<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.2381" y3="1.0642" z3="0.0577"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.8774"
                        y3="-2.9880"
                        z3="0.0993"/>
                  <atom elementType="N" id="a3" x3="3.5530" y3="0.9109" z3="0.1163"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2043"
                        y3="-0.8876"
                        z3="0.0476"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0068"
                        y3="0.4883"
                        z3="0.0348"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.6110"
                        y3="-0.5639"
                        z3="-0.0140"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.4125"
                        y3="0.8381"
                        z3="-0.0276"/>
                  <atom elementType="C" id="a8" x3="2.3604" y3="0.2448" z3="0.0951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.4966"
                        y3="-1.4185"
                        z3="0.0236"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1044"
                        y3="1.3495"
                        z3="-0.0025"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9714"
                        y3="-1.7686"
                        z3="0.0867"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.8027"
                        y3="0.2208"
                        z3="0.4050"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2843"
                        y3="-1.0964"
                        z3="0.1098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9205"
                        y3="-1.0713"
                        z3="-0.0383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5289"
                        y3="1.6893"
                        z3="-0.0649"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.6088"
                        y3="2.3662"
                        z3="0.0996"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.4289"
                        y3="-0.3343"
                        z3="-0.8631"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.0178"
                        y3="-0.2106"
                        z3="-0.0759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.8224"
                        y3="1.1671"
                        z3="-0.0891"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6446"
                        y3="-2.4965"
                        z3="0.0340"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.9376"
                        y3="2.4252"
                        z3="-0.0121"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.5180"
                        y3="0.9155"
                        z3="0.8647"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6737"
                        y3="-0.5709"
                        z3="1.1530"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.1395"
                        y3="-1.7599"
                        z3="0.1353"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.0976"
                        y3="-2.1448"
                        z3="-0.0284"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.4002"
                        y3="2.7697"
                        z3="-0.0755"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6143"
                        y3="2.7257"
                        z3="-0.1467"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.3334"
                        y3="2.7696"
                        z3="1.0798"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9356"
                        y3="2.7837"
                        z3="-0.6575"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.7821"
                        y3="-1.0600"
                        z3="-1.3642"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.6361"
                        y3="0.4698"
                        z3="-1.5776"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.3761"
                        y3="-0.8311"
                        z3="-0.6304"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.0250"
                        y3="-0.6166"
                        z3="-0.0946"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.6770"
                        y3="1.8368"
                        z3="-0.1181"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/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-26229.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=000059274.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000059274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 10 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 11 8 12 16 5 9 11 10 7 9 14 10 15 13 20 21 13 17 22 23 24 18 25 19 26 27 28 29 30 31 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3718 1.3901 1.2231 1.3662 1.4565 1.4565 1.3901 1.3973 1.4697 1.3956 1.416 1.4049 1.4046 1.4047 1.4044 1.3434 1.0882 1.0886 1.4752 1.5193 1.098 1.0968 1.0827 1.3951 1.0881 1.3951 1.0881 1.0959 1.0952 1.0958 1.0937 1.0955 1.0946 1.3916 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 8 8 12 5 5 9 1 1 4 7 7 9 6 6 10 1 1 3 4 4 6 5 5 7 2 2 4 3 3 3 17 17 22 8 8 11 6 6 18 7 7 19 3 3 3 27 27 28 12 12 12 30 30 31 14 14 19 15 15 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 12 16 16 9 11 11 4 10 10 9 14 14 10 15 15 3 13 13 6 20 20 7 21 21 4 13 13 17 22 23 22 23 23 11 24 24 18 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.0544 121.4043 121.3619 116.2849 120.4854 118.6807 120.8339 122.9769 117.0701 119.953 119.4288 119.2215 121.3497 119.3936 119.2691 121.3373 114.6956 122.8904 122.414 120.1964 120.1338 119.6699 120.5429 119.307 120.1501 122.4415 121.5033 116.0552 111.1809 110.0097 112.1035 108.1861 110.7304 104.3472 120.3423 124.5629 115.0945 120.7235 120.5312 118.7453 120.7054 120.5342 118.7604 111.4394 110.3747 111.4132 108.123 106.4645 108.8787 112.4022 110.7422 110.1844 107.4626 107.9395 107.947 120.0409 119.9496 120.0095 120.0395 119.9457 120.0147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">8 8 5 5 12 12 16 16 8 8 8 16 16 16 8 8 8 12 12 12 9 9 11 11 5 5 11 11 5 5 9 9 1 1 4 4 9 9 14 14 7 7 14 14 7 7 9 9 6 6 15 15 6 6 10 10 1 1 3 3 2 2 4 4 3 3 3 22 22 22 23 23 23 6 6 25 25 7 7 26 26 14 14 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">5 5 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">4 10 3 13 1 13 1 13 17 22 23 17 22 23 27 28 29 27 28 29 1 10 1 10 6 20 6 20 2 13 2 13 7 21 7 21 10 15 10 15 4 20 4 20 18 25 18 25 5 21 5 21 19 26 19 26 11 24 11 24 8 24 8 24 30 31 32 30 31 32 30 31 32 19 33 19 33 18 34 18 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">0.0174 179.9988 -179.968 0.0126 168.4151 -11.5655 -0.0234 179.9959 88.5911 -151.5855 -35.9571 -102.4126 17.4107 133.0391 -164.8501 74.9959 -46.0951 26.1486 -94.0054 144.9035 179.9701 -0.0108 -0.0336 179.9855 0.01 -179.9872 -179.9863 0.0166 -179.963 0.0209 0.0333 -179.9828 -179.9937 0.0114 -0.0117 179.9934 -0.0348 -179.9858 179.9586 0.0075 0.013 -179.9899 -179.9803 0.0169 0.0222 -179.9951 -179.9845 -0.0019 0.0344 -179.9707 179.9844 -0.0207 -0.0301 179.9725 -179.9801 0.0224 -0.0238 179.7763 179.9553 -0.2446 179.9906 0.1723 0.0065 -179.8118 -60.7244 59.4866 178.8452 178.3744 -61.4146 57.9439 64.595 -175.194 -55.8354 -0.0298 179.9866 179.9872 0.0036 0.0229 -179.9867 -179.9796 0.0108 0.0072 -179.9832 179.9908 0.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">192</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9118 LenP2D= 29846.</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= 220 RedAO= T EigKep= 2.94D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 20 out of a maximum of 192</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="96">0.00041 0.00307 0.00523 0.00549 0.01291 0.01472 0.01809 0.01921 0.01972 0.01990 0.01997 0.02045 0.02073 0.02083 0.02087 0.02091 0.02093 0.02094 0.02149 0.02165 0.02170 0.02182 0.02279 0.02635 0.04085 0.04255 0.05483 0.05599 0.05728 0.07465 0.07682 0.09697 0.13117 0.14747 0.15789 0.15973 0.15999 0.16000 0.16001 0.16002 0.16006 0.16021 0.16121 0.16166 0.16364 0.16586 0.20300 0.22000 0.22370 0.22525 0.23410 0.23863 0.24135 0.24581 0.24800 0.24967 0.25013 0.25352 0.27093 0.30645 0.32577 0.33909 0.33964 0.34132 0.34194 0.34292 0.34351 0.34462 0.34614 0.34976 0.35025 0.35035 0.35039 0.35188 0.35265 0.35475 0.35775 0.36208 0.38226 0.38780 0.41252 0.41832 0.42156 0.42613 0.43453 0.44796 0.45238 0.45739 0.45792 0.46023 0.46696 0.48130 0.49171 0.55702 0.57543 0.88912</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27230285D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054140 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="182">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="182">2.68234 2.64927 2.41981 2.60389 2.79644 2.78451 2.70507 2.64449 2.83221 2.63024 2.74870 2.69622 2.71389 2.70191 2.71258 2.63591 2.07160 2.06845 2.73896 2.92080 2.08939 2.08797 2.06083 2.63658 2.07148 2.63776 2.07192 2.09207 2.09198 2.07388 2.08515 2.08763 2.08821 2.70933 2.06979 2.07050 2.08414 2.09462 2.14816 2.03755 2.06334 2.09841 2.12141 2.10954 2.03311 2.14053 2.07806 2.07608 2.12905 2.07999 2.07529 2.12791 1.94999 2.12551 2.20762 2.12078 2.04804 2.11437 2.08368 2.09461 2.10490 2.11785 2.15728 