855652374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000589104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855677503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855688050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855688992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855689061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855689063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-669.156855689064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-669.156855689</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">6.657711327074e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.362727903834e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.124873951010e+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=141854143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120460 IEndB=      120460 NGot=   939524096 MDV=   800734106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734106 LenY=   800700541</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=  16653 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523640 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=141741836.</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= 16653 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 9.60D+02 2.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.55D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 5.59D-01 7.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 4.57D-04 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 1.68D-07 3.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 8.88D-12 2.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.43D-15 2.91D-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 405 with 84 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 182.67 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">320.788 -0.896 166.422 -0.197 -0.044 60.797</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">575.520 0.988 388.114 -0.598 -0.097 89.554</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1231.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T06:51:55.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.74307 -14.01051 -9.98295 -9.96027 -9.95070 -9.93836 -9.93141 -9.93084 -9.92243 -9.92064 -9.91816 -9.91798 -9.91509 -9.91345 -9.91067 -9.90957 -0.93571 -0.87843 -0.78387 -0.74582 -0.74078 -0.70154 -0.68445 -0.68085 -0.61238 -0.58541 -0.57298 -0.55303 -0.53053 -0.49182 -0.47744 -0.46557 -0.44214 -0.43577 -0.41977 -0.40783 -0.40027 -0.38130 -0.37949 -0.37548 -0.36998 -0.36083 -0.36013 -0.34203 -0.32758 -0.32054 -0.31617 -0.30154 -0.28548 -0.26942 -0.23577 -0.23151 -0.22206 -0.21633 -0.19920</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.11967 -0.07402 -0.06394 -0.04407 -0.01865 0.03283 0.08212 0.08448 0.09200 0.11123 0.11178 0.11704 0.11936 0.12495 0.13064 0.13335 0.15041 0.16360 0.17500 0.18768 0.19513 0.20513 0.20806 0.21601 0.22260 0.23455 0.24360 0.24952 0.25081 0.26353 0.26742 0.27750 0.28683 0.28774 0.30354 0.30833 0.31568 0.31735 0.32397 0.32788 0.34522 0.34889 0.35125 0.35455 0.36013 0.36147 0.36614 0.37324 0.38317 0.38755 0.39325 0.39566 0.40537 0.40872 0.41420 0.41769 0.42970 0.43428 0.44308 0.47270 0.47789 0.48320 0.50118 0.50218 0.52733 0.53346 0.54580 0.56799 0.57725 0.59335 0.60999 0.61474 0.62260 0.63937 0.65132 0.65906 0.67817 0.68473 0.70260 0.72705 0.78086 0.80977 0.82566 0.83765 0.87412 0.89773 0.89997 0.91674 0.92232 0.94084 0.95661 0.96546 0.98312 1.01777 1.04644 1.05040 1.06585 1.11407 1.14142 1.15083 1.15607 1.18973 1.23265 1.26039 1.30145 1.37081 1.40100 1.44102 1.46337 1.52189 1.67580 22.25828 22.39092 22.46416 22.48650 22.51302 22.54738 22.56884 22.60427 22.62118 22.67582 22.69282 22.72254 22.76565 22.77555 31.52476 41.55609</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O N C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.250029 -0.057878 0.295345 0.096248 -0.337624 -0.350773 0.183307 -0.274190 -0.252031 -0.248642 -0.232173 -0.227203 -0.301975 -0.196118 -0.171749 -0.368118 0.228916 0.279601 0.258656 0.268726 0.230113 0.231925 0.232015 0.242423 0.243027 0.234835 0.243367</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.250029 -0.057878 0.295345 0.096248 -0.108708 -0.071172 0.183307 -0.015534 0.016694 -0.018528 -0.000248 0.004812 -0.059552 0.046909 0.063086 -0.124751</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">9.63861090e-01 8.34097604e-01 -2.53022559e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.20787739e+02 -8.95855752e-01 1.66421581e+02 -1.97142889e-01 -4.39636130e-02 6.07965057e+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">-5.3775 -0.0004 0.0003 0.0007 2.0305 3.6830 19.9525 34.1257 54.8661</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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