<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255219</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.20966"
                        y3="0.65638"
                        z3="1.58934"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.47809"
                        y3="-2.17733"
                        z3="-1.26639"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.85312"
                        y3="-1.27943"
                        z3="0.92541"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.35652"
                        y3="-0.6894"
                        z3="0.08378"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.99005"
                        y3="-2.23912"
                        z3="-0.20347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.35747"
                        y3="-2.91852"
                        z3="-0.43093"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12737"
                        y3="-0.81344"
                        z3="1.54469"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2130"
                        y3="-0.34637"
                        z3="0.90071"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.49272"
                        y3="-1.93634"
                        z3="-0.6076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.98953"
                        y3="-0.02212"
                        z3="0.59043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43828"
                        y3="0.29064"
                        z3="0.00343"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.66622"
                        y3="1.31383"
                        z3="0.30989"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.10901"
                        y3="-0.61135"
                        z3="-0.01199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.76227"
                        y3="-0.11931"
                        z3="0.22557"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.13559"
                        y3="1.62669"
                        z3="-0.3050"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45966"
                        y3="2.05368"
                        z3="-0.5695"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.90141"
                        y3="0.13432"
                        z3="-0.89043"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.78832"
                        y3="0.82402"
                        z3="0.13155"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.17555"
                        y3="2.55529"
                        z3="-0.38744"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5779"
                        y3="1.46534"
                        z3="-1.17084"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.49946"
                        y3="2.15822"
                        z3="-0.17231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.76481"
                        y3="-2.99415"
                        z3="0.06044"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.33983"
                        y3="-1.72653"
                        z3="-1.13031"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31453"
                        y3="-3.58471"
                        z3="-1.32073"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.60993"
                        y3="-3.58864"
                        z3="0.42387"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.65904"
                        y3="-1.71022"
                        z3="1.93533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.8696"
                        y3="-0.18986"
                        z3="2.44034"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.79187"
                        y3="1.7705"
                        z3="0.7834"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.37022"
                        y3="-1.64484"
                        z3="0.20479"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.99123"
                        y3="-1.16151"
                        z3="0.44593"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.10399"
                        y3="1.94116"
                        z3="-0.45528"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.20802"
                        y3="3.09139"
                        z3="-0.7851"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.77321"
                        y3="-0.3231"
                        z3="-1.35549"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.81951"
                        y3="0.51383"
                        z3="0.29698"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.95025"
                        y3="3.59528"
                        z3="-0.62033"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.19627"
                        y3="2.04435"
                        z3="-1.8546"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.30416"
                        y3="2.88737"
                        z3="-0.24071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C17H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;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-4606.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=000255219.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255219</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="39">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 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">8 9 5 7 8 8 9 11 6 22 23 9 24 25 10 26 27 12 13 14 15 16 28 17 29 18 30 19 31 20 32 20 33 21 34 21 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2164 1.2096 1.488 1.4914 1.417 1.4466 1.4323 1.4619 1.5262 1.1135 1.1154 1.5115 1.1124 1.1151 1.51 1.1133 1.1214 1.4028 1.4012 1.4037 1.4042 1.3965 1.0942 1.3984 1.0878 1.397 1.0896 1.3966 1.0889 1.3994 1.0893 1.3982 1.0888 1.3985 1.0895 1.3988 1.0893 1.0887 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 7 8 8 9 3 3 3 6 6 22 5 5 5 9 9 24 3 3 3 10 10 26 1 1 3 2 2 4 7 7 12 4 4 14 10 10 16 10 10 17 11 11 18 11 11 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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="66">7 8 8 9 11 11 6 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 3 4 4 4 6 6 12 13 13 14 15 15 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 20 33 33 21 34 34 21 35 35 17 36 36 19 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">115.9703 118.7312 116.3803 123.6567 117.1942 119.1262 108.599 108.7557 111.2766 110.3529 110.9543 106.8783 113.0354 110.5939 110.6811 108.9451 108.0624 105.1899 112.9022 107.5797 107.9987 111.7895 110.1558 106.1077 122.0643 121.1538 116.6442 120.9197 123.0967 115.9682 119.594 120.4972 119.9085 119.5691 119.3678 121.0614 119.9674 119.675 120.3576 119.9045 120.3773 119.7169 119.0074 120.635 120.3433 119.017 120.618 120.3499 120.124 119.8718 120.004 120.1645 119.8671 119.9683 120.4726 119.5199 120.0075 120.4595 119.5636 119.9768 119.9309 120.0124 120.0565 119.9808 120.0141 120.005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="97">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 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 9 9 11 11 8 8 11 11 8 8 9 9 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 3 3 26 26 27 27 7 7 13 13 7 7 12 12 4 4 15 15 4 4 14 14 10 10 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">6 22 23 6 22 23 10 26 27 10 26 27 1 4 1 4 1 3 1 3 2 6 2 6 14 15 14 15 9 24 25 9 24 25 9 24 25 2 4 2 4 2 4 12 13 12 13 12 13 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 17 36 17 36 16 36 16 36 19 37 19 37 18 37 18 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-163.1976 -43.0774 74.3924 50.6373 170.7575 -71.7727 -63.8947 59.923 174.0617 83.0803 -153.102 -38.9633 161.7383 -22.482 15.7086 -168.5117 171.4826 -4.3382 -6.7596 177.4196 -179.1931 -0.5798 -0.983 177.6304 130.26 -50.2081 -48.0651 131.4668 -53.047 -175.5027 68.3278 -172.1693 65.375 -50.7945 69.5583 -52.8974 -169.0669 -151.1868 30.2331 -27.8155 153.6044 85.9709 -92.6091 -77.4108 102.752 161.1234 -18.7138 43.4121 -136.425 -179.879 0.0871 -0.0409 179.9253 179.7889 0.2108 -0.0478 -179.6258 179.3109 0.6845 -0.213 -178.8393 -179.6356 1.7728 -0.1108 -178.7024 0.0596 179.9101 -179.9063 -0.0558 0.1181 -179.7841 179.699 -0.2033 0.3402 -179.667 178.9707 -1.0365 0.3114 -179.6405 178.9069 -1.0451 0.0105 179.8819 -179.8398 0.0315 -0.0995 -179.9709 179.8026 -0.0688 -0.1443 179.814 179.863 -0.1787 -0.1872 179.8544 179.7646 -0.1938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">212</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 11112 LenP2D= 35797.</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= 242 RedAO= T EigKep= 8.24D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 10 out of a maximum of 212</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="105">0.00153 0.00529 0.00552 0.00761 0.00854 0.00916 0.01116 0.01148 0.01488 0.01776 0.02042 0.02062 0.02076 0.02087 0.02092 0.02100 0.02103 0.02106 0.02108 0.02109 0.02111 0.02115 0.02117 0.02120 0.02122 0.02124 0.02733 0.03664 0.04512 0.04922 0.05486 0.05913 0.06010 0.06498 0.08909 0.09169 0.09347 0.10286 0.11777 0.13608 0.15716 0.15968 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16022 0.19633 0.21002 0.21937 0.21997 0.22002 0.22008 0.22308 0.23016 0.23535 0.23926 0.24511 0.24854 0.25003 0.25154 0.25533 0.27611 0.28452 0.30340 0.31652 0.31853 0.31995 0.32069 0.32238 0.32299 0.32400 0.32780 0.33675 0.34385 0.34785 0.34878 0.34892 0.34903 0.34921 0.34958 0.34994 0.35052 0.35081 0.36543 0.37043 0.38918 0.40451 0.41568 0.41692 0.41726 0.41755 0.45209 0.45367 0.45497 0.45791 0.45889 0.46061 0.46141 0.50204 0.80661 0.99048</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.48984951D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00177721 0.00000121 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="202">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 R38 R39 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 A61 A62 A63 A64 A65 A66 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 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="202">2.38837 2.37727 2.78776 2.80539 2.62090 2.74398 2.68754 2.75813 2.89817 2.08596 2.09634 2.88241 2.08231 2.09276 2.88584 2.09062 2.08487 2.68365 2.67653 2.66708 2.66814 2.66754 2.07211 2.67315 2.07475 2.66749 2.06703 2.66724 2.06889 2.67576 2.07086 2.67058 2.07080 2.67176 2.06993 2.67214 2.07003 2.07071 2.07037 2.07556 2.11925 2.06787 2.16919 2.03499 2.07642 1.90669 1.88864 1.93442 1.92825 1.93177 1.87353 1.94832 1.94657 1.92072 1.87457 1.88988 1.88134 1.97484 1.88116 1.85503 1.92599 1.92820 1.89555 2.15604 2.10534 2.02181 2.13519 2.14262 2.00518 2.09364 2.11135 2.07819 2.09324 2.08550 2.10440 2.10063 2.07869 2.10381 2.10565 2.08814 2.08935 2.08655 2.09269 2.10388 2.08811 2.09133 2.10370 2.09852 2.09188 2.09275 2.09377 2.09418 2.09523 2.09925 2.08749 2.09644 2.09748 2.08860 2.09710 2.08959 2.09705 2.09653 2.09054 2.09642 2.09623 -2.59334 -0.49316 1.55676 0.76777 2.86794 -1.36531 -1.20525 0.92927 2.95877 1.72333 -2.42533 -0.39583 2.96106 -0.17967 0.03804 -3.10268 2.88340 -0.25903 -0.17997 2.96078 -3.08616 0.03442 -0.02452 3.09607 2.05265 -1.09788 -1.01508 2.11758 -0.93416 -3.03129 1.16480 -3.00988 1.17617 -0.91093 1.20052 -0.89661 -2.98371 -2.59164 0.57106 -0.45272 2.70997 1.57458 -1.54590 -1.25734 1.88055 2.91653 -0.22876 0.82007 -2.32522 3.13345 -0.01921 -0.00451 3.12601 -3.13473 0.01748 0.00320 -3.12778 3.13330 0.00345 0.00075 -3.12910 -3.14074 0.01187 -0.00814 -3.13872 0.00198 3.13481 -3.12838 0.00445 0.00067 -3.13732 3.13163 -0.00636 0.00556 -3.13752 3.13533 -0.00775 0.00926 -3.13428 3.13976 -0.00379 0.00193 3.13766 -3.13090 0.00483 -0.00324 -3.13897 3.13474 -0.00099 -0.00443 3.13771 3.13866 -0.00239 -0.00303 3.13802 3.14052 -0.00162</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="202">0.00010 0.00008 -0.00001 -0.00003 -0.00003 -0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="202">0.00004 0.00001 -0.00003 0.00006 -0.00006 -0.00002 -0.00011 0.00003 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 -0.00008 0.00002 0.00001 -0.00002 0.00005 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00002 -0.00006 0.00002 0.00003 0.00000 -0.00001 -0.00010 0.00001 -0.00007 0.00013 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00010 -0.00005 -0.00008 -0.00039 -0.00034 -0.00037 -0.00106 -0.00095 -0.00093 -0.00076 -0.00065 -0.00063 0.00012 0.00037 -0.00019 0.00007 0.00006 -0.00018 0.00003 -0.00022 -0.00044 -0.00001 -0.00040 0.00003 -0.00065 -0.00068 -0.00068 -0.00072 0.00018 0.00017 0.00021 0.00014 0.00013 0.00016 0.00020 0.00018 0.00022 0.00043 0.00000 0.00039 -0.00004 0.00039 -0.00004 -0.00167 -0.00186 -0.00172 -0.00191 -0.00184 -0.00203 -0.00018 0.00007 0.00000 0.00025 0.00020 0.00029 0.00001 0.00011 0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00026 -0.00025 -0.00003 0.00002 -0.00012 -0.00008 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="202">0.00015 0.00013 0.00004 -0.00003 -0.00002 -0.00022 -0.00001 -0.00012 0.00004 0.00000 -0.00002 -0.00008 -0.00002 0.00000 0.00001 -0.00002 -0.00006 -0.00002 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00016 0.00010 -0.00005 -0.00006 -0.00002 0.00009 -0.00007 -0.00003 -0.00011 0.00003 0.00013 0.00006 0.00013 0.00002 -0.00004 -0.00010 -0.00005 0.00002 -0.00005 -0.00007 -0.00018 0.00013 0.00005 0.00012 0.00001 -0.00013 0.00012 0.00003 -0.00016 0.00013 0.00007 -0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00006 0.00005 0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00068 -0.00071 -0.00072 -0.00011 -0.00013 -0.00015 -0.00001 0.00007 0.00009 -0.00055 -0.00047 -0.00045 -0.00059 -0.00043 0.00000 0.00015 0.00086 0.00071 0.00054 0.00039 -0.00024 -0.00044 0.00009 -0.00012 0.00008 0.00058 -0.00022 0.00028 0.00040 0.00041 0.00039 0.00047 0.00048 0.00046 0.00030 0.00031 0.00029 -0.00025 -0.00006 -0.00021 -0.00001 -0.00026 -0.00006 0.00009 0.00004 0.00012 0.00007 -0.00014 -0.00019 -0.00006 0.00012 0.00000 0.00017 -0.00005 0.00005 -0.00010 0.00000 0.00023 0.00022 -0.00028 -0.00029 -0.00023 -0.00014 0.00027 0.00036 0.00011 0.00011 -0.00006 -0.00007 0.00010 0.00009 0.00000 -0.00001 0.00007 0.00004 0.00008 0.00005 -0.00006 -0.00005 -0.00015 -0.00015 -0.00012 -0.00003 -0.00011 -0.00002 0.00001 -0.00008 0.00002 -0.00007 0.00013 -0.00002 0.00017 0.00001 -0.00014 0.00002 -0.00015 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="202">0.00019 0.00014 0.00001 0.00003 -0.00008 -0.00025 -0.00012 -0.00009 0.00008 0.00001 -0.00002 -0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00008 -0.00004 0.00007 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00009 0.00017 -0.00013 -0.00004 -0.00001 0.00008 -0.00002 -0.00003 -0.00011 0.00004 0.00008 0.00003 0.00016 -0.00004 -0.00001 -0.00007 -0.00006 0.00001 -0.00015 -0.00006 -0.00025 0.00026 0.00003 0.00016 -0.00001 -0.00013 0.00014 0.00006 -0.00018 0.00012 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00078 -0.00076 -0.00080 -0.00049 -0.00048 -0.00052 -0.00107 -0.00088 -0.00084 -0.00131 -0.00112 -0.00108 -0.00047 -0.00006 -0.00019 0.00022 0.00092 0.00052 0.00057 0.00017 -0.00068 -0.00044 -0.00032 -0.00009 -0.00057 -0.00011 -0.00090 -0.00044 0.00058 0.00059 0.00060 0.00060 0.00061 0.00062 0.00049 0.00050 0.00051 0.00018 -0.00006 0.00018 -0.00005 0.00013 -0.00010 -0.00158 -0.00182 -0.00159 -0.00183 -0.00198 -0.00222 -0.00024 0.00019 0.00000 0.00042 0.00015 0.00035 -0.00009 0.00011 0.00023 0.00020 -0.00023 -0.00027 -0.00022 -0.00014 0.00024 0.00032 0.00011 0.00012 -0.00032 -0.00032 0.00007 0.00011 -0.00012 -0.00009 0.00005 0.00002 0.00009 0.00006 -0.00007 -0.00005 -0.00015 -0.00013 -0.00013 -0.00004 -0.00013 -0.00004 0.00004 -0.00006 0.00001 -0.00009 0.00012 -0.00002 0.00015 0.00001 -0.00011 0.00003 -0.00013 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="202">2.38856 2.37741 2.78777 2.80542 2.62082 2.74373 2.68742 2.75804 2.89826 2.08597 2.09632 2.88236 2.08228 2.09276 2.88584 2.09061 2.08479 2.68360 2.67660 2.66707 2.66813 2.66758 2.07212 2.67313 2.07476 2.66750 2.06705 2.66724 2.06889 2.67575 2.07086 2.67061 2.07080 2.67175 2.06993 2.67217 2.07003 2.07071 2.07037 2.07547 2.11942 2.06774 2.16914 2.03498 2.07650 1.90667 1.88861 1.93432 1.92828 1.93185 1.87356 1.94848 1.94654 1.92071 1.87450 1.88982 1.88135 1.97469 1.88111 1.85478 1.92625 1.92822 1.89571 2.15602 2.10521 2.02195 2.13525 2.14244 2.00530 2.09366 2.11134 2.07818 2.09321 2.08551 2.10443 2.10063 2.07867 2.10384 2.10566 2.08811 2.08936 2.08655 2.09271 2.10387 2.08808 2.09133 2.10372 2.09854 2.09187 2.09274 2.09376 2.09419 2.09523 2.09924 2.08747 2.09648 2.09748 2.08858 2.09712 2.08959 2.09704 2.09654 2.09054 2.09641 2.09623 -2.59412 -0.49393 1.55596 0.76727 2.86747 -1.36583 -1.20632 0.92839 2.95793 1.72202 -2.42645 -0.39691 2.96058 -0.17973 0.03785 -3.10246 2.88432 -0.25851 -0.17940 2.96095 -3.08684 0.03398 -0.02484 3.09598 2.05208 -1.09799 -1.01597 2.11714 -0.93358 -3.03070 1.16540 -3.00928 1.17678 -0.91030 1.20101 -0.89612 -2.98320 -2.59146 0.57100 -0.45254 2.70992 1.57472 -1.54600 -1.25892 1.87873 2.91494 -0.23059 0.81809 -2.32744 3.13321 -0.01902 -0.00451 3.12644 -3.13458 0.01783 0.00311 -3.12767 3.13353 0.00365 0.00051 -3.12937 -3.14096 0.01173 -0.00790 -3.13840 0.00209 3.13493 -3.12870 0.00413 0.00074 -3.13721 3.13151 -0.00644 0.00561 -3.13750 3.13542 -0.00769 0.00920 -3.13433 3.13961 -0.00392 0.00180 3.13762 -3.13104 0.00479 -0.00320 -3.13903 3.13475 -0.00108 -0.00431 3.13769 3.13881 -0.00238 -0.00314 3.13805 3.14040 -0.00160</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">0.000104 0.000014 0.007340 0.001777</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">-1.330824e-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="39">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 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">8 9 5 7 8 8 9 11 6 22 23 9 24 25 10 26 27 12 13 14 15 16 28 17 29 18 30 19 31 20 32 20 33 21 34 21 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.2639 1.258 1.4752 1.4845 1.3869 1.4521 1.4222 1.4595 1.5336 1.1038 1.1093 1.5253 1.1019 1.1074 1.5271 1.1063 1.1033 1.4201 1.4164 1.4114 1.4119 1.4116 1.0965 1.4146 1.0979 1.4116 1.0938 1.4114 1.0948 1.416 1.0959 1.4132 1.0958 1.4138 1.0954 1.414 1.0954 1.0958 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 5 7 8 8 9 3 3 3 6 6 22 5 5 5 9 9 24 3 3 3 10 10 26 1 1 3 2 2 4 7 7 12 4 4 14 10 10 16 10 10 17 11 11 18 11 11 19 12 12 20 13 13 20 14 14 21 15 15 21 16 16 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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="66">7 8 8 9 11 11 6 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 3 4 4 4 6 6 12 13 13 14 15 15 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 20 33 33 21 34 34 21 35 35 17 36 36 19 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">118.9209 121.4242 118.4799 124.2852 116.5965 118.9702 109.2453 108.211 110.8343 110.4804 110.6822 107.3455 111.6306 111.5305 110.0494 107.4049 108.282 107.7926 113.1501 107.7827 106.2854 110.3509 110.4776 108.6068 123.5318 120.627 115.8411 122.3375 122.7629 114.8881 119.9565 120.9716 119.0715 119.9341 119.4905 120.5734 120.3573 119.1 120.5397 120.6446 119.6418 119.7108 119.5505 119.9025 120.5436 119.6397 119.8244 120.5329 120.2366 119.8559 119.9056 119.9644 119.9876 120.0476 120.2782 119.6046 120.1172 120.1766 119.6682 120.1551 119.7249 120.1522 120.1221 119.779 120.1158 120.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 9 9 11 11 8 8 11 11 8 8 9 9 3 3 3 22 22 22 23 23 23 5 5 24 24 25 25 3 3 26 26 27 27 7 7 13 13 7 7 12 12 4 4 15 15 4 4 14 14 10 10 28 28 10 10 29 29 11 11 30 30 11 11 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">6 22 23 6 22 23 10 26 27 10 26 27 1 4 1 4 1 3 1 3 2 6 2 6 14 15 14 15 9 24 25 9 24 25 9 24 25 2 4 2 4 2 4 12 13 12 13 12 13 16 28 16 28 17 29 17 29 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 21 34 21 34 21 35 21 35 17 36 17 36 16 36 16 36 19 37 19 37 18 37 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-148.5875 -28.2563 89.196 43.9899 164.3211 -78.2266 -69.0559 53.2431 169.525 98.7396 -138.9614 -22.6795 169.656 -10.2944 2.1796 -177.7708 165.2067 -14.8415 -10.3116 169.6403 -176.824 1.9723 -1.4049 177.3915 117.6083 -62.9039 -58.1595 121.3282 -53.5233 -173.68 66.7382 -172.4536 67.3896 -52.1922 68.7845 -51.3722 -170.954 -148.4901 32.7193 -25.9392 155.2701 90.2171 -88.5736 -72.0404 107.7477 167.1049 -13.1069 46.9867 -133.2252 179.5337 -1.1005 -0.2585 179.1073 -179.6069 1.0016 0.1831 -179.2084 179.525 0.1979 0.0428 -179.2843 -179.9511 0.6804 -0.4666 -179.8352 0.1134 179.6116 -179.2433 0.255 0.0382 -179.7553 179.4293 -0.3641 0.3186 -179.7665 179.6413 -0.4438 0.5308 -179.5809 179.8948 -0.2169 0.1105 179.7746 -179.3875 0.2767 -0.1857 -179.85 179.6076 -0.0567 -0.2538 179.7775 179.8317 -0.137 -0.1735 179.7952 179.9387</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.209657"
                                 y3="0.656383"
                                 z3="1.589336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.478085"
                                 y3="-2.177326"
                                 z3="-1.266385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.85312"
                                 y3="-1.279429"
                                 z3="0.925414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.356515"
                                 y3="-0.689399"
                                 z3="0.083782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.990045"
                                 y3="-2.239116"
                                 z3="-0.203468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.357474"
                                 y3="-2.918519"
                                 z3="-0.430934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.127366"
                                 y3="-0.81344"
                                 z3="1.544686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.213004"
                                 y3="-0.346366"
                                 z3="0.900709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.492716"
                                 y3="-1.936337"
                                 z3="-0.607604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.989527"
                                 y3="-0.022118"
                                 z3="0.590431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.438284"
                                 y3="0.290636"
                                 z3="0.003426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.666218"
                                 y3="1.313827"
                                 z3="0.309887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.109009"
