<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.95069"
                        y3="-2.18191"
                        z3="-0.40395"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.8969"
                        y3="-0.15276"
                        z3="-0.06379"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.78782"
                        y3="0.00848"
                        z3="0.04382"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.47331"
                        y3="0.46061"
                        z3="0.10708"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.1942"
                        y3="-1.35001"
                        z3="-0.2115"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.95186"
                        y3="0.84375"
                        z3="0.22765"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4684"
                        y3="-0.56441"
                        z3="-0.11106"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.67282"
                        y3="-1.32818"
                        z3="-0.17976"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.11129"
                        y3="-0.06345"
                        z3="0.07336"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.21504"
                        y3="-2.28645"
                        z3="-0.41027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31337"
                        y3="1.85768"
                        z3="0.37653"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.84765"
                        y3="-1.87676"
                        z3="-0.35681"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.76157"
                        y3="2.17498"
                        z3="0.4829"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.41668"
                        y3="2.66617"
                        z3="0.55408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.02912"
                        y3="-0.98544"
                        z3="-0.22231"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.32058"
                        y3="-0.22757"
                        z3="-0.12788"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.20018"
                        y3="-0.51831"
                        z3="0.92244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.65928"
                        y3="0.72246"
                        z3="-1.0998"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.42039"
                        y3="0.15884"
                        z3="1.00657"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.88287"
                        y3="1.39182"
                        z3="-1.01177"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.76072"
                        y3="1.11268"
                        z3="0.04175"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.26697"
                        y3="-2.20978"
                        z3="-0.33938"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.12673"
                        y3="0.27621"
                        z3="0.15811"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.44109"
                        y3="-3.33281"
                        z3="-0.6078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31237"
                        y3="2.27821"
                        z3="0.44183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.08299"
                        y3="-2.6470"
                        z3="-0.51851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.58906"
                        y3="2.8636"
                        z3="0.6321"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.28042"
                        y3="3.72818"
                        z3="0.75902"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.05494"
                        y3="0.84277"
                        z3="0.12017"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.93661"
                        y3="-1.27461"
                        z3="1.66357"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.98007"
                        y3="0.92971"
                        z3="-1.92693"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.10824"
                        y3="-0.06239"
                        z3="1.82204"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.15465"
                        y3="2.12833"
                        z3="-1.76696"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.71409"
                        y3="1.63673"
                        z3="0.10787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C19H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/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-1360.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=000286381.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000286381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">15 7 15 29 4 5 6 7 11 8 10 9 13 12 9 22 23 12 24 14 25 26 14 27 28 16 17 18 19 30 20 31 21 32 21 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2127 1.4268 1.4144 1.0246 1.3915 1.4408 1.4445 1.4519 1.4318 1.4791 1.3694 1.4802 1.3688 1.388 1.3623 1.075 1.0741 1.4284 1.0886 1.3793 1.0877 1.0973 1.4335 1.0868 1.0901 1.5004 1.4005 1.4007 1.398 1.0912 1.3975 1.0902 1.3988 1.0895 1.3994 1.0893 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 15 4 4 5 3 3 7 3 3 8 3 3 9 2 2 4 5 5 9 6 6 8 5 5 12 4 4 14 7 7 10 6 6 14 11 11 13 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 29 29 5 6 6 7 11 11 8 10 10 9 13 13 4 12 12 9 22 22 8 23 23 12 24 24 14 25 25 10 26 26 14 27 27 13 28 28 2 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">126.3308 115.712 117.9476 125.5107 124.5829 109.9064 114.6836 115.5384 129.778 105.3217 117.9587 136.7196 105.2809 118.3 136.4191 116.9772 122.692 120.3304 109.8427 122.4928 127.6646 109.6484 122.5795 127.7721 118.8756 122.3564 118.768 120.4522 119.4295 120.1182 122.6409 119.958 117.4011 118.2245 122.4098 119.3657 122.9018 119.686 117.4121 123.0837 124.294 112.62 118.8781 120.4689 120.6188 119.522 120.1018 120.3741 119.5303 120.3157 120.149 120.0753 119.8494 120.0743 120.0733 119.9087 120.0175 120.1767 119.9245 119.8982</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">15 15 29 29 7 7 29 29 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 7 7 3 3 10 10 3 3 8 8 3 3 13 13 3 3 9 9 2 2 4 4 5 5 22 22 5 5 24 24 4 4 25 25 6 6 27 27 1 1 2 2 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">7 7 7 7 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">4 12 4 12 1 16 1 16 7 11 7 11 8 10 8 10 9 13 9 13 2 12 2 12 14 25 14 25 9 22 9 22 12 24 12 24 8 23 8 23 14 27 14 27 10 26 10 26 6 23 6 23 7 26 7 26 13 28 13 28 11 28 11 28 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-178.7212 1.4925 0.1253 -179.661 1.034 -179.4962 -177.7896 1.6802 -0.0576 179.9076 179.9808 -0.0539 -179.9887 -0.0189 -0.0224 179.9474 179.9926 0.0183 0.0259 -179.9484 -179.6833 0.1083 0.3575 -179.8509 0.0494 -179.8657 -179.9917 0.0932 0.0098 -179.995 -179.9512 0.044 0.0459 -179.9571 -179.9967 0.0003 -0.0196 179.9906 179.9475 -0.0423 0.0228 179.995 -179.9412 0.031 179.6908 -0.3638 -0.0885 179.8569 0.0062 179.9953 -179.9887 0.0004 0.0069 -179.9399 -179.9903 0.063 -0.0117 -179.9774 179.9027 -0.063 -0.0261 179.9403 -179.9992 -0.0328 63.3949 -114.4905 -116.0674 66.0472 -178.5966 0.8676 -0.7145 178.7497 178.3339 -0.8564 0.4855 -178.7047 0.4299 -179.936 -179.0328 0.6014 0.0283 -179.7022 179.2199 -0.5106 0.0778 179.7957 -179.5555 0.1624 -0.3088 179.9733 179.4214 -0.2965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 60511 LenC2= 9984 LenP2D= 32412.</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= 236 RedAO= T EigKep= 2.32D-04 NBF= 236</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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 9 out of a maximum of 199</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="96">0.00431 0.01176 0.01417 0.01419 0.01431 0.01575 0.01651 0.01692 0.01740 0.01752 0.01768 0.01801 0.01906 0.01924 0.01974 0.01991 0.02030 0.02073 0.02080 0.02092 0.02099 0.02102 0.02105 0.02107 0.02113 0.02129 0.02174 0.02229 0.02252 0.02628 0.04479 0.13398 0.15305 0.15660 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16058 0.16078 0.21795 0.21999 0.22079 0.22478 0.22714 0.22858 0.23305 0.23597 0.23775 0.24334 0.24730 0.24830 0.24967 0.27163 0.30767 0.31987 0.32437 0.33677 0.34421 0.34692 0.34800 0.34805 0.34834 0.34877 0.34911 0.35002 0.35121 0.35322 0.36072 0.36642 0.36702 0.37203 0.37706 0.38538 0.39912 0.40220 0.41723 0.41791 0.42948 0.43517 0.43654 0.44290 0.44962 0.45893 0.46109 0.47114 0.47704 0.49747 0.50084 0.50488 0.53557 0.88473</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.53257460D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00043210 0.00000017</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000042 0.00000042</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.39861 2.67539 2.64706 1.92966 2.66556 2.70174 2.71027 2.75513 2.71999 2.79331 2.64739 2.79695 2.64654 2.67344 2.62865 2.06358 2.06317 2.70684 2.07094 2.65846 2.07511 2.06199 2.71474 2.07074 2.07097 2.84875 2.68122 2.68552 2.66355 2.06880 2.66842 2.07413 2.67471 2.06981 2.67232 2.07001 2.07023 2.25213 2.01421 2.01605 2.18834 2.17905 1.91580 2.02074 2.02204 2.24040 1.85684 2.05091 2.37544 1.85553 2.06258 2.36507 2.05148 2.14381 2.08789 1.90039 2.18285 2.19995 1.89622 2.18337 2.20359 2.08919 2.12616 2.06783 2.09711 2.12899 2.05707 2.12928 2.06201 2.09188 2.06702 2.12921 2.08696 2.13858 2.07374 2.07087 2.15376 2.12393 2.00534 2.04499 2.15777 2.07997 2.10240 2.06211 2.11865 2.09959 2.11141 2.07087 2.09659 2.09175 2.09484 2.09690 2.09112 2.09508 2.09062 2.09754 2.09495 -3.11761 0.02758 -0.02145 3.12373 0.06911 -3.09124 -3.02701 0.09583 -0.00333 3.13784 3.14042 -0.00159 -3.14021 -0.00168 -0.00050 3.13803 3.14087 0.00091 0.00115 -3.13881 -3.13011 0.00801 0.01197 -3.13310 0.00058 -3.13409 -3.14149 0.00703 -0.00039 3.14123 -3.13807 0.00355 0.00201 -3.13813 3.13937 -0.00076 -0.00139 3.14097 3.13814 -0.00268 0.00077 3.14065 -3.13857 0.00130 3.12983 -0.01713 -0.00810 3.12812 0.00110 -3.14127 -3.14052 0.00029 0.00287 -3.13326 -3.14013 0.00692 0.00105 -3.13934 3.13600 -0.00439 -0.00175 3.13864 3.14152 -0.00127 0.39328 -2.71545 -2.72992 0.44454 -3.13512 -0.00090 -0.02487 3.10935 3.12862 0.04275 0.02052 -3.06535 0.01001 -3.13423 -3.12397 0.01498 -0.00133 -3.12833 3.08581 -0.04118 0.00945 3.13818 -3.12949 -0.00076 -0.01375 3.14068 3.11321 -0.01555</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="189">-0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00009 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00015 0.00006 -0.00012 0.00014 0.00003 0.00011 0.00000 0.00004 -0.00006 0.00004 -0.00006 -0.00014 -0.00011 -0.00014 -0.00011 0.00002 0.00002 0.00002 0.00002 -0.00014 0.00004 -0.00003 0.00015 0.00005 0.00005 -0.00006 -0.00006 0.00020 0.00006 0.00017 0.00003 0.00010 -0.00003 0.00013 0.00001 0.00011 0.00000 