2.00801 1.97934 1.86724 1.90204 1.91822 1.92938 1.86306 2.14051 2.10266 2.03998 2.10841 2.07139 2.10339 2.10595 2.07684 2.10040 1.92529 1.92668 1.92246 1.89353 1.89805 1.89716 1.93933 1.93824 1.92255 1.88799 1.88883 1.88519 2.09744 2.09930 2.08645 2.10321 2.09534 2.08463 0.00749 -3.13871 -3.11978 0.01067 3.11340 -0.01641 -0.11200 3.04138 1.46971 -2.69564 -0.68740 -1.59326 0.52457 2.53281 -2.11779 2.07287 -0.02235 0.94255 -1.14997 3.03799 3.13589 -0.00080 -0.01251 3.13398 -0.00087 3.13963 -3.13555 0.00494 -3.13202 0.00011 0.00254 3.13466 -3.13525 0.00382 0.00164 3.14071 -0.00074 3.14150 3.14102 0.00008 0.00161 -3.13884 -3.14016 0.00257 0.00002 -3.14140 -3.14139 0.00038 -0.00084 -3.13989 3.14009 0.00104 -0.00016 3.14123 -3.14108 0.00030 -0.02413 3.10774 3.10459 -0.04673 -3.13338 0.01761 0.01793 -3.11427 -1.07088 1.03152 3.11929 3.12332 -1.05746 1.03031 1.07120 -3.10959 -1.02181 -0.00004 3.14153 3.14137 -0.00025 0.00014 -3.14156 -3.14124 0.00024 -0.00004 -3.14153 3.14158 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="182">-0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="182">-0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00007 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00003 -0.00004 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00011 -0.00013 -0.00005 -0.00003 0.00005 0.00004 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00011 0.00006 0.00017 0.00022 -0.00041 -0.00036 -0.00033 -0.00036 -0.00034 0.00021 0.00018 0.00020 0.00170 0.00175 0.00181 0.00114 0.00119 0.00125 0.00002 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00008 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00003 0.00006 0.00004 0.00004 0.00007 0.00005 0.00003 0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="182">-0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00015 0.00011 -0.00007 -0.00010 0.00000 0.00003 -0.00021 -0.00018 -0.00013 -0.00017 -0.00016 0.00007 0.00004 0.00005 0.00067 0.00065 0.00066 0.00045 0.00044 0.00045 -0.00004 0.00000 -0.00008 -0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00004 -0.00004 -0.00008 0.00005 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00006 -0.00006 0.00005 0.00005 0.00009 0.00010 0.00014 0.00017 0.00016 0.00018 0.00021 0.00020 0.00017 0.00020 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="182">-0.00005 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00008 -0.00005 -0.00002 -0.00006 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00012 -0.00013 -0.00004 -0.00002 0.00004 0.00004 0.00004 0.00003 -0.00006 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00009 0.00006 0.00004 -0.00003 0.00017 0.00025 -0.00063 -0.00055 -0.00047 -0.00052 -0.00050 0.00028 0.00022 0.00024 0.00237 0.00240 0.00247 0.00160 0.00163 0.00169 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00003 -0.00007 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00006 -0.00014 -0.00014 0.00005 0.00005 0.00009 0.00009 0.00017 0.00023 0.00020 0.00022 0.00028 0.00025 0.00020 0.00026 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="182">2.68229 2.64929 2.41982 2.60390 2.79646 2.78451 2.70510 2.64448 2.83219 2.63024 2.74869 2.69621 2.71389 2.70191 2.71259 2.63589 2.07160 2.06845 2.73896 2.92082 2.08939 2.08797 2.06083 2.63658 2.07148 2.63775 2.07192 2.09209 2.09197 2.07387 2.08515 2.08763 2.08821 2.70933 2.06978 2.07049 2.08416 2.09457 2.14818 2.03753 2.06335 2.09839 2.12142 2.10954 2.03313 2.14050 2.07805 2.07608 2.12905 2.07999 2.07529 2.12791 1.95001 2.12549 2.20761 2.12078 2.04803 2.11437 2.08369 2.09461 2.10488 2.11786 2.15725 2.00803 1.97942 1.86720 1.90202 1.91816 1.92938 1.86310 2.14051 2.10265 2.03999 2.10841 2.07138 2.10340 2.10595 2.07683 2.10040 1.92542 1.92655 1.92241 1.89351 1.89809 1.89719 1.93937 1.93827 1.92250 1.88800 1.88881 1.88519 2.09744 2.09931 2.08644 2.10321 2.09535 2.08463 0.00758 -3.13865 -3.11974 0.01064 3.11357 -0.01616 -0.11262 3.04083 1.46925 -2.69616 -0.68790 -1.59298 0.52480 2.53306 -2.11542 2.07527 -0.01988 0.94415 -1.14835 3.03969 3.13587 -0.00079 -0.01256 3.13396 -0.00087 3.13963 -3.13553 0.00497 -3.13202 0.00007 0.00250 3.13459 -3.13522 0.00383 0.00164 3.14070 -0.00074 3.14150 3.14104 0.00009 0.00161 -3.13885 -3.14017 0.00256 0.00001 -3.14140 -3.14139 0.00038 -0.00084 -3.13989 3.14009 0.00104 -0.00016 3.14122 -3.14110 0.00029 -0.02418 3.10769 3.10445 -0.04687 -3.13332 0.01766 0.01802 -3.11418 -1.07071 1.03175 3.11949 3.12354 -1.05719 1.03056 1.07140 -3.10933 -1.02158 -0.00004 3.14152 3.14137 -0.00025 0.00014 -3.14156 -3.14125 0.00024 -0.00004 -3.14152 3.14159 0.00010</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">0.000013 0.000002 0.003907 0.000541</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">-1.117277e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 10 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">5 8 11 8 12 16 5 9 11 10 7 9 14 10 15 13 20 21 13 17 22 23 24 18 25 19 26 27 28 29 30 31 32 19 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4194 1.4019 1.2805 1.3779 1.4798 1.4735 1.4315 1.3994 1.4987 1.3919 1.4545 1.4268 1.4361 1.4298 1.4354 1.3949 1.0962 1.0946 1.4494 1.5456 1.1057 1.1049 1.0905 1.3952 1.0962 1.3958 1.0964 1.1071 1.107 1.0975 1.1034 1.1047 1.105 1.4337 1.0953 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">5 8 8 12 5 5 9 1 1 4 7 7 9 6 6 10 1 1 3 4 4 6 5 5 7 2 2 4 3 3 3 17 17 22 8 8 11 6 6 18 7 7 19 3 3 3 27 27 28 12 12 12 30 30 31 14 14 19 15 15 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 12 16 16 9 11 11 4 10 10 9 14 14 10 15 15 3 13 13 6 20 20 7 21 21 4 13 13 17 22 23 22 23 23 11 24 24 18 25 25 19 26 26 27 28 29 28 29 29 30 31 32 31 32 32 19 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">119.4126 120.0131 123.0805 116.7429 118.221 120.2302 121.5477 120.8676 116.4886 122.6432 119.0638 118.9506 121.9856 119.1745 118.9051 121.9203 111.7264 121.7829 126.4872 121.5115 117.3438 121.1447 119.3859 120.0122 120.6017 121.3441 123.6029 115.0506 113.4081 106.9852 108.979 109.9057 110.5455 106.7452 122.642 120.4734 116.8825 120.8029 118.6817 120.5154 120.6619 118.9942 120.3439 110.3111 110.3909 110.1487 108.4912 108.7503 108.6992 111.1155 111.053 110.1542 108.1739 108.2217 108.0137 120.1742 120.2813 119.5445 120.5053 120.0541 119.4407</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">8 8 5 5 12 12 16 16 8 8 8 16 16 16 8 8 8 12 12 12 9 9 11 11 5 5 11 11 5 5 9 9 1 1 4 4 9 9 14 14 7 7 14 14 7 7 9 9 6 6 15 15 6 6 10 10 1 1 3 3 2 2 4 4 3 3 3 22 22 22 23 23 23 6 6 25 25 7 7 26 26 14 14 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 5 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 7 7 7 7 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">4 10 3 13 1 13 1 13 17 22 23 17 22 23 27 28 29 27 28 29 1 10 1 10 6 20 6 20 2 13 2 13 7 21 7 21 10 15 10 15 4 20 4 20 18 25 18 25 5 21 5 21 19 26 19 26 11 24 11 24 8 24 8 24 30 31 32 30 31 32 30 31 32 19 33 19 33 18 34 18 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">0.4293 -179.8349 -178.75 0.6115 178.3847 -0.9402 -6.4169 174.2583 84.2084 -154.4487 -39.385 -91.2871 30.0558 145.1195 -121.3404 118.7669 -1.2804 54.0042 -65.8885 174.0642 179.6734 -0.0458 -0.7167 179.564 -0.0496 179.8875 -179.654 0.2831 -179.4512 0.0062 0.1453 179.6027 -179.6366 0.2186 0.0941 179.9494 -0.0427 179.9945 179.9675 0.0046 0.0924 -179.8424 -179.918 0.1472 0.0009 -179.9888 -179.9886 0.0216 -0.0479 -179.9022 179.9138 0.0595 -0.0091 179.979 -179.9709 0.0172 -1.3823 178.0607 177.8799 -2.6771 -179.5293 1.0089 1.0271 -178.4347 -61.3569 59.1019 178.7224 178.953 -60.5883 59.0322 61.3751 -178.1661 -58.5456 -0.0022 179.9962 179.9874 -0.0143 0.008 -179.9982 -179.98 0.0139 -0.0023 -179.9961 179.9994</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.2381" y3="1.0642" z3="0.0577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.8774"
                                 y3="-2.9880"
                                 z3="0.0993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="3.5530" y3="0.9109" z3="0.1163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2043"
                                 y3="-0.8876"
                                 z3="0.0476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0068"
                                 y3="0.4883"
                                 z3="0.0348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.6110"
                                 y3="-0.5639"
                                 z3="-0.0140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.4125"
                                 y3="0.8381"
                                 z3="-0.0276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3604" y3="0.2448" z3="0.0951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.4966"
                                 y3="-1.4185"
                                 z3="0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1044"
                                 y3="1.3495"
                                 z3="-0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9714"
                                 y3="-1.7686"
                                 z3="0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.8027"
                                 y3="0.2208"
                                 z3="0.4050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2843"