                                 y3="-0.61135"
                                 z3="-0.011993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.762265"
                                 y3="-0.119311"
                                 z3="0.22557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.135595"
                                 y3="1.626689"
                                 z3="-0.305001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.459659"
                                 y3="2.053682"
                                 z3="-0.569503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.90141"
                                 y3="0.134318"
                                 z3="-0.89043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.788324"
                                 y3="0.824016"
                                 z3="0.131548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.175552"
                                 y3="2.555286"
                                 z3="-0.387443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.577904"
                                 y3="1.465336"
                                 z3="-1.17084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.499458"
                                 y3="2.158219"
                                 z3="-0.172313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.764809"
                                 y3="-2.994149"
                                 z3="0.060437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.33983"
                                 y3="-1.726528"
                                 z3="-1.130305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.314526"
                                 y3="-3.584708"
                                 z3="-1.320725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.60993"
                                 y3="-3.588637"
                                 z3="0.423872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.659036"
                                 y3="-1.710219"
                                 z3="1.93533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.869604"
                                 y3="-0.189863"
                                 z3="2.440336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.791869"
                                 y3="1.770501"
                                 z3="0.783395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.370219"
                                 y3="-1.644839"
                                 z3="0.204788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.991226"
                                 y3="-1.161514"
                                 z3="0.445927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.103994"
                                 y3="1.941155"
                                 z3="-0.455278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.208017"
                                 y3="3.09139"
                                 z3="-0.785103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.773208"
                                 y3="-0.3231"
                                 z3="-1.355489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.819509"
                                 y3="0.513833"
                                 z3="0.296984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.950247"
                                 y3="3.595277"
                                 z3="-0.620334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.196274"
                                 y3="2.044349"
                                 z3="-1.854597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.304164"
                                 y3="2.887373"
                                 z3="-0.240712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.618529 0.000000 2.306004 4.087435 0.000000 2.322306 2.301043 2.437000 0.000000 3.610726 3.627883 1.487993 2.826744 0.000000 4.108925 2.396735 2.447822 2.496396 1.526151 0.000000 2.761168 5.565293 1.491424 3.779822 2.526281 3.809050 0.000000 1.216439 3.630331 1.416982 1.446602 2.499807 2.900020 2.471881 0.000000 3.632490 1.209554 2.878301 1.432278 2.533595 1.511512 4.358697 2.537849 0.000000 3.419496 6.163397 2.501455 4.426064 3.089221 4.542548 1.510005 3.233823 5.018966 0.000000 2.759648 2.775759 3.761450 1.461899 4.265664 3.849301 4.943645 2.482491 2.495369 5.468411 0.000000 3.215568 6.413785 3.223534 4.499602 3.961880 5.253978 2.518006 3.375682 5.357433 1.402848 5.215053 0.000000 4.777267 6.885898 3.453386 5.466920 3.523382 5.044602 2.528042 4.425273 5.787026 1.401196 6.609150 2.427253 0.000000 3.883630 2.847889 4.810139 2.476436 5.221312 4.456362 6.075330 3.620030 3.024337 6.762342 1.403685 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5778167 0.1923846 0.1612168</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="242">1.13241 0.85924 0.96688 0.84865 1.27413 1.07551 1.07383 0.40948 0.25659 0.32700 1.13244 0.85922 0.97336 0.83600 1.11124 1.26105 1.04120 0.24879 0.40245 0.30732 1.15928 0.83096 0.82485 0.72428 0.95364 1.03557 1.06091 0.12191 0.17863 0.23840 1.15924 0.83089 0.81943 0.77931 0.98962 0.99968 1.08478 0.21662 0.17129 0.32236 1.17430 0.81425 0.73041 0.64732 0.91442 0.86566 0.85691 0.09842 0.13262 0.14336 1.17420 0.81415 0.72290 0.65976 0.85765 0.89885 0.94603 0.04549 0.16411 0.21169 1.17429 0.81416 0.72530 0.74477 0.80507 0.93695 0.90468 0.09001 0.25557 0.15482 1.17442 0.81428 0.79186 0.13917 0.84888 0.85096 0.81842 0.11551 0.07010 0.12390 1.17451 0.81404 0.79445 0.24404 0.88383 0.84353 0.77265 0.06121 0.12430 0.13519 1.17436 0.81397 0.75783 0.35123 0.87081 0.90650 0.82639 -0.04842 -0.19584 0.05111 1.17437 0.81406 0.76280 0.31389 0.86319 0.87736 0.83664 -0.16877 -0.14960 0.18121 1.17436 0.81398 0.75336 0.55384 0.89139 0.90642 0.83122 0.20597 0.07623 0.17102 1.17436 0.81404 0.75319 0.52935 0.87490 0.92415 0.83174 0.11550 0.22205 0.17992 1.17436 0.81403 0.75630 0.52348 0.91059 0.95095 0.76711 0.04092 0.17851 0.22849 1.17436 0.81402 0.75658 0.52003 0.95268 0.90821 0.76784 0.17444 0.05299 0.22302 1.17439 0.81410 0.75552 0.51890 0.86779 0.93034 0.82317 0.04583 0.16651 0.14142 1.17439 0.81412 0.75582 0.51221 0.88327 0.91015 0.82820 0.18026 0.00702 0.17140 1.17438 0.81412 0.75562 0.51597 0.94069 0.91407 0.76945 0.14218 -0.03475 0.23389 1.17438 0.81413 0.75561 0.51379 0.91778 0.93595 0.77081 -0.04955 0.15069 0.23882 1.17439 0.81414 0.75603 0.52344 0.87533 0.91082 0.83360 0.11511 0.04061 0.19710 1.17439 0.81414 0.75606 0.52297 0.93085 0.92347 0.76641 0.06802 0.06078 0.22854 0.51111 0.26238 0.50937 0.25106 0.50264 0.25154 0.50230 0.24865 0.51167 0.25543 0.50025 0.23604 0.51239 0.20525 0.52067 0.24122 0.51531 0.22579 0.51644 0.23164 0.51897 0.24789 0.51943 0.24968 0.51865 0.25053 0.51887 0.25166 0.51905 0.24635 0.51936 0.24857</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2248 -1.3713 -0.4512</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5332</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.8032 -108.6822 -129.4414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.7291 7.9336 -8.6764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5058 8.6268 -12.1325 9.7291 7.9336 -8.6764</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">21.2834 12.4909 -1.4898 -13.0455 17.6838 -4.2563 -24.0730 -1.6145 -6.0065 -7.6976</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6129.3300 -1800.9463 -608.4029 68.5472 226.4273 -34.1064 -30.8362 -20.5035 10.4779 -1354.7937 -1256.7066 -445.5669 -101.4211 29.0572 -45.5564</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.331052"
                                 y3="0.653204"
                                 z3="1.610238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.636012"
                                 y3="-2.238912"
                                 z3="-1.286503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.83638"
                                 y3="-1.13371"
                                 z3="0.660735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.441672"
                                 y3="-0.696633"
                                 z3="0.022735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.920379"
                                 y3="-2.130117"
                                 z3="-0.423879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.407844"
                                 y3="-2.89144"
                                 z3="-0.514896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.067873"
                                 y3="-0.786392"
                                 z3="1.413518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.285662"
                                 y3="-0.334918"
                                 z3="0.823518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.592837"
                                 y3="-1.940581"
                                 z3="-0.649841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.084032"
                                 y3="-0.011348"
                                 z3="0.577561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.545721"
                                 y3="0.257747"
                                 z3="0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.830931"
                                 y3="1.341898"
                                 z3="0.229108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.282513"
                                 y3="-0.623217"
                                 z3="0.135601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.810112"
                                 y3="-0.116186"
                                 z3="0.503977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.33924"
                                 y3="1.547089"
                                 z3="-0.536534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.759801"
                                 y3="2.06328"
                                 z3="-0.551544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.215168"
                                 y3="0.098706"
                                 z3="-0.645415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.874879"
                                 y3="0.809888"
                                 z3="0.469336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.404994"
                                 y3="2.472161"
                                 z3="-0.560496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.954262"
                                 y3="1.443623"
                                 z3="-0.992239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.675587"
                                 y3="2.105811"
                                 z3="-0.059615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.747722"
                                 y3="-2.823185"
                                 z3="-0.192306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.159015"
                                 y3="-1.641587"
                                 z3="-1.390841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.427417"
                                 y3="-3.567972"
                                 z3="-1.384453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.556764"
                                 y3="-3.505199"