0.00012 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00014 0.00023 -0.00005 0.00004 -0.00019 -0.00008 -0.00005 0.00006 -0.00002 -0.00012 0.00010 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00011 0.00011 0.00000 0.00021 -0.00010 0.00015 -0.00030 -0.00005 0.00003 -0.00006 0.00024 0.00016 0.00018 0.00010 -0.00008 -0.00016 -0.00006 -0.00010 0.00002 -0.00002 0.00000 -0.00012 0.00009 -0.00003 -0.00006 0.00006 -0.00003 0.00009</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">0.00001 -0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00011 0.00003 -0.00009 -0.00005 -0.00002 0.00007 0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00008 -0.00004 -0.00004 -0.00001 -0.00003 0.00005 -0.00002 -0.00004 0.00006 -0.00002 0.00005 -0.00004 -0.00001 0.00007 -0.00006 0.00003 0.00004 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00009 0.00010 -0.00001 0.00002 -0.00006 0.00004 -0.00001 0.00018 -0.00016 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00004 -0.00002 0.00000 0.00002 0.00062 0.00043 0.00051 0.00032 -0.00029 -0.00036 -0.00018 -0.00026 -0.00004 -0.00013 0.00020 0.00012 -0.00040 -0.00008 -0.00061 -0.00029 -0.00025 -0.00015 -0.00004 0.00006 -0.00008 0.00010 0.00002 0.00020 -0.00002 0.00005 -0.00012 -0.00004 0.00107 0.00032 0.00067 -0.00008 0.00014 -0.00022 0.00058 0.00022 0.00073 0.00010 0.00060 -0.00003 0.00008 0.00001 0.00023 0.00015 0.00015 0.00018 -0.00004 -0.00002 -0.00111 -0.00048 -0.00035 0.00028 -0.00009 -0.00011 0.00026 0.00023 -0.00003 0.00001 -0.00011 -0.00006 0.00000 -0.00005 0.00007 0.00003 -0.00047 -0.00067 -0.00040 -0.00060 -0.00010 -0.00009 0.00009 0.00010 0.00008 -0.00012 -0.00012 -0.00032 -0.00001 0.00006 -0.00002 0.00005 0.00007 -0.00006 0.00027 0.00015 -0.00004 0.00005 -0.00011 -0.00002 0.00001 -0.00008 0.00014 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.39862 2.67535 2.64702 1.92967 2.66556 2.70174 2.71023 2.75511 2.71996 2.79331 2.64738 2.79696 2.64656 2.67348 2.62868 2.06355 2.06314 2.70684 2.07093 2.65850 2.07508 2.06200 2.71473 2.07071 2.07097 2.84886 2.68125 2.68543 2.66351 2.06878 2.66849 2.07414 2.67474 2.06981 2.67226 2.07000 2.07022 2.25212 2.01427 2.01599 2.18834 2.17906 1.91579 2.02076 2.02205 2.24038 1.85685 2.05091 2.37542 1.85556 2.06259 2.36504 2.05155 2.14377 2.08786 1.90038 2.18282 2.19999 1.89620 2.18333 2.20365 2.08917 2.12621 2.06780 2.09709 2.12906 2.05702 2.12930 2.06205 2.09182 2.06699 2.12924 2.08695 2.13859 2.07373 2.07087 2.15380 2.12385 2.00538 2.04490 2.15787 2.07996 2.10242 2.06205 2.11869 2.09959 2.11159 2.07071 2.09659 2.09177 2.09483 2.09692 2.09106 2.09511 2.09060 2.09755 2.09497 -3.11699 0.02801 -0.02094 3.12406 0.06882 -3.09160 -3.02719 0.09558 -0.00337 3.13771 3.14062 -0.00147 -3.14061 -0.00176 -0.00111 3.13774 3.14061 0.00076 0.00111 -3.13874 -3.13019 0.00812 0.01199 -3.13290 0.00056 -3.13403 3.14157 0.00698 0.00068 3.14155 -3.13740 0.00347 0.00215 -3.13834 3.13995 -0.00054 -0.00066 3.14108 3.13874 -0.00271 0.00086 3.14066 -3.13835 0.00145 3.12998 -0.01696 -0.00814 3.12811 -0.00001 3.14143 -3.14087 0.00057 0.00278 -3.13337 -3.13987 0.00715 0.00102 -3.13933 3.13589 -0.00445 -0.00175 3.13860 3.14159 -0.00125 0.39281 -2.71612 -2.73032 0.44394 -3.13522 -0.00099 -0.02478 3.10945 3.12870 0.04264 0.02040 -3.06566 0.00999 -3.13417 -3.12399 0.01503 -0.00127 -3.12838 3.08608 -0.04103 0.00941 3.13824 -3.12961 -0.00078 -0.01374 3.14060 3.11334 -0.01550</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">0.000033 0.000009 0.002481 0.000432</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.065823e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">15 7 15 29 4 5 6 7 11 8 10 9 13 12 9 22 23 12 24 14 25 26 14 27 28 16 17 18 19 30 20 31 21 32 21 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.2693 1.4158 1.4008 1.0211 1.4106 1.4297 1.4342 1.458 1.4394 1.4782 1.4009 1.4801 1.4005 1.4147 1.391 1.092 1.0918 1.4324 1.0959 1.4068 1.0981 1.0912 1.4366 1.0958 1.0959 1.5075 1.4188 1.4211 1.4095 1.0948 1.4121 1.0976 1.4154 1.0953 1.4141 1.0954 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">7 7 15 4 4 5 3 3 7 3 3 8 3 3 9 2 2 4 5 5 9 6 6 8 5 5 12 4 4 14 7 7 10 6 6 14 11 11 13 1 1 2 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 29 29 5 6 6 7 11 11 8 10 10 9 13 13 4 12 12 9 22 22 8 23 23 12 24 24 14 25 25 10 26 26 14 27 27 13 28 28 2 16 16 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">129.0373 115.4057 115.5109 125.3826 124.8501 109.7672 115.7798 115.8546 128.3656 106.3889 117.5083 136.1025 106.3142 118.1771 135.5086 117.5409 122.8313 119.6274 108.8843 125.0681 126.0476 108.6454 125.0981 126.2565 119.7017 121.8201 118.4781 120.1553 121.9819 117.8617 121.9985 118.1446 119.8562 118.4314 121.9948 119.5738 122.5314 118.8164 118.6522 123.4016 121.6922 114.8973 117.1692 123.6309 119.1736 120.4586 118.1504 121.3896 120.2978 120.9751 118.6521 120.126 119.8483 120.0255 120.1433 119.8122 120.0391 119.7838 120.1805 120.0317</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 15 29 29 7 7 29 29 5 5 6 6 4 4 6 6 4 4 5 5 3 3 11 11 3 3 7 7 3 3 10 10 3 3 8 8 3 3 13 13 3 3 9 9 2 2 4 4 5 5 22 22 5 5 24 24 4 4 25 25 6 6 27 27 1 1 2 2 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">7 7 7 7 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 12 12 12 12 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 12 4 12 1 16 1 16 7 11 7 11 8 10 8 10 9 13 9 13 2 12 2 12 14 25 14 25 9 22 9 22 12 24 12 24 8 23 8 23 14 27 14 27 10 26 10 26 6 23 6 23 7 26 7 26 13 28 13 28 11 28 11 28 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-178.6257 1.5801 -1.2291 178.9767 3.9595 -177.1148 -173.4348 5.4909 -0.1909 179.7851 179.933 -0.0911 -179.9209 -0.096 -0.0289 179.796 179.9585 0.0524 0.0658 -179.8403 -179.3419 0.4592 0.6857 -179.5132 0.0334 -179.5699 180.0058 0.4025 -0.0223 179.9793 -179.7983 0.2033 0.1151 -179.8013 179.8727 -0.0437 -0.0797 179.9645 179.8023 -0.1535 0.0444 179.9457 -179.8271 0.0743 179.3261 -0.9816 -0.4639 179.2283 0.0631 180.0182 -179.9386 0.0166 0.1644 -179.5227 -179.9165 0.3965 0.0602 -179.871 179.6796 -0.2516 -0.1004 179.8309 179.9958 -0.0729 22.5332 -155.5836 -156.4128 25.4705 -179.629 -0.0515 -1.4248 178.1527 179.2567 2.4496 1.1756 -175.6315 0.5733 -179.5783 -178.9902 0.8582 -0.0764 -179.2399 176.8041 -2.3594 0.5413 179.8046 -179.3068 -0.0436 -0.788 179.9476 178.3735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.95069"
                                 y3="-2.18191"
                                 z3="-0.40395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.896904"
                                 y3="-0.152759"
                                 z3="-0.063786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.787819"
                                 y3="0.008484"
                                 z3="0.043824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.473308"
                                 y3="0.460609"
                                 z3="0.107084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.194196"
                                 y3="-1.350009"
                                 z3="-0.211496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.951864"
                                 y3="0.843748"
                                 z3="0.227654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.468398"
                                 y3="-0.564405"
                                 z3="-0.111062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.672822"
                                 y3="-1.328175"
                                 z3="-0.179759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.111286"
                                 y3="-0.06345"
                                 z3="0.073358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.215038"
                                 y3="-2.28645"
                                 z3="-0.410274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.313367"
                                 y3="1.85768"
                                 z3="0.376527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.847653"
                                 y3="-1.876756"
                                 z3="-0.356813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.761567"
                                 y3="2.174982"
                                 z3="0.482904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.416676"
                                 y3="2.666171"
                                 z3="0.554081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.029119"
                                 y3="-0.985439"
                                 z3="-0.222309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.320584"
                                 y3="-0.227574"
                                 z3="-0.127882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.200181"
                                 y3="-0.518309"
                                 z3="0.922435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.659282"
                                 y3="0.722459"
                                 z3="-1.0998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.420385"
                                 y3="0.15884"
                                 z3="1.006575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.882874"
                                 y3="1.391824"
                                 z3="-1.01177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.760716"
                                 y3="1.112683"
                                 z3="0.041745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.266966"
                                 y3="-2.209778"
                                 z3="-0.339383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.126733"
                                 y3="0.27621"
                                 z3="0.158107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.44109"
                                 y3="-3.33281"
                                 z3="-0.607802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.312369"
                                 y3="2.278212"
                                 z3="0.441832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.082993"
                                 y3="-2.6470"
                                 z3="-0.518511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.589056"
                                 y3="2.863597"
                                 z3="0.632101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.280418"
                                 y3="3.728175"
                                 z3="0.759017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.054937"
                                 y3="0.842772"
                                 z3="0.120172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.936606"
                                 y3="-1.274609"
                                 z3="1.663566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.980068"