                                 y3="-1.0964"
                                 z3="0.1098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.9205"
                                 y3="-1.0713"
                                 z3="-0.0383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5289"
                                 y3="1.6893"
                                 z3="-0.0649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.6088"
                                 y3="2.3662"
                                 z3="0.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.4289"
                                 y3="-0.3343"
                                 z3="-0.8631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.0178"
                                 y3="-0.2106"
                                 z3="-0.0759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.8224"
                                 y3="1.1671"
                                 z3="-0.0891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.6446"
                                 y3="-2.4965"
                                 z3="0.0340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.9376"
                                 y3="2.4252"
                                 z3="-0.0121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.5180"
                                 y3="0.9155"
                                 z3="0.8647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.6737"
                                 y3="-0.5709"
                                 z3="1.1530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.1395"
                                 y3="-1.7599"
                                 z3="0.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.0976"
                                 y3="-2.1448"
                                 z3="-0.0284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.4002"
                                 y3="2.7697"
                                 z3="-0.0755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6143"
                                 y3="2.7257"
                                 z3="-0.1467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.3334"
                                 y3="2.7696"
                                 z3="1.0798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9356"
                                 y3="2.7837"
                                 z3="-0.6575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.7821"
                                 y3="-1.0600"
                                 z3="-1.3642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.6361"
                                 y3="0.4698"
                                 z3="-1.5776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.3761"
                                 y3="-0.8311"
                                 z3="-0.6304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.0250"
                                 y3="-0.6166"
                                 z3="-0.0946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.6770"
                                 y3="1.8368"
                                 z3="-0.1181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.068435 0.000000 2.320710 4.728694 0.000000 2.426962 2.363139 4.166128 0.000000 1.371846 3.587566 3.585723 1.390061 0.000000 4.179883 4.249474 6.339315 2.429152 2.809157 0.000000 3.658590 5.047632 5.967679 2.803541 2.431799 1.416048 0.000000 1.390098 3.556726 1.366175 2.803974 2.380455 5.037928 4.811199 0.000000 3.693717 2.846917 5.561759 1.397308 2.419817 1.404864 2.435926 4.200968 0.000000 2.360578 4.769885 4.679515 2.411909 1.395630 2.435380 1.404737 3.637956 2.795769 0.000000 2.845475 1.223083 3.720921 1.469680 2.460318 3.780877 4.273023 2.446052 2.493507 3.746925 0.000000 3.679445 5.079156 1.456481 5.140655 4.831138 7.466878 7.254468 2.462000 6.520272 6.027757 4.328728 0.000000 2.401133 2.357462 2.374636 2.498119 2.786761 4.925733 5.081447 1.343438 3.795574 4.180709 1.475159 2.857358 0.000000 5.583971 5.168415 7.733448 3.721729 4.213638 1.404577 2.433102 6.418693 2.449423 3.713755 4.942928 8.829510 6.206618 0.000000 4.809373 6.428031 7.126854 4.207854 3.722570 2.433524 1.404379 6.065974 3.714364 2.448991 5.677390 8.473067 6.448561 2.788363 0.000000 2.705028 6.010658 1.456465 5.012948 4.074711 6.876358 6.213479 2.461475 6.355693 4.822692 4.904347 2.474148 3.707291 8.278030 7.171612 0.000000 4.512924 5.355790 2.455351 5.733102 5.570434 8.087872 7.972461 3.266374 7.065711 6.801457 4.777933 1.519322 3.378733 9.414603 9.218148 3.395917 0.000000 6.385863 6.519051 8.646000 4.862444 5.060715 2.433380 2.808860 7.394218 3.723946 4.213549 6.190664 9.841727 7.357975 1.395093 2.413828 9.004939 10.477048 0.000000 6.063151 7.056066 8.381835 5.056414 4.864784 2.809322 2.433031 7.244114 4.214140 3.723479 6.497489 9.684119 7.461111 2.413802 1.395142 8.518133 10.389535 1.391550 0.000000 4.581387 2.570276 6.215480 2.159446 3.404618 2.161290 3.422429 4.853708 1.088162 3.883924 2.715892 7.006357 4.171604 2.686288 4.591437 7.158796 7.450792 4.076260 4.851343 0.000000 2.567268 5.710461 4.740789 3.393514 2.149458 3.425637 2.166669 3.955052 3.884300 1.088598 4.608905 6.163148 4.774638 4.596073 2.694285 4.548155 6.990806 4.857936 4.084166 4.972435 0.000000 4.357856 6.112145 2.102700 6.055042 5.603093 8.309114 7.980916 3.318518 7.440404 6.693024 5.336783 1.097992 3.882580 9.687521 9.127394 2.516933 2.134299 10.637477 10.387344 7.977133 6.687507 0.000000 3.959366 4.622180 2.127545 5.011696 4.927409 7.377587 7.320746 2.671306 6.329816 6.197544 4.034663 1.096783 2.659633 8.690792 8.595024 3.297002 2.165864 9.775745 9.733415 6.699329 6.466897 1.733593 0.000000 3.405420 2.574223 2.702687 3.456819 3.868295 5.875454 6.131953 2.151147 4.649995 5.262893 2.168662 2.600412 1.082705 7.095626 7.510301 4.152857 2.875846 8.305810 8.485843 4.841534 5.844616 3.653362 2.191621 0.000000 6.226941 5.047566 8.239534 4.091957 4.865373 2.170123 3.425968 6.887032 2.701003 4.601092 5.084244 9.219503 6.468917 1.088055 3.876219 8.930515 9.732874 2.142464 3.390826 2.478870 5.556147 10.130293 8.989359 7.249177 0.000000 4.943713 7.174923 7.199925 4.858474 4.090491 3.426297 2.170006 6.291958 4.601579 2.700555 6.303441 8.603217 6.877107 3.876258 1.088090 7.022788 9.391919 3.390991 2.142700 5.552205 2.487388 9.157310 8.823643 7.957976 4.963960 0.000000 3.768433 6.831640 2.118732 6.025993 5.137457 7.940028 7.276891 3.360565 7.385560 5.883728 5.789985 2.571846 4.483653 9.341936 8.209295 1.095871 3.246599 10.069966 9.564719 8.153395 5.561655 2.261952 3.544054 4.730240 9.981631 8.014937 0.000000 2.888487 6.335872 2.105071 5.191904 4.177714 6.902500 6.162174 2.879406 6.479556 4.783527 5.211579 3.018374 4.121585 8.283823 7.040493 1.095157 4.219025 8.942023 8.393534 7.321611 4.421798 2.873401 3.600098 4.630988 8.977705 6.831990 1.773960 0.000000 2.519861 6.174257 2.118332 4.882067 3.795505 6.510399 5.725758 2.709848 6.145468 4.336768 5.013517 3.344163 4.008506 7.889901 6.583209 1.095767 3.997592 8.518255 7.945001 7.024024 3.942936 3.532146 4.189540 4.616753 8.611143 6.362490 1.755652 1.782317 0.000000 4.369664 4.594094 2.754453 5.185276 5.223791 7.531738 7.559865 3.113951 6.440232 6.504675 4.138678 2.184249 2.900518 8.803033 8.849833 3.906173 1.093660 9.920647 9.941442 6.732085 6.832991 3.067922 2.566567 2.331629 9.044900 9.125644 3.980199 4.768407 4.322386 0.000000 4.729685 6.116666 2.720877 6.212414 5.868773 8.457425 8.204761 3.684937 7.550161 6.977761 5.435049 2.165008 4.066308 9.801685 9.368707 3.243344 1.095454 10.780706 10.586883 8.025259 7.034764 2.485443 3.076597 3.760133 10.197111 9.444605 2.860181 4.201581 3.673339 1.764977 0.000000 5.519483 5.951502 3.400297 6.615477 6.551696 9.012176 8.965996 4.220161 7.921626 7.817107 5.532081 2.157344 4.166666 10.316407 10.236270 4.291104 1.094599 11.424248 11.388249 8.218675 8.029694 2.454032 2.479190 3.453194 10.572918 10.433107 3.998591 5.014763 4.990446 1.769659 1.771194 0.000000 7.456601 7.300977 9.701331 5.828740 6.120154 3.415358 3.894971 8.431662 4.600372 5.299654 7.092925 10.871519 8.325650 2.153797 3.398319 10.086868 11.483123 1.086111 2.151247 4.768487 5.927984 11.683682 10.771294 9.238401 2.460620 4.284503 11.152058 10.021238 9.600586 10.890450 11.805118 12.414523 0.000000 6.960347 8.141629 9.279285 6.115575 5.830352 3.895453 3.415048 8.196323 5.300264 4.599945 7.565849 10.616459 8.487514 3.398339 2.153815 9.303426 11.340622 2.151319 1.086131 5.921222 4.776962 11.275758 10.702790 9.525289 4.284354 2.460881 10.329657 9.137417 8.681270 10.924147 11.488475 12.355459 2.478069 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9948087 0.1968703 0.1665795</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.95903 -9.94677 -9.93635 -9.91736 -9.91200 -9.91014 -9.90749 -9.90619 -9.90577 -9.90430 -9.90380 -9.90319 -9.89369 -9.88334 -1.04025 -0.93869 -0.89692 -0.81353 -0.76539 -0.73676 -0.71463 -0.71010 -0.69543 -0.66146 -0.64412 -0.61398 -0.58852 -0.57493 -0.55115 -0.53034 -0.51613 -0.49308 -0.47734 -0.46429 -0.44694 -0.43797 -0.43092 -0.41829 -0.40523 -0.40033 -0.39885 -0.39035 -0.37623 -0.37500 -0.36244 -0.35925 -0.35740 -0.35539 -0.34329 -0.33853 -0.33669 -0.31994 -0.31402 -0.30741 -0.30202 -0.29486 -0.26517 -0.25733 -0.21987 -0.19209 -0.17981 -0.17686</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08535 -0.04411 -0.02684 -0.00646 0.02808 0.04924 0.07572 0.08341 0.08623 0.10086 0.10550 0.11091 0.11308 0.12181 0.12365 0.13373 0.13931 0.14013 0.14710 0.14969 0.15404 0.16311 0.17184 0.17700 0.19147 0.19733 0.20491 0.21097 0.21430 0.21935 0.22219 0.23041 0.23555 0.24756 0.25182 0.25735 0.26002 0.26658 0.27667 0.28711 0.28935 0.29761 0.30199 0.30707 0.31668 0.32124 0.32524 0.33252 0.34628 0.34900 0.35347 0.36652 0.37031 0.37349 0.37642 0.38117 0.38531 0.38847 0.39283 0.39544 0.40527 0.40980 0.41212 0.41944 0.42557 0.43655 0.44602 0.44987 0.46154 0.47089 0.47636 0.48203 0.50198 0.51709 0.53774 0.54991 0.55631 0.55831 0.56565 0.58551 0.60701 0.61593 0.63132 0.65109 0.66589 0.68670 0.69486 0.70873 0.72066 0.75806 0.76852 0.79172 0.80548 0.81514 0.82402 0.82957 0.86431 0.86621 0.88772 0.89033 0.91259 0.92284 0.95096 0.95647 0.96751 0.98533 0.99787 1.00703 1.02277 1.02970 1.05270 1.06442 1.07506 1.08172 1.09397 1.10196 1.11347 1.13507 1.14617 1.15659 1.17663 1.18283 1.19697 1.25037 1.30051 1.31003 1.32663 1.37952 1.41014 1.42998 1.47983 1.56091 1.71290 1.77358 22.26316 22.44191 22.49209 22.51294 22.53924 22.55241 22.58406 22.58815 22.63090 22.63614 22.68576 22.72445 22.75694 22.77606 22.78961 22.82826 31.54956 41.52752 41.59845</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </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"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="N"
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                                 z3="0.284019">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.577137"
                                 z3="-0.023298">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.087506"
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                                 z3="0.001786">
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                           <atom elementType="C"
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                                 y3="0.210274"
                                 z3="0.405704">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.269659"
                                 y3="-1.186683"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.982496"
                                 y3="-1.080397"
                                 z3="-0.075035">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.562565"
                                 y3="1.731485"
                                 z3="-0.127524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.627776"
                                 y3="2.38514"
                                 z3="0.146885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.443566"
                                 y3="-0.245956"
                                 z3="-0.952249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.069376"
                                 y3="-0.208786"
                                 z3="-0.150006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.855886"
                                 y3="1.208698"
                                 z3="-0.176403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.631096"
                                 y3="-2.534515"
                                 z3="0.073129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.899076"
                                 y3="2.4456"
                                 z3="-0.01543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.566671"
                                 y3="0.904397"
                                 z3="0.901569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.73731"
                                 y3="-0.65328"
                                 z3="1.083366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.15552"
                                 y3="-1.822153"
                                 z3="0.243016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.139285"
                                 y3="-2.165111"
                                 z3="-0.054309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.402368"
                                 y3="2.815947"
                                 z3="-0.14754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.287057"
                                 y3="2.666496"
                                 z3="-0.6968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.026621"
                                 y3="2.843676"
                                 z3="1.072185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.623953"
                                 y3="2.787131"
                                 z3="-0.040575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.764931"
                                 y3="-0.954988"
                                 z3="-1.456484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.603576"
                                 y3="0.615561"
                                 z3="-1.62501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.416814"
                                 y3="-0.747067"
                                 z3="-0.801337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.090924"
                                 y3="-0.601925"
                                 z3="-0.189116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.718111"
                                 y3="1.882169"
                                 z3="-0.235349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.195820 0.000000 2.300922 4.879129 0.000000 2.479677 2.425392 4.212011 0.000000 1.419434 3.709055 3.624829 1.431462 0.000000 4.241383 4.324884 6.393593 2.466006 2.822395 0.000000 3.710187 5.164697 6.003243 2.865870 2.436102 1.454549 0.000000 1.401933 3.673286 1.377918 2.842363 2.436129 5.099279 4.870909 0.000000 3.737657 2.898704 5.606955 1.399404 2.429388 1.426776 2.483488 4.240648 0.000000 2.390490 4.898228 4.687543 2.477052 1.391863 2.487490 1.429790 3.678570 2.844636 0.000000 2.915338 1.280507 3.794111 1.498744 2.540791 3.846922 4.364212 2.495467 2.529677 3.835443 0.000000 3.691682 5.227052 1.479814 5.205027 4.903098 7.555087 7.330112 2.475556 6.593015 6.075681 4.400569 0.000000 2.443564 2.407226 2.475908 2.487274 2.834175 4.951594 5.127577 1.394864 3.790780 4.223794 1.449393 2.951966 0.000000 5.676876 5.252716 7.820964 3.785992 4.258245 1.436129 2.490078 6.511978 2.503783 3.791975 5.033284 8.952334 6.259843 0.000000 4.895434 6.570121 7.190464 4.300875 3.762628 2.488901 1.435438 6.160375 3.787177 2.505020 5.799422 8.578630 6.530603 2.843550 0.000000 2.705712 6.175277 1.473498 5.075621 4.119414 6.933207 6.243469 2.507242 6.408210 4.826026 4.997099 2.514646 3.821940 8.365132 7.225204 0.000000 4.494908 5.545061 2.529055 5.787202 5.608099 8.141944 7.995784 3.292342 7.126348 6.794728 4.873647 1.545620 3.510591 9.503496 9.257475 3.380511 0.000000 6.475643 6.606539 8.723508 4.927966 5.098985 2.461961 2.855653 7.484858 3.774678 4.285209 6.282214 9.956989 7.412957 1.395219 2.456754 9.080587 10.543573 0.000000 6.143334 7.174325 8.443427 5.134250 4.896094 2.851275 2.460175 7.331050 4.277807 3.775932 6.604722 9.787617 7.527648 2.452151 1.395842 8.570942 10.430564 1.433715 0.000000 4.612466 2.551161 6.246912 2.137612 3.413366 2.203484 3.489174 4.870669 1.096244 3.940343 2.704184 7.058406 4.129534 2.768662 4.687173 7.201679 7.505981 4.156991 4.947038 0.000000 2.592604 5.844862 4.732053 3.462418 2.158575 3.487456 2.199045 3.992058 3.938978 1.094578 4.699279 6.195040 4.825772 4.684409 2.759837 4.530164 6.953504 4.945229 4.148757 5.034406 0.000000 4.359596 6.248256 2.090038 6.110902 5.664964 8.388919 8.046919 3.320931 7.503493 6.730686 5.397965 1.105658 3.963893 9.802028 9.224210 2.553715 2.185202 10.745720 10.482572 8.019993 6.709849 0.000000 3.969263 4.696106 2.115225 5.044875 4.993314 7.458687 7.406617 2.642151 6.379790 6.259541 4.043489 1.104905 2.669374 8.806778 8.720166 3.367501 2.192816 9.893932 9.853091 6.716861 6.525279 1.774049 0.000000 3.429113 2.652891 2.772790 3.474398 3.924472 5.932184 6.197866 2.162823 4.683337 5.313694 2.172423 2.659623 1.090543 7.183496 7.609094 4.234807 3.024601 8.390848 8.575814 4.842315 5.892390 3.698840 2.138812 0.000000 6.299190 5.084574 8.310262 4.124173 4.893422 2.185222 3.478805 6.955488 2.729342 4.668602 5.138215 9.322008 6.488847 1.096183 3.939724 9.004027 9.814300 2.168279 3.451233 2.538447 5.635523 10.224537 9.076006 7.308912 0.000000 5.011633 7.315014 7.238644 4.943243 4.117906 3.480238 2.188228 6.369707 4.667359 2.734754 6.416426 8.684248 6.951642 3.939962 1.096412 7.049482 9.395390 3.453684 2.167209 5.640349 2.533985 9.230292 8.933366 8.041790 5.036136 0.000000 3.518368 6.797521 2.128215 5.817368 4.895447 7.677050 6.979303 3.235638 7.145722 5.573270 5.667517 2.753280 4.444177 9.100072 7.925584 1.107075 3.144065 9.803524 9.273047 7.916303 5.235364 2.701331 3.793763 4.723516 9.734499 7.710465 0.000000 3.416629 6.822683 2.129180 5.759682 4.794267 7.571323 6.840750 3.222075 7.076287 5.429470 5.668915 2.842352 4.479195 8.992243 7.763506 1.107029 3.956247 9.672045 9.117624 7.869741 5.060026 2.482270 