                                 z3="0.3948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.513701"
                                 y3="-1.728261"
                                 z3="1.785053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.741995"
                                 y3="-0.18555"
                                 z3="2.279536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.910226"
                                 y3="1.820556"
                                 z3="0.583416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.493782"
                                 y3="-1.664936"
                                 z3="0.410547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.960963"
                                 y3="-1.121856"
                                 z3="0.906876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.352667"
                                 y3="1.825105"
                                 z3="-0.921223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.559199"
                                 y3="3.109081"
                                 z3="-0.810291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.140896"
                                 y3="-0.384088"
                                 z3="-0.978213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.857557"
                                 y3="0.51932"
                                 z3="0.85628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.24346"
                                 y3="3.474908"
                                 z3="-0.970786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.676079"
                                 y3="2.006026"
                                 z3="-1.595062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.502918"
                                 y3="2.823688"
                                 z3="-0.081861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.697690 0.000000 2.336132 4.131673 0.000000 2.361293 2.349293 2.405744 0.000000 3.667504 3.661130 1.475219 2.798861 0.000000 4.133594 2.446611 2.453532 2.484960 1.533647 0.000000 2.804634 5.614843 1.484549 3.776141 2.549189 3.778781 0.000000 1.263873 3.688025 1.386919 1.452050 2.496652 2.888267 2.468006 0.000000 3.664393 1.257997 2.875717 1.422187 2.530462 1.525304 4.357797 2.541190 0.000000 3.629166 6.415269 2.513673 4.610796 3.189586 4.656350 1.527120 3.394117 5.205916 0.000000 2.766261 2.810338 3.716260 1.459540 4.230353 3.841041 4.936792 2.477170 2.482671 5.665638 0.000000 3.518515 6.708706 3.208296 4.738495 4.016402 5.381854 2.552391 3.588618 5.578256 1.420124 5.489627 0.000000 5.008870 7.245608 3.523095 5.725768 3.726622 5.250469 2.562094 4.628668 6.072240 1.416357 6.886153 2.444894 0.000000 3.730903 3.015011 4.759182 2.485562 5.224402 4.507279 5.985578 3.545659 3.094514 6.895333 1.411359 6.804778 8.116856 0.000000 3.072537 3.870960 4.324893 2.480463 4.915246 4.840588 5.354482 3.099818 3.568444 5.751679 1.411918 5.230581 7.000685 2.452063 0.000000 4.837013 7.743091 4.498528 5.916269 5.065885 6.474555 3.852884 4.899788 6.685155 2.456751 6.582126 1.411599 2.821818 7.947816 6.120864 0.000000 6.012986 8.216842 4.732723 6.737397 4.843753 6.369951 3.863686 5.710072 7.106873 2.459578 7.789351 2.827526 1.414569 9.100712 7.692772 2.446723 0.000000 4.687492 4.170213 6.035950 3.775708 6.559457 5.884126 7.186195 4.743094 4.425995 8.001900 2.439177 7.727888 9.274858 1.411575 2.825722 8.784697 10.176321 0.000000 4.179691 4.828315 5.699383 3.773069 6.317315 6.144364 6.668371 4.418758 4.771183 7.040628 2.440649 6.386527 8.316470 2.827855 1.411441 7.176459 8.941348 2.446276 0.000000 5.944089 8.441559 5.131464 6.820472 5.419120 6.911788 4.369425 5.823829 7.377979 2.842353 7.657788 2.451647 2.448488 9.026955 7.308457 1.415954 1.413208 9.957401 8.433354 0.000000 4.875804 4.953962 6.433909 4.280033 7.027845 6.587369 7.483930 5.099855 5.121035 8.068460 2.820513 7.550810 9.366603 2.450297 2.449111 8.449827 10.109336 1.413833 1.414037 9.697540 0.000000 4.433480 4.555850 2.100607 3.839362 1.103842 2.180640 2.613368 3.370166 3.485350 3.206999 5.288005 4.324216 3.372320 6.221107 5.993417 5.296702 4.556966 7.582601 7.397752 5.396984 8.097624 0.000000 4.061138 3.843165 2.137989 3.107203 1.109335 2.187341 3.069497 2.949214 2.865514 3.199684 4.389595 3.784272 3.622615 5.532577 4.809915 4.603754 4.476233 6.773320 6.200208 4.907270 7.061001 1.783042 0.000000 5.176465 2.579513 3.421346 3.354620 2.192415 1.101911 4.668222 3.917635 2.132196 5.369297 4.587113 6.109601 5.758957 5.188797 5.526109 7.066649 6.769747 6.510154 6.784399 7.364264 7.210684 2.589817 2.495549 0.000000 4.338266 2.958637 2.763246 2.968086 2.177851 1.107440 3.913874 3.210604 2.147731 5.049335 4.274474 5.915933 5.638404 4.699106 5.437850 7.108885 6.883704 6.105051 6.689831 7.535656 6.975287 2.473963 3.099267 1.785052 0.000000 3.714102 6.017871 2.104991 4.451404 2.753097 3.895918 1.106308 3.271450 4.778853 2.175110 5.720697 3.456511 2.659043 6.650605 6.298310 4.624741 4.067297 7.922400 7.627325 4.871399 8.353967 2.386530 3.453836 4.698987 3.810258 0.000000 2.334308 6.008318 2.083185 3.935746 3.429992 4.444379 1.103265 2.500739 4.773100 2.174425 4.875935 2.779052 3.352944 5.829521 5.252501 4.140506 4.549623 6.931865 6.451412 4.865940 7.204674 3.614852 3.991438 5.438009 4.456074 1.794436 0.000000 2.727710 6.375278 3.144330 4.229164 4.195505 5.364946 2.740456 3.086364 5.285691 2.175713 4.757894 1.096515 3.435158 6.039830 4.403071 2.183570 3.923957 6.860912 5.475828 3.448322 6.623277 4.710890 4.055669 6.194620 5.872417 3.795025 2.632411 0.000000 5.485623 7.351422 3.704239 6.026411 3.698902 5.136799 2.768181 4.978211 6.184443 2.179368 7.308858 3.440791 1.097911 8.447604 7.609485 3.919686 2.178506 9.690203 8.969346 3.441364 9.925569 3.040694 3.790279 5.573309 5.375391 2.411223 3.640609 4.342039 0.000000 4.101441 2.795393 4.803669 2.703581 5.158973 4.216340 6.059380 3.759529 2.949865 7.139582 2.174309 7.256671 8.294480 1.093826 3.440449 8.478343 9.386201 2.181357 3.921638 9.469402 3.444217 6.057377 5.635939 4.870279 4.187018 6.562027 5.940085 6.575202 8.486696 0.000000 2.970748 4.277457 4.006133 2.694093 4.588885 4.827379 4.896021 2.974612 3.783083 5.030230 2.174783 4.365689 6.234293 3.440762 1.094808 5.131347 6.796542 3.920497 2.181938 6.318855 3.444265 5.634743 4.306627 5.491443 5.547748 5.907549 4.885133 3.593109 6.937937 4.339324 0.000000 5.198494 8.198076 5.251564 6.339251 5.878935 7.199370 4.726953 5.414186 7.215837 3.448042 6.786578 2.175698 3.917644 8.150852 6.107891 1.095852 3.439734 8.835010 6.997717 2.180151 8.329572 6.233388 5.354135 7.797807 7.883025 5.588268 4.868660 2.514324 5.015488 8.797859 5.078122 0.000000 7.047139 8.976054 5.602319 7.654732 5.532604 7.027622 4.740437 6.674526 7.895640 3.450187 8.765117 3.923331 2.179760 10.064354 8.708458 3.441115 1.095818 11.174448 9.972797 2.179180 11.137313 5.085943 5.154678 7.310601 7.515660 4.753839 5.477470 5.019733 2.506433 10.302691 7.812635 4.346906 0.000000 5.579304 4.751601 6.897792 4.655467 7.389095 6.573642 8.051573 5.637092 5.148528 8.961657 3.430587 8.749845 10.229652 2.172560 3.921070 9.841715 11.182005 1.095359 3.440335 11.007579 2.180107 8.373299 7.677978 7.156343 6.671440 8.717350 7.763742 7.880743 10.588667 2.508602 5.015837 9.907553 12.171458 0.000000 4.806852 5.754686 6.367599 4.651374 7.003782 6.984193 7.214835 5.146151 5.670545 7.388404 3.432272 6.548871 8.640543 3.923262 2.173172 7.156405 9.113342 3.440612 1.095415 8.445664 2.180745 8.073656 6.762896 7.596274 7.602964 8.234836 6.987011 5.631421 9.391006 5.017038 2.509862 6.814379 10.146825 4.348238 0.000000 6.941880 9.338393 6.194292 7.783574 6.410619 7.884545 5.465190 6.846306 8.325040 3.938121 8.555729 3.444348 3.442403 9.944726 8.097928 2.182734 2.179940 10.817357 9.151694 1.095771 10.465398 6.381300 5.809531 8.268402 8.554617 5.947328 5.940752 4.354517 4.346982 10.436280 7.063290 2.512723 2.511813 11.884617 9.061210 0.000000 5.858532 5.941399 7.509937 5.375623 8.118860 7.668767 8.519725 6.165733 6.189474 9.066861 3.916103 8.470268 10.377046 3.442624 3.441699 9.305740 11.073414 2.180285 2.180355 10.587067 1.095590 9.190819 8.126097 8.265033 8.046518 9.405944 8.192709 7.510231 10.969240 4.350005 4.350434 9.095824 12.110809 2.513163 2.513847 11.310541 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5977132 0.1765918 0.1504984</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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 12561 NPrTT= 64750 LenC2= 10999 LenP2D= 35292.</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= 242 RedAO= T EigKep= 8.83D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37.</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">-915.760355833399</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.530283993241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.230071840158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.063293428423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.533009435182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.169628757742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106335329319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.176061213864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006432456122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181212588915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005151375051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181708233366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000495644451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181734172310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025938944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181739635935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005463624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181726906013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012729922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181726966619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181727310848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000344229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181727500389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181727534624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181727536779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181727536902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.181727536870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-916.181727537</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">9.123799462703e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.329292121090e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.903214839575e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.26872456e+00 -5.39503190e-01 -1.77529790e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 7 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000498653 0.054497192 0.035948265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056962032 -0.018374655 -0.040696875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003114536 0.003136438 -0.012529361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006076993 -0.002112873 -0.000330446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090056 -0.000242270 0.004294180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005345382 -0.014672864 