                                 y3="0.92971"
                                 z3="-1.926931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.108237"
                                 y3="-0.062389"
                                 z3="1.822038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.154647"
                                 y3="2.12833"
                                 z3="-1.766957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.71409"
                                 y3="1.636734"
                                 z3="0.107866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.311629 0.000000 5.239446 3.689819 0.000000 4.355207 2.454246 1.391531 0.000000 5.215261 4.265246 1.440775 2.518191 0.000000 6.662858 4.958681 1.444458 2.510891 2.362093 0.000000 2.924738 1.426793 2.394140 1.451925 2.838527 3.772553 0.000000 6.682068 5.693584 2.321612 3.676808 1.479128 2.324439 4.273786 0.000000 7.388315 6.010419 2.324768 3.675685 2.326287 1.480228 4.673476 1.362295 0.000000 4.167044 3.789047 2.408528 2.892085 1.369374 3.636160 2.470975 2.648043 3.682918 0.000000 5.251809 3.020106 2.388352 1.431778 3.764646 2.830528 2.611171 4.663160 4.266947 4.313453 0.000000 2.815327 2.470123 2.734755 2.463721 2.409324 4.168797 1.387982 3.868360 4.653138 1.428443 3.834148 0.000000 7.238708 5.236277 2.415510 2.883825 3.637260 1.368777 4.324581 3.679894 2.645760 4.805611 2.470967 5.060889 0.000000 6.595119 4.394080 2.731558 2.440134 4.161772 2.405116 3.830773 4.645806 3.865598 5.049663 1.379302 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8098820 0.1528431 0.1335620</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="236">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="236">1.13243 0.85924 0.97179 0.84079 1.32849 1.07194 1.01612 0.42018 0.19042 0.36157 1.15918 0.83106 0.82362 0.76208 0.96688 0.99420 1.14654 0.12106 0.19421 0.47719 1.17424 0.81360 0.74330 0.52624 0.92799 0.91435 0.80493 0.04287 0.17171 0.22700 1.17425 0.81378 0.74983 0.44409 0.93354 0.91222 0.80136 -0.19104 -0.15591 0.20030 1.17432 0.81379 0.75806 0.38312 0.91528 0.92045 0.79090 -0.16012 -0.22608 0.19526 1.17435 0.81376 0.76100 0.38958 0.90657 0.93547 0.77193 -0.21610 -0.15507 0.19394 1.17437 0.81391 0.76406 0.32094 0.81293 0.94947 0.81302 -0.09252 -0.10367 0.19098 1.17439 0.81404 0.75522 0.52490 0.89922 0.94382 0.77037 0.10344 0.17983 0.24742 1.17437 0.81406 0.75307 0.52681 0.93332 0.90321 0.78357 0.17920 0.10586 0.25155 1.17437 0.81396 0.75207 0.58426 0.92526 0.95173 0.74545 0.10449 0.16634 0.23598 1.17433 0.81402 0.75085 0.52381 0.93996 0.91067 0.78153 0.18478 0.04459 0.25024 1.17430 0.81407 0.74713 0.55542 0.94134 0.92208 0.78085 0.08493 0.11751 0.23918 1.17436 0.81402 0.75289 0.56315 0.92810 0.94092 0.75820 0.20206 0.07232 0.23451 1.17438 0.81410 0.75405 0.51454 0.91070 0.93835 0.76934 -0.03125 0.16440 0.23869 1.17445 0.81391 0.78932 0.26490 0.89799 0.87174 0.75409 0.10498 0.06561 0.17045 1.17430 0.81385 0.75411 0.43219 0.89167 0.85016 0.88676 -0.03188 0.03935 -0.07162 1.17437 0.81400 0.75438 0.54676 0.88741 0.85356 0.88218 0.07445 0.21089 0.18816 1.17436 0.81402 0.75254 0.53835 0.90655 0.83627 0.88644 0.16452 0.14429 0.18654 1.17439 0.81412 0.75708 0.50668 0.89773 0.83721 0.88493 0.09892 0.10479 0.14482 1.17439 0.81413 0.75685 0.50291 0.88987 0.84647 0.88348 0.01966 0.19702 0.13357 1.17440 0.81414 0.75739 0.51690 0.90904 0.84078 0.86713 0.15743 0.14762 0.04548 0.52161 0.21533 0.52171 0.21661 0.51858 0.22637 0.52345 0.27137 0.50276 0.19503 0.51930 0.22450 0.51857 0.25626 0.49445 0.18202 0.51562 0.22701 0.51745 0.22441 0.51811 0.24471 0.51833 0.24506 0.51807 0.24511</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0628 3.5034 0.6359</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7159</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.8952 -115.0032 -122.0902</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.1127 -3.0932 -1.7584</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4343 -1.6736 -8.7607 -9.1127 -3.0932 -1.7584</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.5030 13.2492 2.8596 41.3991 45.0200 27.4210 -27.0800 -1.3084 2.9705 28.8940</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7796.6905 -1478.6594 -358.8703 -100.3728 -188.1130 43.6516 -47.7528 -63.6236 -99.0789 -1608.2600 -1537.2701 -329.4671 -66.7680 -3.9033 26.0673</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.020027"
                                 y3="-2.244957"
                                 z3="0.031906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.876764"
                                 y3="-0.18978"
                                 z3="0.031093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.834522"
                                 y3="-0.005178"
                                 z3="-0.007163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.497966"
                                 y3="0.441956"
                                 z3="0.050668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.247019"
                                 y3="-1.369908"
                                 z3="-0.113896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.986673"
                                 y3="0.847887"
                                 z3="0.035274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.478176"
                                 y3="-0.598245"
                                 z3="-0.009682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.72491"
                                 y3="-1.358151"
                                 z3="-0.139203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.166234"
                                 y3="-0.041907"
                                 z3="-0.051632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.244272"
                                 y3="-2.346975"
                                 z3="-0.163522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.316579"
                                 y3="1.865482"
                                 z3="0.162136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.867724"
                                 y3="-1.954622"
                                 z3="-0.109381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.783097"
                                 y3="2.229301"
                                 z3="0.143078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.434027"
                                 y3="2.718959"
                                 z3="0.206389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.036052"
                                 y3="-0.975874"
                                 z3="0.015422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.328647"
                                 y3="-0.200261"
                                 z3="0.002599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.485145"
                                 y3="-0.860309"
                                 z3="0.492448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.448058"
                                 y3="1.122127"
                                 z3="-0.503955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.731744"
                                 y3="-0.202661"
                                 z3="0.504984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.698556"
                                 y3="1.777965"
                                 z3="-0.495622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.841523"
                                 y3="1.121101"
                                 z3="0.016157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.358188"
                                 y3="-2.244561"
                                 z3="-0.214672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.205842"
                                 y3="0.291519"
                                 z3="-0.046152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.480755"
                                 y3="-3.414172"
                                 z3="-0.241971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.319585"
                                 y3="2.321864"
                                 z3="0.221628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.084816"
                                 y3="-2.714061"
                                 z3="-0.139981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.618014"
                                 y3="2.937952"
                                 z3="0.181522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.270601"
                                 y3="3.799101"
                                 z3="0.293612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.028614"
                                 y3="0.816045"
                                 z3="0.120349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.379821"
                                 y3="-1.889577"
                                 z3="0.850241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.588323"
                                 y3="1.634014"
                                 z3="-0.955079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.616742"
                                 y3="-0.719234"
                                 z3="0.891772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.784063"
                                 y3="2.792603"
                                 z3="-0.899489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.81062"
                                 y3="1.631955"