3.568460 4.818330 9.645671 7.528504 1.796810 0.000000 2.208948 6.181086 2.118876 4.683577 3.515188 6.245898 5.402546 2.606692 5.916226 3.973923 4.928411 3.442941 3.997840 7.655333 6.276539 1.097451 4.240399 8.256804 7.645776 6.814564 3.539633 3.618275 4.191176 4.648493 8.382498 6.027338 1.791954 1.791344 0.000000 4.323595 4.774283 2.823063 5.207812 5.226148 7.550266 7.546647 3.118792 6.471444 6.463089 4.216043 2.198920 3.013039 8.856726 8.850449 3.875612 1.103415 9.948734 9.943855 6.763415 6.761775 3.108137 2.557857 2.496093 9.094809 9.090547 3.731036 4.622674 4.537845 0.000000 4.689993 6.320322 2.805706 6.256570 5.879036 8.480486 8.183928 3.718193 7.592746 6.926937 5.540191 2.199121 4.213509 9.857559 9.354459 3.189798 1.104727 10.805883 10.575946 8.071378 6.944370 2.543304 3.113789 3.927461 10.252931 9.387845 2.607898 3.837466 4.013018 1.788393 0.000000 5.522717 6.138513 3.472561 6.684726 6.612274 9.090194 9.016902 4.253533 8.002069 7.837807 5.630212 2.187919 4.292764 10.429970 10.304622 4.299835 1.105033 11.517228 11.458155 8.290267 8.020787 2.519914 2.526190 3.589223 10.677084 10.466080 4.024824 4.702823 5.239762 1.789180 1.787889 0.000000 7.557022 7.393580 9.791381 5.904938 6.169942 3.456565 3.950822 8.533799 4.665421 5.380453 7.194797 11.000343 8.390809 2.165045 3.441103 10.172933 11.565186 1.095283 2.191765 4.867621 6.022695 11.805003 10.902866 9.336616 2.504120 4.348782 10.892328 10.762331 9.351835 10.935285 11.845058 12.523553 0.000000 7.055133 8.269902 9.352337 6.206209 5.875881 3.946847 3.454000 8.297606 5.373442 4.665150 7.685240 10.731800 8.568917 3.437275 2.163495 9.367213 11.385337 2.190943 1.095659 6.025441 4.856842 11.383976 10.838973 9.627676 4.348096 2.498463 10.046467 9.878965 8.393266 10.928622 11.476762 12.429385 2.512339 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9337068 0.1934470 0.1629970</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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9094 LenP2D= 29613.</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= 220 RedAO= T EigKep= 3.29D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-822.455528599789</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.917876365229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.537652234560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.494619010022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576742644793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.780847954282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286228944260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.788464051872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007616097590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.812481410929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024017359057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813458627946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000977217017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813681322969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000222695023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813700824107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019501138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813704315057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003490950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813762943340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058628283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763271058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000327718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763279506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763425219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763441703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763443173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763443266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763443277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.813763443298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-822.813763443</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.200394069063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.602166994387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.616578809745e+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=301063923.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166898 IEndB=      166898 NGot=  4160749568 MDV=  3865082466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082466 LenY=  3865033625</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=  24310 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">9.43270854e-01 2.00315426e+00 6.18647747e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025070094 0.017711247 -0.000321750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009108624 -0.079533118 0.000447767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001115291 0.021020851 0.005586238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764681 -0.026192052 0.000185898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033797846 0.023573008 -0.001988695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001597302 -0.015252027 0.000244419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007509991 0.011930372 0.000212181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018056462 0.019645748 -0.000437109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008648981 -0.000939140 0.000203910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019171877 0.009481380 0.000209710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030995709 0.054711903 0.001329532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006597957 -0.006014820 0.000415766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032410637 -0.044454970 0.000953516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024121507 -0.005975965 -0.000536348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020600589 0.013313313 -0.000663943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004511782 0.009071477 -0.002805185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006904180 -0.004965169 -0.006096649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002737726 -0.028192084 0.000328352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006314766 0.026567662 -0.000198684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004085761 -0.005026189 0.000128567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908688 0.004450502 -0.000067480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723179 0.007122301 0.002063643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005858667 -0.005407034 0.002942334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004490403 0.000027680 -0.000741368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001873560 -0.005756542 0.000123717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003142181 0.005114482 0.000013593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005323109 -0.002818367 -0.000914023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002602892 0.007060877 0.006312966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005104312 0.001231877 -0.001237539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004217305 -0.004009980 -0.001934449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001432162 0.004637761 -0.003909129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006742328 -0.003714503 0.000426781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005693655 -0.002787397 -0.000103213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004727403 0.004366916 -0.000173325</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079533118</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014892537</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">-822.836092458899</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104104071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011645172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104105127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104116328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104119808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104120019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104120037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836104120064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-822.836104120</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">8.187572715607e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.562095249586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597331299481e+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=301063923.