0.000341515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423649 -0.001838609 0.019854587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005248906 -0.056452306 -0.022551622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045262421 0.018617756 0.032147364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003629162 -0.007596970 0.008674684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011264517 -0.009680108 0.000677543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008166930 0.007745286 0.003002992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002180574 -0.003517447 -0.000324010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001316229 -0.006532746 0.001621092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005217115 -0.000999222 -0.000890361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002813499 0.009502532 -0.002535941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008920088 -0.004778003 -0.005197861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009553465 -0.002945023 0.001662450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002459694 0.009738638 -0.002070949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314514 0.005618273 -0.006944653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007468954 0.006588641 -0.000624168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004032717 0.004177978 0.000027078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001418477 -0.000791714 0.002617280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002360545 0.005984798 0.002477819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001615026 0.004647158 -0.001154028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002140178 0.002486319 -0.004369885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972266 -0.005818057 -0.009884266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064373 -0.000173212 0.001323382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911992 -0.005975682 0.002164559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000204723 -0.001478922 0.000953394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002568375 -0.000081736 -0.001021748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000768484 0.004301686 -0.000799198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004014823 -0.001806468 -0.002212551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003858523 -0.001200208 0.000637074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932516 0.004061195 -0.000896652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000726 0.002500209 -0.003014301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003826975 0.003464995 -0.000376382</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056962032</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013185043</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">-916.194653042423</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194676425173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023382751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194675630421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000794753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194676590084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000959664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194676597789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194676605345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194676605672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194676605669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-916.194676606</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.116360496097e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.279856214959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.878925584198e+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=439654458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197220 IEndB=      197220 NGot=   939524096 MDV=   507043971</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043971 LenY=   506984966</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=  29403 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.116360496097D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3570.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T14:46:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.223712 -0.173065 -0.128423 -0.373216 -0.377695 -0.494842 -0.605606 0.252494 0.152239 0.492063 0.494854 -0.377799 -0.419199 -0.344756 -0.344160 -0.237963 -0.236848 -0.225607 -0.222397 -0.240574 -0.245636 0.226506 0.239570 0.245817 0.249049 0.232904 0.263705 0.282356 0.238113 0.258903 0.251924 0.233139 0.230897 0.230825 0.229470 0.234598 0.232074</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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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  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="242">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  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|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">1.13251 0.85916 0.97091 0.86761 1.28580 1.04229 1.05557 0.42646 0.28916 0.32909 1.13254 0.85914 0.97721 0.85739 1.09341 1.25094 1.02846 0.26601 0.41058 0.32827 1.15917 0.83110 0.81851 0.68876 0.96288 1.06438 1.05816 0.11191 0.21154 0.21935 1.15924 0.83090 0.81813 0.78348 0.98753 1.00046 1.08784 0.20694 0.16564 0.32573 1.17429 0.81427 0.73205 0.64049 0.92096 0.85608 0.86775 0.10154 0.12912 0.14511 1.17421 0.81415 0.72442 0.65592 0.85025 0.89903 0.95097 0.03346 0.15641 0.22771 1.17428 0.81415 0.72767 0.73563 0.81091 0.94729 0.89362 0.07429 0.25451 0.15439 1.17446 0.81435 0.79049 0.14264 0.84159 0.84120 0.81721 0.12561 0.07852 0.12009 1.17458 0.81408 0.79287 0.26496 0.87768 0.83162 0.75780 0.06182 0.13818 0.14124 1.17441 0.81401 0.75740 0.37593 0.87726 0.89796 0.80477 -0.10835 -0.20619 0.10239 1.17437 0.81405 0.76245 0.32726 0.85061 0.86963 0.84831 -0.14808 -0.12261 0.11663 1.17439 0.81402 0.75285 0.56893 0.90539 0.90032 0.80520 0.19508 0.07922 0.18082 1.17440 0.81407 0.75239 0.54875 0.88522 0.91589 0.80945 0.09334 0.22059 0.20651 1.17439 0.81403 0.75682 0.53137 0.89941 0.92947 0.78371 0.04413 0.17400 0.22216 1.17439 0.81402 0.75595 0.53196 0.93174 0.89374 0.78702 0.17136 0.06172 0.22165 1.17442 0.81413 0.75574 0.52728 0.87788 0.92438 0.80035 0.01613 0.16148 0.17575 1.17442 0.81416 0.75576 0.52277 0.89714 0.90247 0.80357 0.16242 0.01358 0.18173 1.17441 0.81415 0.75578 0.52582 0.92324 0.89499 0.78789 0.14123 -0.01318 0.21436 1.17441 0.81416 0.75587 0.52224 0.89931 0.91736 0.78933 -0.02962 0.15320 0.21796 1.17443 0.81417 0.75599 0.53510 0.88901 0.90262 0.80873 0.10527 0.04014 0.21184 1.17442 0.81417 0.75621 0.53515 0.91554 0.90522 0.78033 0.08612 0.07628 0.19531 0.51433 0.25325 0.51134 0.24349 0.50622 0.24231 0.50577 0.24589 0.51466 0.25994 0.50496 0.22279 0.51237 0.21731 0.51634 0.25544 0.51414 0.24010 0.51439 0.24721 0.51570 0.25533 0.51593 0.25663 0.51568 0.25726 0.51579 0.25819 0.51564 0.25337 0.51580 0.25569</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.258560 -0.203954 -0.125749 -0.365893 -0.381657 -0.486538 -0.586746 0.253839 0.145167 0.510412 0.507362 -0.376230 -0.420598 -0.329481 -0.343551 -0.227540 -0.228022 -0.218698 -0.214229 -0.237310 -0.238742 0.232417 0.245166 0.251468 0.248331 0.225397 0.272244 0.270323 0.228227 0.245760 0.238403 0.228968 0.227440 0.227061 0.226018 0.230989 0.228506</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.42376783e+00 -5.23073319e-01 -1.83623222e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.6189 -1.3295 -0.4667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8835</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.7272 -109.7644 -129.3871</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.4029 9.4170 -10.8098</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.8991 7.8618 -11.7609 11.4029 9.4170 -10.8098</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.4026 15.0092 -2.0333 -18.4333 32.1012 8.4148 -17.2700 -2.8150 -6.7829 -10.5363</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6654.9734 -1767.7704 -597.0166 134.2569 306.7741 5.3337 -66.4605 -41.8740 -15.6291 -1445.9577 -1381.0724 -424.2932 -130.1586 23.0272 -27.9377</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">-916.1946766</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.269E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.708E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8988562,5.845055,-8.7439112,8.4777825,7.0013136,-8.0367914</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4237678 -0.5230733 -0.1836232</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.33105162"
                        y3="0.65320401"
                        z3="1.61023823">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002866 0.000101189 0.000038490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000044678 -0.000033172 -0.000061249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023016 0.000050652 -0.000018869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013855 0.000025387 0.000018269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038007 -0.000025776 -0.000009520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000030226 0.000014812 -0.000018433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032892 -0.000016770 0.000013726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000030168 -0.000156713 -0.000054290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000066581 0.000044441 0.000094096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028860 0.000039433 0.000000070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009525 -0.000012873 -0.000022871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003157 -0.000020545 0.000035382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006096 -0.000010381 -0.000021586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013209 -0.000004892 0.000005629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012250 -0.000000430 0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005819 0.000009311 -0.000010667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000961 -0.000007208 0.000002987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004616 0.000007295 -0.000002163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001496 0.000001871 0.000002408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002283 0.000010598 0.000006921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008147 -0.000008350 -0.000000397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005263 0.000005993 0.000005176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007977 0.000007344 0.000010131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001327 0.000007187 -0.000000613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003685 -0.000004210 -0.000004012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012535 -0.000008553 0.000007193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000024224 -0.000014774 -0.000030356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009469 -0.000003121 -0.000006419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001179 0.000001343 0.000006565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002194 -0.000003621 0.000001187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002617 0.000000455 0.000004967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000363 0.000001563 0.000002542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001859 0.000004150 0.000002920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000233 -0.000005526 -0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001226 -0.000000711 -0.000000066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000474 0.000005267 0.000002345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000002551 -0.000000665 -0.000000097</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.63601227"