                                 z3="0.022526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.351765 0.000000 5.346474 3.716072 0.000000 4.426751 2.457401 1.410552 0.000000 5.341231 4.291773 1.429697 2.523711 0.000000 6.756193 4.972906 1.434215 2.521643 2.342638 0.000000 2.992391 1.415758 2.429836 1.457955 2.876250 3.795112 0.000000 6.805136 5.724757 2.328419 3.699947 1.478155 2.332818 4.316130 0.000000 7.516832 6.045374 2.332425 3.701457 2.334706 1.480084 4.721140 1.391020 0.000000 4.269994 3.798978 2.420094 2.894993 1.400937 3.644534 2.490144 2.670567 3.723402 0.000000 5.295810 3.008660 2.414991 1.439359 3.777637 2.860244 2.608140 4.700993 4.301590 4.325675 0.000000 2.905746 2.485485 2.771114 2.483224 2.450093 4.195572 1.414724 3.903147 4.705211 1.432396 3.855954 0.000000 7.328546 5.251553 2.432131 2.902580 3.647974 1.400489 4.352110 3.719745 2.666339 4.837798 2.493279 5.105717 0.000000 6.671544 4.410537 2.761689 2.466821 4.181193 2.437397 3.856927 4.689393 3.892803 5.082965 1.406795 4.939168 1.436581 0.000000 1.269291 1.400763 4.966413 3.807987 5.299323 6.292831 2.542553 6.773526 7.262900 4.498123 4.397154 3.066828 6.644693 5.802574 0.000000 2.427782 2.452071 6.166264 4.869389 6.679897 7.390101 3.827590 8.137604 8.496531 5.974396 5.086342 4.549709 7.516609 6.463110 1.507495 0.000000 2.864639 3.699036 7.386365 6.139111 7.772625 8.654401 4.995535 9.245104 9.701285 6.922826 6.418649 5.496628 8.833549 7.795379 2.497792 1.418839 0.000000 3.696440 2.935801 6.402221 5.023285 7.154470 7.459304 4.315009 8.548815 8.704344 6.674817 4.868062 5.314889 7.343984 6.136236 2.581690 1.421115 2.449168 0.000000 4.262817 4.878069 8.583834 7.272595 9.075442 9.786312 6.243754 10.540007 10.913367 8.286242 7.353476 6.855638 9.827391 8.677836 3.807317 2.455050 1.409491 2.826348 0.000000 4.861759 4.330767 7.756640 6.362408 8.554939 8.751006 5.716736 9.938006 10.041073 8.082591 6.051624 6.713036 8.517634 7.228557 3.864417 2.457286 2.825299 1.412068 2.447768 0.000000 5.092585 5.134926 8.748875 7.370924 9.424629 9.832012 6.549459 10.854508 11.069232 8.799995 7.198183 7.381722 9.689042 8.430544 4.344987 2.839142 2.447979 2.449325 1.415398 1.414129 0.000000 7.382334 6.569410 3.380353 4.710530 2.287402 3.392161 5.154308 1.091997 2.217005 3.116019 5.776594 4.501046 4.756504 5.776205 7.505817 8.926784 9.965309 9.432298 11.299285 10.835024 11.696773 0.000000 8.608410 7.099361 3.384575 4.711274 3.394048 2.289298 5.796479 2.218835 1.091782 4.761246 5.140587 5.791775 3.108134 4.492531 8.338998 9.547288 10.766337 9.700375 11.960515 11.014420 12.076055 2.679294 0.000000 4.658231 4.663068 3.435335 3.990142 2.186911 4.528775 3.463196 3.045327 4.315113 1.095896 5.421564 2.179390 5.804580 6.149676 5.139368 6.643658 7.455559 7.469771 8.849683 8.863698 9.481332 3.106180 5.258019 0.000000 5.134747 2.788533 3.434003 2.225279 4.723518 3.956624 2.933547 5.751487 5.399268 5.064664 1.098099 4.324159 3.465639 2.151460 4.057909 4.440573 5.769316 4.020072 6.562934 5.098237 6.280390 6.813965 6.232337 6.147170 0.000000 2.163323 2.706639 3.862198 3.463203 3.436125 5.286083 2.156011 4.834146 5.741866 2.190561 4.751918 1.091159 6.180148 5.929289 2.746547 4.241609 4.972012 5.227811 6.368318 6.571561 7.060760 5.294758 6.819771 2.498216 5.054346 0.000000 8.423094 6.324391 3.446514 3.997727 4.530403 2.188230 5.447890 4.309384 3.038826 5.803805 3.471316 6.171432 1.095787 2.195080 7.721542 8.545748 9.868686 8.296301 10.820608 9.412894 10.617448 5.250073 3.094615 6.715408 4.342541 7.252482 0.000000 7.416779 5.087828 3.857591 3.453464 5.276183 3.423639 4.758301 5.727845 4.822575 6.163109 2.160168 5.935974 2.185081 1.095911 6.436228 6.887029 8.209125 6.364382 8.949653 7.299112 8.547234 6.805688 5.282489 7.236182 2.448239 6.883817 2.502896 0.000000 3.218766 1.021132 3.951517 2.555075 4.807733 5.016110 2.070638 6.156098 6.256341 4.560380 2.569630 3.365333 5.015015 3.952008 2.058377 2.517319 3.859563 2.517370 4.827539 3.843590 4.823692 7.090190 7.255357 5.508329 2.023707 3.710680 6.032465 4.451232 0.000000 2.522815 3.978909 7.505521 6.373676 7.705083 8.840594 5.099720 9.173742 9.764959 6.716810 6.857327 5.334963 9.170522 8.251162 2.650477 2.162695 1.094761 3.431092 2.189197 3.919668 3.449124 9.802493 10.845135 7.112301 6.341594 4.646858 10.232949 8.769208 4.368492 0.000000 4.042711 2.688530 5.743931 4.373819 6.616823 6.695474 3.908986 7.943682 7.984866 6.311007 4.068170 5.053491 6.492713 5.267838 2.838730 2.197678 3.451799 1.097581 3.922531 2.164464 3.433611 8.873476 8.942359 7.189455 3.211496 5.168734 7.411033 5.464062 2.063567 4.345611 0.000000 4.919043 5.828245 9.520733 8.240407 9.936223 10.752761 7.152980 11.406323 11.840073 9.070874 8.375603 7.651518 10.835639 9.706047 4.670822 3.445509 2.173262 3.921635 1.095297 3.440974 2.180482 12.122285 12.896511 9.555759 7.603289 7.067866 11.836351 9.987893 5.846311 2.524924 5.017648 0.000000 5.821030 5.002757 8.164966 6.774380 9.079754 9.032249 6.323035 10.403238 10.380834 8.738100 6.261345 7.423147 8.648728 7.302685 4.752898 3.448077 3.920537 2.175280 3.441257 1.095404 2.179575 11.344921 11.303168 9.577785 5.246496 7.389599 9.465134 7.225289 4.364659 5.014756 2.483282 4.347451 0.000000 6.162817 6.207208 9.783141 8.393419 10.496947 10.825732 7.622426 11.917858 12.093484 9.892298 8.131752 8.475724 10.611230 9.310149 5.440342 3.934660 3.440936 3.441501 2.182328 2.179589 1.095518 12.773548 13.085479 10.576531 7.166271 8.152380 11.504111 9.340159 5.840108 4.358335 4.333994 2.514213 2.510806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8145789 0.1515288 0.1288974</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11628 NPrTT= 60511 LenC2= 9941 LenP2D= 32270.</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= 236 RedAO= T EigKep= 2.53D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">-860.330936859627</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.284187368784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046749490843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.536472962766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252285593983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.593626866688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057153903922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.655151813532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061524946844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.657910701032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002758887500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658310184656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399483624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658385435359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075250702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658390863877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005428518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332306225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000058557652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658331864725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000441500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332660634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000795908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332805377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332830828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332832634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332832685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.658332832737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-860.658332833</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.571964675106e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.885586964597e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.725797308048e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.18143664e-01 1.37834231e+00 2.50193880e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 6 6 6 6 6 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180802 -0.073753523 -0.008964837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004998627 -0.003642928 -0.002312105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017638783 -0.005722723 -0.000793443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001509269 -0.003824994 -0.000614069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019005990 0.028266039 0.005805834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004230852 -0.033785983 -0.006630204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016367941 0.020023584 0.002953042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013968700 -0.017021312 -0.003564906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000061890 0.021750691 0.004217264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011644388 -0.010882018 -0.002249610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017323515 -0.011160678 -0.002617601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001894121 -0.025633221 -0.005056457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002526093 0.018612146 0.003556406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012414671 0.014494068 0.003075920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005921209 0.072625222 0.010184801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009489924 -0.005542660 0.000686819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492891 -0.006721242 0.006211336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005548738 0.004244400 -0.005316816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005835971 -0.003268087 0.008466391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590978 0.007434491 -0.007255319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009920867 0.006263121 -0.000108150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009645363 -0.008429739 -0.001450545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013372691 0.001154703 0.000470447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000581719 -0.004648130 -0.000906524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004667399 0.006726686 0.001272960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001834233 0.005970298 0.001246468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004495622 0.003985657 0.000869825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002147705 0.003747891 0.000705678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003457418 -0.003783024 -0.000496774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001247387 -0.002015974 0.001359069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002673215 0.000485978 -0.002990039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002517613 -0.000560940 0.003084591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001228175 0.002705584 -0.003011623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003425365 0.001906617 0.000172168</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073753523</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013580792</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-860.673991666284</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009836080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018169796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009075741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000760339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009968450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000892709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009981774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009988071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009988483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009988548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674009988547</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">-860.674009989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.563054196068e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.862522903483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714726510326e+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=397907007.