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166898 IEndB=      166898 NGot=  4160749568 MDV=  3865082466</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082466 LenY=  3865033625</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.187572715607D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4796S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T17:23:13.000+02:00</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="34">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.271787 -0.236745 -0.125803 0.164927 0.221806 0.404904 0.440151 0.411045 -0.595357 -0.595610 0.103626 -0.409370 -0.518687 -0.434364 -0.429481 -0.653054 -0.667718 -0.250712 -0.246049 0.289750 0.262095 0.233290 0.246450 0.267455 0.252789 0.245780 0.228679 0.241446 0.254833 0.254582 0.219338 0.219973 0.236235 0.235585</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">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13226 0.85942 0.94181 0.89921 0.98201 1.19436 1.27824 0.18140 0.38401 0.46613 1.13252 0.85919 0.97161 0.86805 1.32568 1.03254 1.00930 0.46878 0.22735 0.38026 1.15910 0.83116 0.81118 0.71608 0.94685 0.94722 1.20004 0.06522 0.05858 0.42244 1.17431 0.81376 0.74913 0.47981 0.93803 0.89152 0.79590 -0.05434 -0.22888 0.24504 1.17442 0.81372 0.76844 0.35925 0.76599 0.93804 0.83421 -0.01237 -0.07908 0.20220 1.17434 0.81381 0.75240 0.45988 0.92752 0.90774 0.77601 -0.05703 -0.33818 0.21314 1.17436 0.81384 0.75565 0.45276 0.92110 0.91455 0.76700 -0.09492 -0.33731 0.20628 1.17448 0.81398 0.78311 0.21972 0.76533 0.90868 0.82726 -0.10389 0.02832 0.18602 1.17436 0.81387 0.74991 0.61903 0.91685 0.96314 0.73505 0.20545 0.19335 0.21894 1.17428 0.81399 0.74351 0.57768 0.91135 0.93851 0.79577 0.16356 0.21806 0.25550 1.17452 0.81385 0.78071 0.30618 0.92091 0.86394 0.72352 0.04479 0.06228 0.18453 1.17432 0.81426 0.73409 0.63786 0.79434 0.92413 0.91320 0.09079 0.15687 0.12350 1.17419 0.81412 0.73396 0.52579 0.93013 0.87520 0.87494 0.15141 0.06511 0.32024 1.17439 0.81400 0.75392 0.55585 0.91376 0.94484 0.75119 0.06994 0.19608 0.24451 1.17437 0.81402 0.75212 0.54703 0.91745 0.93414 0.76415 0.07317 0.18824 0.25279 1.17424 0.81437 0.73286 0.71259 0.98475 0.75754 0.94973 0.22993 0.08277 0.20887 1.17424 0.81439 0.72593 0.68085 0.91868 0.92138 0.87036 0.21148 0.21403 0.12917 1.17441 0.81414 0.75376 0.53403 0.94094 0.90901 0.75621 0.13433 -0.02066 0.24794 1.17442 0.81414 0.75505 0.53518 0.93523 0.91769 0.74858 0.08344 0.02815 0.24489 0.50777 0.20432 0.51163 0.22826 0.51503 0.26357 0.51400 0.24698 0.50960 0.24073 0.51540 0.23478 0.51617 0.24254 0.51124 0.26049 0.51075 0.25540 0.50747 0.21480 0.50939 0.24005 0.51006 0.27434 0.50830 0.26830 0.51576 0.25380 0.51596 0.25526</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.318839 -0.275279 -0.157869 0.195723 0.235181 0.370379 0.426691 0.396991 -0.589953 -0.592204 0.124783 -0.363351 -0.465113 -0.418472 -0.417489 -0.647654 -0.660503 -0.244122 -0.236768 0.287907 0.260114 0.221399 0.239022 0.249672 0.249820 0.241294 0.228275 0.233844 0.277733 0.250565 0.215601 0.223398 0.230435 0.228787</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">1.04220067e+00 2.20733611e+00 -7.68622033e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6490 5.6105 -0.1954</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2075</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.2068 -116.6814 -116.0452</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.6399 1.2948 0.6954</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">28.1043 -14.3703 -13.7341 8.6399 1.2948 0.6954</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.2499 73.5702 -2.8811 -34.1212 16.0744 0.1770 3.9270 -1.9315 -5.0483 2.3137</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6000.2285 -1568.5020 -210.2604 23.6300 37.2865 63.3251 20.0345 -28.5569 9.4293 -1284.0825 -1294.5450 -283.5953 -0.2501 -4.1195 6.1704</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">-822.8361041</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.756E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.324E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.8948912,-10.6839376,-10.2109535,6.4235715,0.9626415,0.517033</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.0422007 2.2073361 -0.0768622</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.27738832"
                        y3="1.04484234"
                        z3="0.13449118">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018630 -0.000002873 0.000009403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000220 -0.000012995 -0.000003483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003636 0.000004976 0.000011267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000850 -0.000013656 0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016984 0.000013345 -0.000004612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001566 0.000001981 -0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001912 -0.000003395 0.000002344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008687 -0.000010195 -0.000006918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001324 0.000003518 -0.000003118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002696 -0.000003794 0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004588 0.000022673 -0.000003186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003208 -0.000009407 0.000004498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000551 -0.000000229 -0.000002842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002647 0.000001801 -0.000001234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003791 -0.000000047 0.000002667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002304 0.000004808 -0.000007972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001105 0.000002552 -0.000004535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001589 -0.000003247 0.000000789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002905 0.000003187 0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000419 -0.000000278 -0.000002812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000754 0.000000250 0.000003066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000708 0.000001825 -0.000005847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000294 -0.000000586 -0.000001887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000789 0.000001383 -0.000006143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001162 0.000000217 -0.000002200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001055 -0.000000116 0.000004232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000592 -0.000000606 0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000811 -0.000002340 0.000002907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000450 -0.000002514 0.000006758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001159 0.000002986 -0.000003657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001501 0.000000895 0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001105 -0.000000903 0.000000200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000105 0.000001699 0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000280 -0.000000913 0.000003512</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.84707545"
                        y3="-3.12844603"
                        z3="0.19284005"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.57000527"
                        y3="0.91917573"
                        z3="0.28401911"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20324838"
                        y3="-0.94403816"
                        z3="0.10504875"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02167333"
                        y3="0.47560182"
                        z3="0.0779391"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63842762"
                        y3="-0.57713713"
                        z3="-0.02329769"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.42364676"
                        y3="0.86121593"
                        z3="-0.05020044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.39555571"
                        y3="0.2024678"
                        z3="0.20881451"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50877774"
                        y3="-1.44529534"
                        z3="0.05340538"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.08750565"
                        y3="1.36750061"
                        z3="0.00178614"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98432677"
                        y3="-1.85540316"
                        z3="0.17792877"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.86325711"
                        y3="0.21027397"
                        z3="0.40570404"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26965875"
                        y3="-1.18668293"
                        z3="0.21633845"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.98249584"
                        y3="-1.08039704"
                        z3="-0.07503482"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.56256485"
                        y3="1.73148525"
                        z3="-0.1275241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.62777602"
                        y3="2.38514036"
                        z3="0.14688452"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.44356603"
                        y3="-0.24595587"
                        z3="-0.95224889"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.06937647"
                        y3="-0.20878625"
                        z3="-0.15000627"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.855886"
                        y3="1.20869844"
                        z3="-0.17640341"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63109632"