                        y3="-2.23891206"
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                  <atom elementType="N"
                        id="a3"
                        x3="-0.83638033"
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                        z3="0.66073529"/>
                  <atom elementType="N"
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                        x3="1.44167197"
                        y3="-0.6966331"
                        z3="0.02273499"/>
                  <atom elementType="C"
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                        x3="-0.92037881"
                        y3="-2.13011656"
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                        x3="0.40784392"
                        y3="-2.89144015"
                        z3="-0.51489619"/>
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                        z3="-0.64984061"/>
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                        x3="-3.08403183"
                        y3="-0.0113479"
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                        x3="2.54572105"
                        y3="0.25774652"
                        z3="0.00056361"/>
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                        z3="0.22910844"/>
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                        x3="3.81011169"
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                  <atom elementType="H"
                        id="a32"
                        x3="-3.55919871"
                        y3="3.10908064"
                        z3="-0.81029103"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.14089626"
                        y3="-0.3840884"
                        z3="-0.97821337"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.85755656"
                        y3="0.51931973"
                        z3="0.85627979"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2434602"
                        y3="3.47490826"
                        z3="-0.97078621"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.67607933"
                        y3="2.00602615"
                        z3="-1.59506199"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.502918"
                        y3="2.82368759"
                        z3="-0.08186125"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000255219</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Feb-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">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.33105"
                        y3="0.6532"
                        z3="1.61024"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.63601"
                        y3="-2.23891"
                        z3="-1.2865"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.83638"
                        y3="-1.13371"
                        z3="0.66074"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.44167"
                        y3="-0.69663"
                        z3="0.02274"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.92038"
                        y3="-2.13012"
                        z3="-0.42388"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.40784"
                        y3="-2.89144"
                        z3="-0.5149"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.06787"
                        y3="-0.78639"
                        z3="1.41352"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.28566"
                        y3="-0.33492"
                        z3="0.82352"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.59284"
                        y3="-1.94058"
                        z3="-0.64984"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.08403"
                        y3="-0.01135"
                        z3="0.57756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.54572"
                        y3="0.25775"
                        z3="0.00056"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83093"
                        y3="1.3419"
                        z3="0.22911"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.28251"
                        y3="-0.62322"
                        z3="0.1356"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.81011"
                        y3="-0.11619"
                        z3="0.50398"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.33924"
                        y3="1.54709"
                        z3="-0.53653"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7598"
                        y3="2.06328"
                        z3="-0.55154"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.21517"
                        y3="0.09871"
                        z3="-0.64542"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.87488"
                        y3="0.80989"
                        z3="0.46934"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.40499"
                        y3="2.47216"
                        z3="-0.5605"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.95426"
                        y3="1.44362"
                        z3="-0.99224"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.67559"
                        y3="2.10581"
                        z3="-0.05962"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.74772"
                        y3="-2.82319"
                        z3="-0.19231"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.15902"
                        y3="-1.64159"
                        z3="-1.39084"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.42742"
                        y3="-3.56797"
                        z3="-1.38445"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.55676"
                        y3="-3.5052"
                        z3="0.3948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5137"
                        y3="-1.72826"
                        z3="1.78505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7420"
                        y3="-0.18555"
                        z3="2.27954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.91023"
                        y3="1.82056"
                        z3="0.58342"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.49378"
                        y3="-1.66494"
                        z3="0.41055"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.96096"
                        y3="-1.12186"
                        z3="0.90688"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.35267"
                        y3="1.82511"
                        z3="-0.92122"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.5592"
                        y3="3.10908"
                        z3="-0.81029"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.1409"
                        y3="-0.38409"
                        z3="-0.97821"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.85756"
                        y3="0.51932"
                        z3="0.85628"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.24346"
                        y3="3.47491"
                        z3="-0.97079"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.67608"
                        y3="2.00603"
                        z3="-1.59506"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.50292"
                        y3="2.82369"
                        z3="-0.08186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C17H16N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.1940999999998</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/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;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-5286.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=000255219-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000255219</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000205 0.000037 0.022330 0.006506</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.018655e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1573.0998944721</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.331052"
                                 y3="0.653204"
                                 z3="1.610238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.636012"
                                 y3="-2.238912"
                                 z3="-1.286503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.83638"
                                 y3="-1.13371"
                                 z3="0.660735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.441672"
                                 y3="-0.696633"
                                 z3="0.022735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.920379"
                                 y3="-2.130117"
                                 z3="-0.423879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.407844"
                                 y3="-2.89144"
                                 z3="-0.514896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.067873"
                                 y3="-0.786392"
                                 z3="1.413518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.285662"
                                 y3="-0.334918"
                                 z3="0.823518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.592837"
                                 y3="-1.940581"
                                 z3="-0.649841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.084032"
                                 y3="-0.011348"
                                 z3="0.577561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.545721"
                                 y3="0.257747"
                                 z3="0.000564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.830931"
                                 y3="1.341898"
                                 z3="0.229108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.282513"
                                 y3="-0.623217"
                                 z3="0.135601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.810112"
                                 y3="-0.116186"
                                 z3="0.503977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.33924"
                                 y3="1.547089"
                                 z3="-0.536534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.759801"
                                 y3="2.06328"
                                 z3="-0.551544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.215168"
                                 y3="0.098706"