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188538 IEndB=      188538 NGot=   402653184 MDV=    11402086</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11402086 LenY=    11345949</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=  27966 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                     <array dataType="xsd:string" dictRef="x:label" size="236">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.563054196068D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3073.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T18:16:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.192965 -0.476022 -0.346223 0.317600 0.435037 0.424568 0.356513 -0.412647 -0.425028 -0.453917 -0.374757 -0.376803 -0.440525 -0.247298 0.092564 0.261100 -0.386154 -0.403885 -0.220663 -0.218350 -0.230321 0.263063 0.261677 0.255046 0.205177 0.302216 0.256195 0.225170 0.323527 0.257366 0.258132 0.237184 0.236608 0.236816</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="236">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="236">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="236">1.13252 0.85918 0.97249 0.86713 1.32563 1.03077 1.02073 0.44635 0.21566 0.38412 1.15913 0.83110 0.82137 0.75932 0.97228 0.99878 1.15132 0.12564 0.17899 0.47091 1.17423 0.81362 0.74323 0.51557 0.92287 0.92098 0.80705 0.02043 0.11847 0.22852 1.17428 0.81379 0.74822 0.46931 0.92579 0.90862 0.79629 -0.19034 -0.15501 0.21361 1.17433 0.81380 0.75628 0.40963 0.91048 0.92169 0.78443 -0.15351 -0.22685 0.21108 1.17437 0.81378 0.75915 0.41574 0.90657 0.93134 0.76516 -0.21180 -0.15755 0.20885 1.17439 0.81394 0.76304 0.33966 0.81237 0.94900 0.80260 -0.10355 -0.10455 0.20394 1.17443 0.81407 0.75338 0.54460 0.89402 0.93626 0.76163 0.10193 0.17244 0.25668 1.17441 0.81409 0.75122 0.54704 0.92538 0.89690 0.77556 0.17257 0.10188 0.26257 1.17441 0.81399 0.75273 0.59202 0.91653 0.95132 0.73068 0.09369 0.15733 0.24240 1.17437 0.81404 0.74937 0.54834 0.92837 0.90946 0.77218 0.18222 0.02795 0.26429 1.17433 0.81408 0.74926 0.56039 0.93980 0.91747 0.76951 0.09742 0.12225 0.24251 1.17440 0.81404 0.75334 0.57275 0.92362 0.93539 0.74357 0.19089 0.07450 0.24234 1.17441 0.81413 0.75395 0.52728 0.90367 0.93692 0.75921 -0.02344 0.15672 0.24639 1.17451 0.81399 0.78829 0.25671 0.88293 0.86248 0.74739 0.11316 0.05416 0.17626 1.17436 0.81389 0.75271 0.47862 0.90090 0.89430 0.80848 -0.06458 -0.15267 0.14736 1.17440 0.81401 0.75572 0.56221 0.90370 0.93325 0.76754 0.03043 0.18657 0.21413 1.17438 0.81403 0.75062 0.56097 0.92508 0.89073 0.79596 0.15200 0.07605 0.21854 1.17442 0.81414 0.75631 0.52856 0.92887 0.89746 0.77819 0.10562 0.02040 0.21860 1.17441 0.81414 0.75572 0.52296 0.90380 0.91548 0.78500 -0.02169 0.16874 0.21798 1.17444 0.81415 0.75880 0.52682 0.92882 0.89769 0.76921 0.12296 0.04043 0.19259 0.51388 0.23097 0.51361 0.23384 0.51508 0.23627 0.51878 0.28352 0.50481 0.18825 0.51518 0.23498 0.51591 0.26157 0.49821 0.18345 0.50998 0.21524 0.51690 0.26431 0.51511 0.24991 0.51540 0.25265 0.51512 0.24981</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.254578 -0.468845 -0.264967 0.295441 0.398630 0.394393 0.349151 -0.409433 -0.421616 -0.425112 -0.370592 -0.387024 -0.424834 -0.249235 0.130131 0.246630 -0.341961 -0.358375 -0.222588 -0.236540 -0.225912 0.255141 0.252554 0.248648 0.197695 0.306941 0.249845 0.222523 0.318338 0.274780 0.218786 0.234972 0.231941 0.235072</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">-4.98606006e-01 1.47591601e+00 4.47919185e-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">-1.2673 3.7514 0.1138</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9613</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.1896 -111.6657 -128.1358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.7950 -2.0118 -1.7338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8074 1.3314 -15.1388 -7.7950 -2.0118 -1.7338</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-61.3572 22.5796 -1.8194 29.7460 27.9053 15.1145 -7.1207 -3.9741 -3.6317 18.0052</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7691.0062 -1601.1538 -197.1571 3.9204 -98.3901 -1.3141 2.3215 33.1480 -2.5029 -1599.5969 -1676.3598 -344.9579 -53.3977 22.5239 31.1440</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">-860.67401</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.006E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.998E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2654859,0.9898296,-11.2553154,-5.7953968,-1.4957112,-1.2890475</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H13N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.498606 1.475916 0.0447919</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="-2.02002715"
                        y3="-2.24495651"
                        z3="0.03190571">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007602 -0.000014707 0.000005690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000024271 -0.000044902 -0.000005213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002453 0.000015592 -0.000018428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001363 0.000006236 -0.000000166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005162 -0.000019377 0.000051143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003519 -0.000014424 -0.000015460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011701 0.000055867 -0.000006481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000459 -0.000023066 -0.000069487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023824 0.000016962 0.000052488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002337 -0.000007701 0.000029206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000031287 -0.000034619 -0.000004564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022813 -0.000008827 -0.000007588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002959 0.000022118 -0.000004777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033124 0.000000077 0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000034656 0.000039762 0.000004460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000042143 0.000018862 -0.000002400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000010896 0.000003808 -0.000001192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000040346 -0.000053443 -0.000001093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016853 -0.000007319 -0.000000559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000047690 -0.000002747 0.000002269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019010 0.000017334 -0.000009632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012583 0.000016160 0.000001518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000022723 -0.000006663 0.000004586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003017 0.000011282 -0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017987 0.000001508 0.000000407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005018 -0.000007522 0.000004311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010015 -0.000012390 -0.000006063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004717 -0.000002749 -0.000005518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000015463 0.000012995 -0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000753 0.000012502 0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000008840 0.000013833 0.000006470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001969 0.000008642 0.000001959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000008540 -0.000006699 -0.000000357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003129 -0.000006386 -0.000000848</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.87676444"
                        y3="-0.18978043"
                        z3="0.03109251"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.83452214"
                        y3="-0.00517805"
                        z3="-0.00716298"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.49796583"
                        y3="0.44195558"
                        z3="0.05066789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.24701894"
                        y3="-1.36990765"
                        z3="-0.11389635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.98667327"
                        y3="0.84788704"
                        z3="0.0352741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47817605"
                        y3="-0.59824545"
                        z3="-0.00968209"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.72491006"
                        y3="-1.35815114"
                        z3="-0.13920331"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.16623433"
                        y3="-0.0419067"
                        z3="-0.05163199"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.24427187"
                        y3="-2.34697491"
                        z3="-0.16352192"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31657926"
                        y3="1.86548204"
                        z3="0.16213579"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86772373"
                        y3="-1.95462169"
                        z3="-0.10938079"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.78309725"
                        y3="2.22930086"
                        z3="0.14307806"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43402695"
                        y3="2.71895935"
                        z3="0.20638884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.03605207"
                        y3="-0.97587397"
                        z3="0.01542187"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.32864732"
                        y3="-0.20026139"
                        z3="0.00259851"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.48514511"
                        y3="-0.86030897"
                        z3="0.49244832"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4480583"
                        y3="1.12212709"
                        z3="-0.50395509"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.73174356"
                        y3="-0.20266109"
                        z3="0.50498445"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.69855614"
                        y3="1.77796463"
                        z3="-0.49562218"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.84152311"
                        y3="1.12110147"
                        z3="0.01615739"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.35818781"
                        y3="-2.2445608"
                        z3="-0.2146719"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.205842"
                        y3="0.29151914"
                        z3="-0.046152"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48075527"
                        y3="-3.41417231"
                        z3="-0.24197133"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31958506"
                        y3="2.32186422"
                        z3="0.22162808"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.08481573"
                        y3="-2.71406051"