                        y3="-2.53451497"
                        z3="0.07312908"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89907594"
                        y3="2.44560038"
                        z3="-0.01543011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.56667073"
                        y3="0.90439716"
                        z3="0.90156936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.73731029"
                        y3="-0.65328036"
                        z3="1.08336648"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15551954"
                        y3="-1.82215325"
                        z3="0.24301557"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.13928533"
                        y3="-2.16511064"
                        z3="-0.0543088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.40236753"
                        y3="2.81594652"
                        z3="-0.14753951"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.28705714"
                        y3="2.66649642"
                        z3="-0.69679982"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.02662148"
                        y3="2.84367635"
                        z3="1.07218504"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.62395254"
                        y3="2.78713097"
                        z3="-0.0405751"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.76493073"
                        y3="-0.95498756"
                        z3="-1.45648432"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.60357638"
                        y3="0.61556094"
                        z3="-1.6250104"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.41681385"
                        y3="-0.74706664"
                        z3="-0.80133724"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.09092353"
                        y3="-0.60192459"
                        z3="-0.18911607"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71811082"
                        y3="1.88216891"
                        z3="-0.23534852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000059274</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.27739"
                        y3="1.04484"
                        z3="0.13449"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.84708"
                        y3="-3.12845"
                        z3="0.19284"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.57001"
                        y3="0.91918"
                        z3="0.28402"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.20325"
                        y3="-0.94404"
                        z3="0.10505"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.02167"
                        y3="0.4756"
                        z3="0.07794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63843"
                        y3="-0.57714"
                        z3="-0.0233"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.42365"
                        y3="0.86122"
                        z3="-0.0502"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.39556"
                        y3="0.20247"
                        z3="0.20882"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.50878"
                        y3="-1.4453"
                        z3="0.05341"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.08751"
                        y3="1.3675"
                        z3="0.00179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.98433"
                        y3="-1.8554"
                        z3="0.17793"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.86326"
                        y3="0.21027"
                        z3="0.4057"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.26966"
                        y3="-1.18668"
                        z3="0.21634"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.9825"
                        y3="-1.0804"
                        z3="-0.07504"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.56257"
                        y3="1.73149"
                        z3="-0.12752"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.62778"
                        y3="2.38514"
                        z3="0.14689"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.44357"
                        y3="-0.24596"
                        z3="-0.95225"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.06938"
                        y3="-0.20879"
                        z3="-0.15001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.85589"
                        y3="1.2087"
                        z3="-0.1764"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.6311"
                        y3="-2.53452"
                        z3="0.07313"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.89908"
                        y3="2.4456"
                        z3="-0.01543"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.56667"
                        y3="0.9044"
                        z3="0.90157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.73731"
                        y3="-0.65328"
                        z3="1.08337"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.15552"
                        y3="-1.82215"
                        z3="0.24302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.13929"
                        y3="-2.16511"
                        z3="-0.05431"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.40237"
                        y3="2.81595"
                        z3="-0.14754"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.28706"
                        y3="2.6665"
                        z3="-0.6968"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.02662"
                        y3="2.84368"
                        z3="1.07218"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.62395"
                        y3="2.78713"
                        z3="-0.04058"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.76493"
                        y3="-0.95499"
                        z3="-1.45648"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.60358"
                        y3="0.61556"
                        z3="-1.62501"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.41681"
                        y3="-0.74707"
                        z3="-0.80134"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.09092"
                        y3="-0.60193"
                        z3="-0.18912"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.71811"
                        y3="1.88217"
                        z3="-0.23535"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 16 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/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-28143.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=000059274-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000059274</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="34">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000060 0.000013 0.012410 0.002438</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">-9.032423e-08</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">1323.1706048966</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.277388"
                                 y3="1.044842"
                                 z3="0.134491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.847075"
                                 y3="-3.128446"
                                 z3="0.19284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.570005"
                                 y3="0.919176"
                                 z3="0.284019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.203248"
                                 y3="-0.944038"
                                 z3="0.105049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.021673"
                                 y3="0.475602"
                                 z3="0.077939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.638428"
                                 y3="-0.577137"
                                 z3="-0.023298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.423647"
                                 y3="0.861216"
                                 z3="-0.0502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.395556"
                                 y3="0.202468"
                                 z3="0.208815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.508778"
                                 y3="-1.445295"
                                 z3="0.053405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.087506"
                                 y3="1.367501"
                                 z3="0.001786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.984327"
                                 y3="-1.855403"
                                 z3="0.177929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.863257"
                                 y3="0.210274"
                                 z3="0.405704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.269659"