                                 z3="-0.645415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.874879"
                                 y3="0.809888"
                                 z3="0.469336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.404994"
                                 y3="2.472161"
                                 z3="-0.560496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.954262"
                                 y3="1.443623"
                                 z3="-0.992239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.675587"
                                 y3="2.105811"
                                 z3="-0.059615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.747722"
                                 y3="-2.823185"
                                 z3="-0.192306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.159015"
                                 y3="-1.641587"
                                 z3="-1.390841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.427417"
                                 y3="-3.567972"
                                 z3="-1.384453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.556764"
                                 y3="-3.505199"
                                 z3="0.3948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.513701"
                                 y3="-1.728261"
                                 z3="1.785053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.741995"
                                 y3="-0.18555"
                                 z3="2.279536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.910226"
                                 y3="1.820556"
                                 z3="0.583416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.493782"
                                 y3="-1.664936"
                                 z3="0.410547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.960963"
                                 y3="-1.121856"
                                 z3="0.906876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.352667"
                                 y3="1.825105"
                                 z3="-0.921223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.559199"
                                 y3="3.109081"
                                 z3="-0.810291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.140896"
                                 y3="-0.384088"
                                 z3="-0.978213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.857557"
                                 y3="0.51932"
                                 z3="0.85628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.24346"
                                 y3="3.474908"
                                 z3="-0.970786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.676079"
                                 y3="2.006026"
                                 z3="-1.595062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.502918"
                                 y3="2.823688"
                                 z3="-0.081861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.697689 0.000000 2.336133 4.131672 0.000000 2.361293 2.349293 2.405743 0.000000 3.667504 3.661130 1.475219 2.798861 0.000000 4.133593 2.446610 2.453531 2.484960 1.533647 0.000000 2.804635 5.614843 1.484549 3.776141 2.549189 3.778781 0.000000 1.263873 3.688025 1.386919 1.452050 2.496652 2.888267 2.468006 0.000000 3.664393 1.257996 2.875717 1.422187 2.530462 1.525304 4.357798 2.541190 0.000000 3.629167 6.415269 2.513673 4.610796 3.189586 4.656349 1.527120 3.394117 5.205916 0.000000 2.766260 2.810338 3.716260 1.459540 4.230354 3.841041 4.936792 2.477170 2.482672 5.665638 0.000000 3.518516 6.708706 3.208297 4.738495 4.016403 5.381854 2.552392 3.588619 5.578256 1.420125 5.489627 0.000000 5.008871 7.245608 3.523095 5.725768 3.726622 5.250470 2.562095 4.628668 6.072240 1.416358 6.886154 2.444895 0.000000 3.730902 3.015012 4.759182 2.485562 5.224402 4.507279 5.985578 3.545659 3.094515 6.895334 1.411359 6.804779 8.116857 0.000000 3.072536 3.870960 4.324893 2.480463 4.915247 4.840589 5.354482 3.099818 3.568445 5.751679 1.411918 5.230581 7.000686 2.452063 0.000000 4.837013 7.743090 4.498528 5.916269 5.065885 6.474555 3.852885 4.899788 6.685155 2.456751 6.582126 1.411598 2.821819 7.947816 6.120864 0.000000 6.012986 8.216841 4.732722 6.737396 4.843753 6.369951 3.863686 5.710072 7.106873 2.459578 7.789350 2.827526 1.414569 9.100712 7.692772 2.446723 0.000000 4.687491 4.170213 6.035949 3.775708 6.559457 5.884126 7.186195 4.743094 4.425996 8.001900 2.439177 7.727888 9.274858 1.411574 2.825722 8.784696 10.176320 0.000000 4.179690 4.828315 5.699383 3.773069 6.317316 6.144364 6.668371 4.418758 4.771183 7.040628 2.440649 6.386527 8.316470 2.827855 1.411440 7.176458 8.941347 2.446276 0.000000 5.944089 8.441559 5.131464 6.820472 5.419120 6.911788 4.369425 5.823829 7.377979 2.842353 7.657787 2.451647 2.448489 9.026955 7.308457 1.415953 1.413209 9.957401 8.433354 0.000000 4.875804 4.953962 6.433909 4.280033 7.027845 6.587369 7.483930 5.099855 5.121035 8.068460 2.820513 7.550810 9.366603 2.450297 2.449110 8.449827 10.109336 1.413833 1.414037 9.697539 0.000000 4.433480 4.555850 2.100607 3.839362 1.103841 2.180639 2.613368 3.370166 3.485350 3.207000 5.288005 4.324216 3.372321 6.221107 5.993417 5.296702 4.556966 7.582601 7.397752 5.396985 8.097624 0.000000 4.061138 3.843165 2.137989 3.107203 1.109335 2.187341 3.069497 2.949214 2.865514 3.199684 4.389595 3.784273 3.622615 5.532577 4.809915 4.603754 4.476232 6.773320 6.200208 4.907271 7.061001 1.783041 0.000000 5.176465 2.579513 3.421346 3.354621 2.192415 1.101911 4.668222 3.917636 2.132196 5.369297 4.587113 6.109602 5.758957 5.188798 5.526109 7.066649 6.769747 6.510154 6.784400 7.364264 7.210684 2.589817 2.495549 0.000000 4.338266 2.958637 2.763247 2.968087 2.177852 1.107440 3.913875 3.210604 2.147732 5.049336 4.274475 5.915934 5.638405 4.699107 5.437850 7.108886 6.883704 6.105051 6.689831 7.535657 6.975287 2.473963 3.099268 1.785052 0.000000 3.714102 6.017870 2.104991 4.451404 2.753097 3.895918 1.106308 3.271450 4.778854 2.175110 5.720697 3.456512 2.659043 6.650605 6.298311 4.624741 4.067297 7.922400 7.627326 4.871400 8.353967 2.386531 3.453837 4.698987 3.810258 0.000000 2.334308 6.008317 2.083186 3.935745 3.429992 4.444378 1.103265 2.500738 4.773100 2.174426 4.875934 2.779053 3.352945 5.829521 5.252501 4.140506 4.549623 6.931864 6.451411 4.865940 7.204674 3.614852 3.991438 5.438009 4.456074 1.794436 0.000000 2.727710 6.375277 3.144330 4.229163 4.195504 5.364946 2.740456 3.086364 5.285691 2.175713 4.757894 1.096515 3.435158 6.039830 4.403071 2.183570 3.923957 6.860912 5.475828 3.448322 6.623277 4.710890 4.055668 6.194620 5.872417 3.795025 2.632411 0.000000 5.485623 7.351421 3.704239 6.026410 3.698901 5.136798 2.768181 4.978210 6.184443 2.179367 7.308858 3.440791 1.097911 8.447604 7.609485 3.919686 2.178506 9.690202 8.969345 3.441364 9.925569 3.040694 3.790279 5.573309 5.375391 2.411223 3.640609 4.342039 0.000000 4.101440 2.795393 4.803668 2.703580 5.158973 4.216339 6.059380 3.759529 2.949864 7.139582 2.174308 7.256671 8.294480 1.093826 3.440448 8.478342 9.386200 2.181357 3.921637 9.469401 3.444216 6.057376 5.635938 4.870279 4.187018 6.562027 5.940084 6.575202 8.486695 0.000000 2.970748 4.277457 4.006133 2.694094 4.588886 4.827379 4.896021 2.974613 3.783084 5.030230 2.174783 4.365689 6.234293 3.440762 1.094808 5.131347 6.796542 3.920497 2.181938 6.318855 3.444265 5.634743 4.306628 5.491443 5.547749 5.907550 4.885133 3.593109 6.937937 4.339324 0.000000 5.198495 8.198076 5.251565 6.339251 5.878935 7.199371 4.726954 5.414187 7.215837 3.448042 6.786578 2.175698 3.917645 8.150852 6.107892 1.095852 3.439735 8.835010 6.997717 2.180150 8.329572 6.233389 5.354136 7.797808 7.883026 5.588269 4.868660 2.514325 5.015489 8.797859 5.078122 0.000000 7.047139 8.976053 5.602319 7.654732 5.532603 7.027622 4.740437 6.674526 7.895640 3.450186 8.765117 3.923330 2.179760 10.064354 8.708457 3.441115 1.095818 11.174447 9.972796 2.179180 11.137312 5.085944 5.154678 7.310601 7.515660 4.753839 5.477470 5.019732 2.506434 10.302690 7.812635 4.346905 0.000000 5.579304 4.751601 6.897792 4.655468 7.389096 6.573643 8.051574 5.637092 5.148529 8.961658 3.430587 8.749846 10.229652 2.172560 3.921071 9.841715 11.182005 1.095359 3.440335 11.007579 2.180108 8.373299 7.677979 7.156344 6.671441 8.717351 7.763742 7.880744 10.588667 2.508603 5.015837 9.907553 12.171458 0.000000 4.806851 5.754686 6.367599 4.651374 7.003782 6.984192 7.214835 5.146151 5.670545 7.388404 3.432271 6.548870 8.640543 3.923261 2.173172 7.156404 9.113342 3.440612 1.095414 8.445663 2.180745 8.073655 6.762895 7.596274 7.602964 8.234836 6.987010 5.631421 9.391006 5.017037 2.509861 6.814379 10.146824 4.348238 0.000000 6.941880 9.338392 6.194292 7.783573 6.410619 7.884545 5.465190 6.846306 8.325040 3.938121 8.555729 3.444347 3.442403 9.944726 8.097928 2.182734 2.179940 10.817356 9.151694 1.095770 10.465397 6.381300 5.809531 8.268402 8.554618 5.947328 5.940752 4.354517 4.346982 10.436279 7.063290 2.512723 2.511813 11.884617 9.061209 0.000000 5.858532 5.941400 7.509937 5.375623 8.118861 7.668767 8.519725 6.165733 6.189474 9.066861 3.916103 8.470268 10.377047 3.442624 3.441699 9.305739 11.073414 2.180285 2.180355 10.587067 1.095591 9.190819 8.126098 8.265033 8.046518 9.405944 8.192709 7.510231 10.969240 4.350005 4.350434 9.095825 12.110808 2.513163 2.513847 11.310540 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.357593"
                                 y3="-0.71812"
                                 z3="1.583907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.562739"
                                 y3="2.280653"
                                 z3="-1.281923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.86259"
                                 y3="1.055587"
                                 z3="0.676916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.419369"
                                 y3="0.686486"
                                 z3="0.010561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.981496"
                                 y3="2.068438"
                                 z3="-0.389041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.326602"
                                 y3="2.864005"
                                 z3="-0.478619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.077901"
                                 y3="0.664649"
                                 z3="1.434593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.280328"
                                 y3="0.282193"
                                 z3="0.815286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.533363"
                                 y3="1.945392"
                                 z3="-0.641188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.082545"
                                 y3="-0.120648"
                                 z3="0.594298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.546377"
                                 y3="-0.239632"
                                 z3="-0.038583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.799454"
                                 y3="-1.460878"
                                 z3="0.219604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.299924"