                        z3="-0.13998123"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.61801368"
                        y3="2.93795162"
                        z3="0.18152165"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.27060079"
                        y3="3.79910089"
                        z3="0.29361168"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.02861434"
                        y3="0.81604512"
                        z3="0.12034906"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.37982107"
                        y3="-1.88957711"
                        z3="0.85024059"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.58832343"
                        y3="1.63401377"
                        z3="-0.95507884"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.61674227"
                        y3="-0.71923426"
                        z3="0.89177194"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.78406291"
                        y3="2.79260299"
                        z3="-0.89948905"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.81061982"
                        y3="1.63195512"
                        z3="0.0225256"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000286381</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H13NO)]</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="-2.02003"
                        y3="-2.24496"
                        z3="0.03191"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.87676"
                        y3="-0.18978"
                        z3="0.03109"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.83452"
                        y3="-0.00518"
                        z3="-0.00716"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.49797"
                        y3="0.44196"
                        z3="0.05067"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.24702"
                        y3="-1.36991"
                        z3="-0.1139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.98667"
                        y3="0.84789"
                        z3="0.03527"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47818"
                        y3="-0.59825"
                        z3="-0.00968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.72491"
                        y3="-1.35815"
                        z3="-0.1392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="5.16623"
                        y3="-0.04191"
                        z3="-0.05163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.24427"
                        y3="-2.34698"
                        z3="-0.16352"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31658"
                        y3="1.86548"
                        z3="0.16214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.86772"
                        y3="-1.95462"
                        z3="-0.10938"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7831"
                        y3="2.2293"
                        z3="0.14308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43403"
                        y3="2.71896"
                        z3="0.20639"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.03605"
                        y3="-0.97587"
                        z3="0.01542"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.32865"
                        y3="-0.20026"
                        z3="0.0026"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.48515"
                        y3="-0.86031"
                        z3="0.49245"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.44806"
                        y3="1.12213"
                        z3="-0.50396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.73174"
                        y3="-0.20266"
                        z3="0.50498"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.69856"
                        y3="1.77797"
                        z3="-0.49562"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.84152"
                        y3="1.1211"
                        z3="0.01616"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.35819"
                        y3="-2.24456"
                        z3="-0.21467"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.20584"
                        y3="0.29152"
                        z3="-0.04615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48076"
                        y3="-3.41417"
                        z3="-0.24197"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31959"
                        y3="2.32186"
                        z3="0.22163"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.08482"
                        y3="-2.71406"
                        z3="-0.13998"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.61801"
                        y3="2.93795"
                        z3="0.18152"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2706"
                        y3="3.7991"
                        z3="0.29361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.02861"
                        y3="0.81605"
                        z3="0.12035"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.37982"
                        y3="-1.88958"
                        z3="0.85024"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.58832"
                        y3="1.63401"
                        z3="-0.95508"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.61674"
                        y3="-0.71923"
                        z3="0.89177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.78406"
                        y3="2.7926"
                        z3="-0.89949"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.81062"
                        y3="1.63196"
                        z3="0.02253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a29" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C19H13NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.20939999999985</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/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/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-2001.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=000286381-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000286381</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000072 0.000023 0.015327 0.004050</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">-2.211544e-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">1430.8169546978</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">556</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-2.020027"
                                 y3="-2.244957"
                                 z3="0.031906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.876764"
                                 y3="-0.18978"
                                 z3="0.031093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.834522"
                                 y3="-0.005178"
                                 z3="-0.007163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.497966"
                                 y3="0.441956"
                                 z3="0.050668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.247019"
                                 y3="-1.369908"
                                 z3="-0.113896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.986673"
                                 y3="0.847887"
                                 z3="0.035274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.478176"
                                 y3="-0.598245"
                                 z3="-0.009682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.72491"
                                 y3="-1.358151"
                                 z3="-0.139203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="5.166234"
                                 y3="-0.041907"
                                 z3="-0.051632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.244272"
                                 y3="-2.346975"
                                 z3="-0.163522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.316579"
                                 y3="1.865482"
                                 z3="0.162136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.867724"
                                 y3="-1.954622"
                                 z3="-0.109381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.783097"
                                 y3="2.229301"
                                 z3="0.143078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.434027"
                                 y3="2.718959"
                                 z3="0.206389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.036052"
                                 y3="-0.975874"
                                 z3="0.015422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.328647"
                                 y3="-0.200261"
                                 z3="0.002599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.485145"
                                 y3="-0.860309"
                                 z3="0.492448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.448058"
                                 y3="1.122127"
                                 z3="-0.503955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.731744"
                                 y3="-0.202661"
                                 z3="0.504984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.698556"
                                 y3="1.777965"
                                 z3="-0.495622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.841523"
                                 y3="1.121101"
                                 z3="0.016157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.358188"
                                 y3="-2.244561"
                                 z3="-0.214672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.205842"
                                 y3="0.291519"
                                 z3="-0.046152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.480755"
                                 y3="-3.414172"
                                 z3="-0.241971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.319585"
                                 y3="2.321864"
                                 z3="0.221628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.084816"
                                 y3="-2.714061"
                                 z3="-0.139981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.618014"
                                 y3="2.937952"
                                 z3="0.181522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.270601"
                                 y3="3.799101"