                                 y3="0.468898"
                                 z3="0.174186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.805895"
                                 y3="0.15673"
                                 z3="0.45986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.366671"
                                 y3="-1.524104"
                                 z3="-0.596569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.717637"
                                 y3="-2.191337"
                                 z3="-0.565239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.22188"
                                 y3="-0.262189"
                                 z3="-0.610996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.892817"
                                 y3="-0.741853"
                                 z3="0.399108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.454657"
                                 y3="-2.421848"
                                 z3="-0.646635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.931176"
                                 y3="-1.593929"
                                 z3="-0.983985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.720538"
                                 y3="-2.032868"
                                 z3="-0.150915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.823448"
                                 y3="2.736574"
                                 z3="-0.137691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.217211"
                                 y3="1.591136"
                                 z3="-1.362306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.321178"
                                 y3="3.555937"
                                 z3="-1.336179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.468995"
                                 y3="3.465252"
                                 z3="0.44043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.543278"
                                 y3="1.5885"
                                 z3="1.82682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.729049"
                                 y3="0.057018"
                                 z3="2.286814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.863878"
                                 y3="-1.922642"
                                 z3="0.556972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.534209"
                                 y3="1.500072"
                                 z3="0.46948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.935713"
                                 y3="1.158628"
                                 z3="0.879147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.383637"
                                 y3="-1.819769"
                                 z3="-0.977137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.493759"
                                 y3="-3.22714"
                                 z3="-0.844313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.162374"
                                 y3="0.203207"
                                 z3="-0.92674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.871669"
                                 y3="-0.433778"
                                 z3="0.782189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.314018"
                                 y3="-3.420961"
                                 z3="-1.073163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.644607"
                                 y3="-2.163452"
                                 z3="-1.590098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.565087"
                                 y3="-2.729466"
                                 z3="-0.19342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C17H16N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.1940999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16N2O2/c20-16-11-12-18(13-14-7-3-1-4-8-14)17(21)19(16)15-9-5-2-6-10-15/h1-10H,11-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;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">0.5977131 0.1765918 0.1504984</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= 12561 NPrTT= 64750 LenC2= 10999 LenP2D= 35292.</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= 242 RedAO= T EigKep= 8.83D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37.</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">-915.774532219518</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-915.423115128970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.351417090548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.056166674742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633051545772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.183377500385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127210825643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.187226427024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003848926639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.193800118303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006573691278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194547829775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000747711472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194589046160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041216385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194597755532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008709371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680078750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082323218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194679317944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000760806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680689142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001371198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680835160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680917363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680925019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680925114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680925129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-916.194680925142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-916.194680925</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.116360673144e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.279856317320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.878925674609e+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=439654858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197620 IEndB=      197620 NGot=   939524096 MDV=   507043571</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043571 LenY=   506984566</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=  29403 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523480 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=439468274.</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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.02D+02 6.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 1.34D+02 2.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.30D-01 4.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.72D-04 7.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.18D-08 1.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 3.67D-12 1.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.32D-15 2.45D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 540 with 114 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 193.60 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">252.330 14.309 202.455 -18.669 11.704 126.001</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">420.226 29.244 411.958 -43.509 20.903 241.427</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">PT3344.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-13T15:00:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.75297 -18.74319 -14.05870 -14.04655 -10.03789 -10.01997 -9.95985 -9.94894 -9.94738 -9.92842 -9.92398 -9.91597 -9.91552 -9.91455 -9.91377 -9.91030 -9.90860 -9.90732 -9.90678 -9.90631 -9.90596 -0.98168 -0.96062 -0.88247 -0.86061 -0.78571 -0.77278 -0.73458 -0.70334 -0.68219 -0.68045 -0.67711 -0.64118 -0.62498 -0.58341 -0.55853 -0.55347 -0.54805 -0.53457 -0.49705 -0.49386 -0.47162 -0.46254 -0.45107 -0.43159 -0.42218 -0.41749 -0.41655 -0.40241 -0.39557 -0.38802 -0.38340 -0.38084 -0.37600 -0.37368 -0.36504 -0.36149 -0.35455 -0.34566 -0.32929 -0.32354 -0.32078 -0.31634 -0.31382 -0.30681 -0.30548 -0.25205 -0.23936 -0.23498 -0.23143 -0.22206 -0.21887 -0.21699 -0.20750</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.06249 -0.05096 -0.04651 -0.04058 -0.03499 0.00364 0.06431 0.07352 0.07913 0.08783 0.08952 0.09244 0.09414 0.10461 0.10954 0.12405 0.12669 0.13197 0.13461 0.13562 0.14346 0.14504 0.15108 0.15450 0.16014 0.16206 0.16804 0.17552 0.18175 0.18646 0.19252 0.20873 0.21303 0.21813 0.21969 0.23227 0.24286 0.24632 0.25266 0.26425 0.26865 0.26969 0.27774 0.28492 0.29136 0.29264 0.30080 0.30698 0.31437 0.31762 0.32580 0.33444 0.34231 0.34348 0.34644 0.35075 0.35629 0.36031 0.36294 0.37249 0.37743 0.38016 0.38888 0.38995 0.39718 0.39815 0.40228 0.41028 0.41139 0.41765 0.42664 0.43205 0.43686 0.44836 0.45052 0.45981 0.47369 0.48097 0.48355 0.48816 0.49001 0.50745 0.51837 0.52496 0.55212 0.55689 0.58635 0.59798 0.60597 0.61282 0.61824 0.62179 0.63218 0.64854 0.65308 0.65798 0.66209 0.68453 0.69814 0.70616 0.72325 0.74024 0.74938 0.78286 0.79345 0.80703 0.82793 0.84466 0.86228 0.87364 0.89261 0.90620 0.91071 0.92370 0.92978 0.94069 0.95307 0.96215 0.97838 0.98545 0.99954 1.00814 1.02453 1.04502 1.05056 1.06901 1.09873 1.10531 1.11283 1.12600 1.13583 1.14775 1.17496 1.18822 1.21247 1.24652 1.26359 1.30036 1.32469 1.37096 1.38203 1.46726 1.48783 1.51124 1.53435 1.68578 1.75806 22.28042 22.32741 22.40520 22.42416 22.51541 22.53218 22.54624 22.54862 22.56395 22.60716 22.62976 22.63576 22.65117 22.66897 22.67935 22.76761 22.77549 31.49763 31.54107 41.54720 41.58061</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O N N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.258579 -0.203972 -0.125811 -0.365887 -0.381709 -0.486523 -0.586618 0.253925 0.145183 0.510401 0.507262 -0.376339 -0.420582 -0.329449 -0.343506 -0.227521 -0.228024 -0.218707 -0.214246 -0.237311 -0.238735 0.232429 0.245174 0.251469 0.248336 0.225385 0.272203 0.270370 0.228226 0.245772 0.238392 0.228963 0.227444 0.227066 0.226025 0.230992 0.228499</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 O N N 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">-0.258579 -0.203972 -0.125811 -0.365887 0.095894 0.013282 -0.089030 0.253925 0.145183 0.510401 0.507262 -0.105969 -0.192356 -0.083677 -0.105114 0.001443 -0.000580 0.008359 0.011780 -0.006320 -0.010236</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.43794467e+00 4.90642047e-01 -1.61336176e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,12,13,14,15,6,5,7,10,11,9,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:37O1O1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s1s3s4;s2s4s6;s7;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s5;s5;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