                                 z3="0.293612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.028614"
                                 y3="0.816045"
                                 z3="0.120349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.379821"
                                 y3="-1.889577"
                                 z3="0.850241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.588323"
                                 y3="1.634014"
                                 z3="-0.955079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.616742"
                                 y3="-0.719234"
                                 z3="0.891772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.784063"
                                 y3="2.792603"
                                 z3="-0.899489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.81062"
                                 y3="1.631955"
                                 z3="0.022526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.351766 0.000000 5.346474 3.716071 0.000000 4.426751 2.457400 1.410551 0.000000 5.341230 4.291772 1.429697 2.523711 0.000000 6.756193 4.972906 1.434215 2.521642 2.342638 0.000000 2.992392 1.415757 2.429836 1.457955 2.876250 3.795111 0.000000 6.805136 5.724757 2.328419 3.699946 1.478154 2.332818 4.316130 0.000000 7.516831 6.045373 2.332425 3.701456 2.334705 1.480085 4.721140 1.391019 0.000000 4.269994 3.798978 2.420094 2.894993 1.400937 3.644533 2.490144 2.670567 3.723402 0.000000 5.295810 3.008659 2.414991 1.439358 3.777637 2.860244 2.608140 4.700993 4.301590 4.325675 0.000000 2.905746 2.485486 2.771114 2.483225 2.450093 4.195572 1.414725 3.903146 4.705210 1.432395 3.855955 0.000000 7.328546 5.251552 2.432131 2.902579 3.647975 1.400489 4.352109 3.719745 2.666339 4.837798 2.493279 5.105717 0.000000 6.671544 4.410536 2.761688 2.466820 4.181193 2.437396 3.856927 4.689393 3.892802 5.082965 1.406795 4.939167 1.436580 0.000000 1.269291 1.400763 4.966412 3.807987 5.299323 6.292830 2.542553 6.773526 7.262900 4.498123 4.397154 3.066829 6.644692 5.802574 0.000000 2.427782 2.452071 6.166263 4.869389 6.679897 7.390101 3.827590 8.137604 8.496530 5.974396 5.086342 4.549709 7.516609 6.463110 1.507495 0.000000 2.864639 3.699036 7.386365 6.139111 7.772625 8.654400 4.995535 9.245104 9.701285 6.922826 6.418648 5.496629 8.833548 7.795379 2.497792 1.418839 0.000000 3.696441 2.935801 6.402221 5.023285 7.154470 7.459303 4.315009 8.548814 8.704344 6.674817 4.868061 5.314889 7.343983 6.136235 2.581690 1.421114 2.449167 0.000000 4.262818 4.878070 8.583834 7.272595 9.075443 9.786312 6.243755 10.540007 10.913367 8.286242 7.353477 6.855639 9.827391 8.677836 3.807318 2.455050 1.409492 2.826348 0.000000 4.861759 4.330767 7.756639 6.362408 8.554939 8.751006 5.716736 9.938006 10.041073 8.082591 6.051624 6.713037 8.517633 7.228557 3.864418 2.457286 2.825299 1.412069 2.447768 0.000000 5.092585 5.134926 8.748875 7.370924 9.424629 9.832011 6.549459 10.854508 11.069232 8.799995 7.198183 7.381723 9.689042 8.430544 4.344987 2.839142 2.447979 2.449325 1.415397 1.414129 0.000000 7.382334 6.569410 3.380353 4.710530 2.287402 3.392162 5.154308 1.091998 2.217005 3.116020 5.776594 4.501046 4.756505 5.776205 7.505817 8.926784 9.965309 9.432298 11.299285 10.835024 11.696773 0.000000 8.608410 7.099361 3.384575 4.711274 3.394048 2.289298 5.796479 2.218835 1.091782 4.761246 5.140587 5.791774 3.108135 4.492531 8.338998 9.547288 10.766336 9.700375 11.960515 11.014420 12.076054 2.679294 0.000000 4.658230 4.663068 3.435335 3.990142 2.186911 4.528775 3.463196 3.045327 4.315113 1.095896 5.421564 2.179389 5.804580 6.149675 5.139367 6.643658 7.455558 7.469770 8.849683 8.863697 9.481331 3.106180 5.258019 0.000000 5.134748 2.788532 3.434003 2.225278 4.723518 3.956624 2.933546 5.751487 5.399268 5.064664 1.098099 4.324160 3.465639 2.151460 4.057909 4.440573 5.769315 4.020071 6.562934 5.098236 6.280390 6.813965 6.232337 6.147169 0.000000 2.163323 2.706639 3.862198 3.463204 3.436125 5.286083 2.156012 4.834146 5.741866 2.190561 4.751918 1.091159 6.180148 5.929289 2.746548 4.241609 4.972012 5.227812 6.368318 6.571562 7.060761 5.294758 6.819771 2.498216 5.054346 0.000000 8.423094 6.324391 3.446514 3.997727 4.530404 2.188230 5.447890 4.309384 3.038826 5.803806 3.471317 6.171433 1.095788 2.195080 7.721542 8.545748 9.868686 8.296301 10.820609 9.412894 10.617448 5.250073 3.094615 6.715408 4.342541 7.252482 0.000000 7.416779 5.087828 3.857591 3.453463 5.276183 3.423639 4.758301 5.727845 4.822575 6.163109 2.160168 5.935975 2.185080 1.095912 6.436228 6.887029 8.209125 6.364382 8.949654 7.299112 8.547235 6.805689 5.282489 7.236181 2.448239 6.883817 2.502896 0.000000 3.218766 1.021131 3.951517 2.555074 4.807733 5.016110 2.070638 6.156097 6.256341 4.560379 2.569629 3.365333 5.015015 3.952008 2.058377 2.517319 3.859563 2.517370 4.827540 3.843590 4.823692 7.090190 7.255357 5.508328 2.023707 3.710680 6.032465 4.451232 0.000000 2.522815 3.978910 7.505521 6.373676 7.705083 8.840594 5.099720 9.173742 9.764959 6.716810 6.857327 5.334963 9.170522 8.251162 2.650477 2.162696 1.094761 3.431092 2.189197 3.919669 3.449123 9.802493 10.845135 7.112301 6.341593 4.646859 10.232950 8.769208 4.368492 0.000000 4.042711 2.688530 5.743931 4.373818 6.616823 6.695474 3.908986 7.943682 7.984866 6.311007 4.068170 5.053491 6.492712 5.267838 2.838730 2.197679 3.451799 1.097582 3.922532 2.164464 3.433612 8.873476 8.942359 7.189455 3.211496 5.168734 7.411033 5.464062 2.063568 4.345611 0.000000 4.919044 5.828245 9.520733 8.240407 9.936223 10.752761 7.152980 11.406323 11.840072 9.070874 8.375602 7.651518 10.835638 9.706047 4.670822 3.445509 2.173262 3.921635 1.095296 3.440974 2.180481 12.122285 12.896511 9.555758 7.603289 7.067866 11.836351 9.987893 5.846311 2.524924 5.017648 0.000000 5.821031 5.002757 8.164966 6.774380 9.079754 9.032248 6.323035 10.403238 10.380834 8.738101 6.261344 7.423147 8.648727 7.302685 4.752899 3.448077 3.920537 2.175281 3.441257 1.095404 2.179575 11.344922 11.303168 9.577785 5.246496 7.389600 9.465134 7.225290 4.364659 5.014756 2.483283 4.347451 0.000000 6.162817 6.207209 9.783141 8.393420 10.496947 10.825731 7.622426 11.917858 12.093484 9.892298 8.131752 8.475724 10.611230 9.310149 5.440342 3.934660 3.440936 3.441501 2.182328 2.179590 1.095519 12.773548 13.085479 10.576531 7.166271 8.152380 11.504112 9.340160 5.840109 4.358335 4.333994 2.514213 2.510806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H13NO</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="1.920975"
                                 y3="-2.269686"
                                 z3="0.00076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.809885"
                                 y3="-0.197028"
                                 z3="-0.018553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.898257"
                                 y3="0.045413"
                                 z3="-0.009176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.554507"
                                 y3="0.471394"
                                 z3="-0.059491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.332739"
                                 y3="-1.31211"
                                 z3="0.102128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.036636"
                                 y3="0.916014"
                                 z3="-0.065047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.551517"
                                 y3="-0.584158"
                                 z3="0.014352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.810415"
                                 y3="-1.277254"
                                 z3="0.116282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.230524"
                                 y3="0.045162"
                                 z3="0.018007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.345727"
                                 y3="-2.304334"
                                 z3="0.164765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.35015"
                                 y3="1.891268"
                                 z3="-0.177594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.962872"
                                 y3="-1.933726"
                                 z3="0.118747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.810776"
                                 y3="2.293458"
                                 z3="-0.179083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.453811"
                                 y3="2.761731"
                                 z3="-0.235024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.956641"
                                 y3="-1.000931"
                                 z3="0.010231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.261029"
                                 y3="-0.245428"
                                 z3="0.028391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.410706"
                                 y3="-0.926159"
                                 z3="-0.449052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.397263"
                                 y3="1.077829"
                                 z3="0.528387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.667455"
                                 y3="-0.288036"
                                 z3="-0.455932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.657851"
                                 y3="1.714106"
                                 z3="0.525749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.794212"
                                 y3="1.036644"
                                 z3="0.026257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.457964"
                                 y3="-2.153274"
                                 z3="0.191979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.264744"
                                 y3="0.394658"
                                 z3="0.002855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.599378"
                                 y3="-3.367261"
                                 z3="0.247434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.345755"
                                 y3="2.331761"
                                 z3="-0.232169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.192135"
                                 y3="-2.705046"
                                 z3="0.159487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.634246"
                                 y3="3.01476"
                                 z3="-0.227771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.272939"
                                 y3="3.838687"
                                 z3="-0.327087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.97804"
                                 y3="0.805788"
                                 z3="-0.112319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.292019"
                                 y3="-1.955702"
                                 z3="-0.801835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.542284"
                                 y3="1.605588"
                                 z3="0.970165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.547143"
                                 y3="-0.820503"
                                 z3="-0.833161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.756155"
                                 y3="2.729594"
                                 z3="0.924537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.771168"
                                 y3="1.532338"
                                 z3="0.024287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a29" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C19H13NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.20939999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,14,17,18,13,11,9,8,10,12,6,5,16,4,7,3,15,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s5;s6s8;s5;s4;s7s10;s6;s11s13;s1s2;s15;s16;s16;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s14;s2;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8145789 0.1515288 0.1288974</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= 11628 NPrTT= 60511 LenC2= 9941 LenP2D= 32270.</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= 236 RedAO= T EigKep= 2.53D-04 NBF= 236</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236</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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34.</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">-860.353436794617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.438903968613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085467173996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.508552796341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069648827729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.089147012088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.419405784253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.645594731315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.556447719227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.669129830787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023535099472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.673524171662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004394340875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.673970345176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000446173514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674001569441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031224265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674005766167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004196726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674006842508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001076341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674006337017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000505490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007123845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007228731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007259742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007261507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007261641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007261667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-860.674007261674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-860.674007262</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.563054239826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.862522880290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.714726494348e+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=397907395.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      188926 IEndB=      188926 NGot=   402653184 MDV=    11401698</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    11401698 LenY=    11345561</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=  27966 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652604 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=397728704.</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= 27966 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="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 1.32D+03 2.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.78D+02 3.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.90D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 8.00D-04 2.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 1.57D-07 2.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.33D-11 3.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 5.63D-15 6.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 513 with 105 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 239.79 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">386.560 -0.750 245.331 -7.370 3.983 87.480</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">738.151 -24.709 621.338 -20.430 8.717 140.346</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">PT3544.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-27T18:31:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.74696 -14.05495 -10.01671 -9.96716 -9.93524 -9.93087 -9.92742 -9.92571 -9.92519 -9.92471 -9.92221 -9.92009 -9.91956 -9.91897 -9.91744 -9.91420 -9.90779 -9.90545 -9.90474 -9.90349 -9.89668 -0.96056 -0.87603 -0.81440 -0.79470 -0.75377 -0.75003 -0.70630 -0.69284 -0.68335 -0.66505 -0.65003 -0.60430 -0.57992 -0.57288 -0.56348 -0.54646 -0.52508 -0.51211 -0.50297 -0.48305 -0.45677 -0.45144 -0.43513 -0.42364 -0.41899 -0.40527 -0.40225 -0.39260 -0.38887 -0.37964 -0.37376 -0.37260 -0.36451 -0.36298 -0.34136 -0.33914 -0.32890 -0.32426 -0.31707 -0.31133 -0.30837 -0.29886 -0.29319 -0.25769 -0.24571 -0.24255 -0.22980 -0.21405 -0.20509 -0.18563</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10647 -0.07968 -0.05566 -0.04465 -0.01238 -0.00278 0.02406 0.03353 0.07015 0.08668 0.09228 0.09936 0.10929 0.11291 0.11726 0.12456 0.12974 0.13778 0.14403 0.14520 0.14964 0.15352 0.15906 0.16145 0.17677 0.17974 0.19505 0.19858 0.20147 0.21005 0.21527 0.23150 0.23675 0.24117 0.24582 0.25497 0.25992 0.26224 0.26628 0.27840 0.28619 0.29098 0.29209 0.30395 0.31106 0.31215 0.32221 0.32729 0.33366 0.33795 0.34011 0.34231 0.34507 0.34805 0.35184 0.35407 0.35893 0.36403 0.36427 0.37087 0.37546 0.38206 0.38827 0.39236 0.39431 0.39698 0.40102 0.40602 0.41085 0.41671 0.42031 0.42650 0.42851 0.44045 0.45080 0.45408 0.45854 0.47188 0.47358 0.49427 0.49935 0.51024 0.51751 0.52805 0.55581 0.56998 0.57971 0.58931 0.59473 0.60408 0.61085 0.61411 0.62255 0.62765 0.63609 0.64457 0.65057 0.65604 0.67642 0.69889 0.70751 0.73528 0.75775 0.76190 0.77751 0.79378 0.81047 0.85113 0.86672 0.88851 0.90471 0.92052 0.92963 0.93606 0.94569 0.95668 0.96489 0.98057 0.98918 0.99578 1.00135 1.02230 1.04268 1.04992 1.09500 1.11233 1.13600 1.15325 1.16082 1.16463 1.17827 1.19270 1.20556 1.23338 1.26307 1.28521 1.30943 1.34198 1.37493 1.40627 1.45087 1.45702 1.47774 1.72060 22.23975 22.30520 22.48458 22.49505 22.51014 22.53800 22.57620 22.58683 22.59689 22.62711 22.64988 22.65377 22.66133 22.71057 22.71795 22.72946 22.75875 22.77808 22.83393 31.50129 41.55575</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.254577 -0.468836 -0.264927 0.295417 0.398631 0.394381 0.349144 -0.409444 -0.421591 -0.425126 -0.370599 -0.387046 -0.424830 -0.249215 0.130139 0.246657 -0.341965 -0.358408 -0.222588 -0.236532 -0.225914 0.255144 0.252547 0.248648 0.197698 0.306943 0.249841 0.222517 0.318333 0.274782 0.218790 0.234972 0.231939 0.235076</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.254577 -0.150504 -0.264927 0.295417 0.398631 0.394381 0.349144 -0.154300 -0.169044 -0.176478 -0.172901 -0.080103 -0.174989 -0.026698 0.130139 0.246657 -0.067183 -0.139618 0.012384 -0.004593 0.009162</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">5.21833319e-01 1.46771384e+00 -4.93510360e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.86559915e+02 -7.49940184e-01 2.45330834e+02 -7.36995838e+00 3.98294008e+00 8.74797103e+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">-5.7623 -3.1710 -0.0006 -0.0002 0.0002 4.3889 26.1555 32.0841 56.3512</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">26.0939 32.0597 56.3441 78.3472 123.1655 164.0665 176.3152 205.5413 214.2277 225.3643 300.2239 309.9070 400.0044 404.5031 436.5937 450.2423 456.0419 460.4049 495.0080 519.4070 553.4323 582.7180 613.4205 617.7199 624.1584 661.7953 668.6787 683.4097 695.5186 701.6036 705.0486 748.3081 768.2721 771.0865 790.9522 822.1246 829.6050 852.9610 868.2794 877.6447 905.6379 925.6004 930.3292 938.0906 971.1483 983.2180 986.2249 989.2531 1006.1434 1021.2420 1027.1505 1047.3574 1079.7880 1086.9501 1095.2928 1124.6345 1174.7009 1179.7208 1191.3389 1204.6698 1207.3074 1241.0550 1255.6147 1281.3353 1317.1662 1320.1588 1360.1544 1367.0253 1384.5259 1421.9105 1434.0430 1449.9383 1464.6142 1477.6762 1483.1574 1493.6761 1519.2395 1576.6627 1598.4785 1609.6964 1610.6761 1622.2968 1628.5533 3102.7959 3112.9610 3132.5875 3133.3759 3138.6689 3146.2495 3154.8010 3159.4077 3170.9264 3176.0006 3192.7344 3202.6035 3543.7203</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.2742 5.1793 5.6710 6.4902 4.4136 5.1462 4.3337 4.5148 5.8728 4.7630 5.3290 5.6225 3.4959 3.9199 4.3779 3.6798 4.3413 3.8055 5.5570 6.2786 6.0114 3.2604 5.1183 2.9654 2.7345 2.0716 5.1556 4.4165 3.1370 6.3096 1.6312 1.6175 1.4303 5.2665 2.4697 4.7674 3.6226 1.3065 5.3145 1.3852 1.4017 1.3736 2.1757 2.3206 1.3814 1.4659 1.3667 4.8165 1.3453 2.7894 2.4844 1.8877 1.8421 1.2783 2.2315 2.4951 1.0598 1.5360 1.1215 1.4975 1.5284 3.1418 2.3388 2.2508 1.5652 1.9212 3.1852 2.7979 8.6846 3.1062 2.3050 2.5295 5.6533 2.4068 4.6525 4.3864 2.4551 5.4906 7.2974 5.9436 5.6839 7.0016 6.6287 1.0876 1.0881 1.0901 1.0867 1.0917 1.0917 1.0974 1.0957 1.1007 1.0886 1.0930 1.1048 1.0752</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0017 0.0031 0.0106 0.0235 0.0394 0.0816 0.0794 0.1124 0.1588 0.1425 0.2830 0.3182 0.3296 0.3779 0.4917 0.4395 0.5320 0.4753 0.8023 0.9980 1.0848 0.6523 1.1347 0.6667 0.6277 0.5346 1.3582 1.2153 0.8941 1.8299 0.4778 0.5337 0.4974 1.8449 0.9103 1.8985 1.4690 0.5600 2.3607 0.6287 0.6773 0.6934 1.1095 1.2032 0.7676 0.8349 0.7832 2.7771 0.8024 1.7140 1.5443 1.2200 1.2654 0.8898 1.5773 1.8594 0.8616 1.2595 0.9378 1.2804 1.3126 2.8511 2.1725 2.1772 1.6000 1.9727 3.4719 3.0806 9.8085 3.7002 2.7929 3.1332 7.1449 3.0964 6.0300 5.7660 3.3387 8.0417 10.9857 9.0738 8.6878 10.8570 10.3582 6.1692 6.2123 6.3026 6.2863 6.3366 6.3672 6.4354 6.4438 6.5207 6.4698 6.5647 6.6766 7.9557</array>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H13NO/c21-19(15-5-2-1-3-6-15)20-17-12-11-14-10-9-13-7-4-8-16(17)18(13)14/h1-12,20H">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