                                 y3="-1.186683"
                                 z3="0.216338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.982496"
                                 y3="-1.080397"
                                 z3="-0.075035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.562565"
                                 y3="1.731485"
                                 z3="-0.127524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.627776"
                                 y3="2.38514"
                                 z3="0.146885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.443566"
                                 y3="-0.245956"
                                 z3="-0.952249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.069376"
                                 y3="-0.208786"
                                 z3="-0.150006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.855886"
                                 y3="1.208698"
                                 z3="-0.176403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.631096"
                                 y3="-2.534515"
                                 z3="0.073129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.899076"
                                 y3="2.4456"
                                 z3="-0.01543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.566671"
                                 y3="0.904397"
                                 z3="0.901569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.73731"
                                 y3="-0.65328"
                                 z3="1.083366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.15552"
                                 y3="-1.822153"
                                 z3="0.243016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.139285"
                                 y3="-2.165111"
                                 z3="-0.054309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.402368"
                                 y3="2.815947"
                                 z3="-0.14754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.287057"
                                 y3="2.666496"
                                 z3="-0.6968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.026621"
                                 y3="2.843676"
                                 z3="1.072185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.623953"
                                 y3="2.787131"
                                 z3="-0.040575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.764931"
                                 y3="-0.954988"
                                 z3="-1.456484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.603576"
                                 y3="0.615561"
                                 z3="-1.62501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.416814"
                                 y3="-0.747067"
                                 z3="-0.801337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.090924"
                                 y3="-0.601925"
                                 z3="-0.189116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.718111"
                                 y3="1.882169"
                                 z3="-0.235349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.195820 0.000000 2.300922 4.879130 0.000000 2.479676 2.425392 4.212011 0.000000 1.419434 3.709055 3.624828 1.431462 0.000000 4.241383 4.324884 6.393593 2.466007 2.822395 0.000000 3.710187 5.164697 6.003243 2.865871 2.436103 1.454549 0.000000 1.401934 3.673287 1.377917 2.842363 2.436129 5.099280 4.870909 0.000000 3.737657 2.898704 5.606955 1.399405 2.429388 1.426776 2.483488 4.240648 0.000000 2.390490 4.898229 4.687543 2.477052 1.391863 2.487490 1.429790 3.678571 2.844636 0.000000 2.915337 1.280507 3.794110 1.498743 2.540791 3.846922 4.364212 2.495467 2.529677 3.835444 0.000000 3.691682 5.227053 1.479814 5.205027 4.903098 7.555087 7.330112 2.475555 6.593015 6.075681 4.400568 0.000000 2.443564 2.407227 2.475908 2.487274 2.834175 4.951595 5.127578 1.394865 3.790780 4.223795 1.449393 2.951965 0.000000 5.676876 5.252715 7.820964 3.785993 4.258245 1.436129 2.490078 6.511978 2.503783 3.791975 5.033285 8.952334 6.259843 0.000000 4.895434 6.570121 7.190464 4.300875 3.762629 2.488901 1.435438 6.160375 3.787177 2.505019 5.799422 8.578630 6.530604 2.843550 0.000000 2.705712 6.175277 1.473497 5.075620 4.119413 6.933207 6.243469 2.507241 6.408210 4.826026 4.997098 2.514646 3.821940 8.365132 7.225204 0.000000 4.494909 5.545061 2.529056 5.787202 5.608099 8.141944 7.995784 3.292342 7.126348 6.794728 4.873647 1.545620 3.510591 9.503496 9.257475 3.380511 0.000000 6.475642 6.606538 8.723507 4.927966 5.098985 2.461960 2.855652 7.484858 3.774677 4.285208 6.282214 9.956989 7.412957 1.395218 2.456753 9.080586 10.543573 0.000000 6.143334 7.174324 8.443426 5.134250 4.896094 2.851275 2.460174 7.331051 4.277806 3.775931 6.604722 9.787617 7.527648 2.452150 1.395842 8.570942 10.430564 1.433714 0.000000 4.612466 2.551160 6.246912 2.137612 3.413366 2.203485 3.489174 4.870669 1.096244 3.940344 2.704184 7.058406 4.129534 2.768663 4.687173 7.201679 7.505981 4.156991 4.947038 0.000000 2.592604 5.844862 4.732053 3.462418 2.158575 3.487456 2.199045 3.992058 3.938977 1.094577 4.699279 6.195040 4.825772 4.684409 2.759837 4.530165 6.953504 4.945228 4.148757 5.034406 0.000000 4.359597 6.248256 2.090039 6.110902 5.664964 8.388920 8.046919 3.320931 7.503493 6.730687 5.397965 1.105658 3.963893 9.802028 9.224210 2.553715 2.185202 10.745719 10.482572 8.019992 6.709849 0.000000 3.969262 4.696106 2.115224 5.044874 4.993313 7.458687 7.406617 2.642150 6.379790 6.259541 4.043488 1.104904 2.669374 8.806778 8.720165 3.367500 2.192815 9.893931 9.853090 6.716861 6.525278 1.774048 0.000000 3.429113 2.652892 2.772790 3.474398 3.924472 5.932185 6.197867 2.162823 4.683337 5.313695 2.172423 2.659623 1.090543 7.183497 7.609094 4.234806 3.024601 8.390848 8.575815 4.842315 5.892390 3.698840 2.138811 0.000000 6.299190 5.084573 8.310261 4.124173 4.893422 2.185222 3.478805 6.955488 2.729341 4.668602 5.138215 9.322008 6.488847 1.096183 3.939724 9.004027 9.814300 2.168279 3.451233 2.538447 5.635523 10.224537 9.076006 7.308913 0.000000 5.011634 7.315014 7.238644 4.943244 4.117907 3.480238 2.188228 6.369708 4.667360 2.734754 6.416427 8.684248 6.951643 3.939962 1.096413 7.049483 9.395390 3.453684 2.167209 5.640350 2.533985 9.230293 8.933366 8.041791 5.036137 0.000000 3.518368 6.797521 2.128214 5.817367 4.895446 7.677050 6.979303 3.235637 7.145722 5.573270 5.667517 2.753280 4.444176 9.100072 7.925584 1.107076 3.144065 9.803523 9.273047 7.916302 5.235364 2.701331 3.793762 4.723516 9.734498 7.710466 0.000000 3.416629 6.822683 2.129179 5.759681 4.794266 7.571322 6.840749 3.222074 7.076286 5.429470 5.668914 2.842352 4.479194 8.992242 7.763505 1.107029 3.956247 9.672044 9.117623 7.869740 5.060026 2.482271 3.568460 4.818329 9.645670 7.528504 1.796810 0.000000 2.208949 6.181086 2.118875 4.683577 3.515188 6.245899 5.402546 2.606692 5.916226 3.973924 4.928411 3.442941 3.997840 7.655333 6.276540 1.097451 4.240399 8.256804 7.645776 6.814564 3.539634 3.618275 4.191175 4.648493 8.382498 6.027339 1.791954 1.791343 0.000000 4.323595 4.774284 2.823064 5.207812 5.226148 7.550266 7.546647 3.118792 6.471444 6.463089 4.216043 2.198920 3.013038 8.856727 8.850450 3.875612 1.103415 9.948733 9.943856 6.763415 6.761776 3.108137 2.557856 2.496093 9.094809 9.090548 3.731036 4.622674 4.537845 0.000000 4.689992 6.320322 2.805706 6.256569 5.879035 8.480486 8.183928 3.718192 7.592745 6.926937 5.540191 2.199120 4.213508 9.857559 9.354458 3.189797 1.104727 10.805882 10.575945 8.071377 6.944370 2.543303 3.113788 3.927461 10.252930 9.387846 2.607898 3.837466 4.013017 1.788393 0.000000 5.522718 6.138513 3.472562 6.684725 6.612273 9.090194 9.016903 4.253533 8.002069 7.837807 5.630212 2.187919 4.292764 10.429970 10.304623 4.299835 1.105033 11.517228 11.458155 8.290266 8.020787 2.519914 2.526190 3.589223 10.677084 10.466081 4.024824 4.702823 5.239762 1.789180 1.787889 0.000000 7.557022 7.393580 9.791382 5.904939 6.169943 3.456565 3.950823 8.533800 4.665421 5.380453 7.194797 11.000344 8.390809 2.165045 3.441104 10.172934 11.565187 1.095285 2.191766 4.867622 6.022696 11.805004 10.902867 9.336617 2.504120 4.348783 10.892328 10.762331 9.351837 10.935285 11.845058 12.523553 0.000000 7.055133 8.269902 9.352336 6.206209 5.875882 3.946847 3.454000 8.297606 5.373442 4.665149 7.685240 10.731800 8.568917 3.437275 2.163495 9.367213 11.385337 2.190943 1.095660 6.025442 4.856842 11.383977 10.838973 9.627677 4.348096 2.498463 10.046467 9.878965 8.393267 10.928623 11.476761 12.429386 2.512340 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.091665"
                                 y3="-1.010277"
                                 z3="-0.126951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.610311"
                                 y3="3.157829"
                                 z3="-0.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.383467"
                                 y3="-0.854696"
                                 z3="-0.25993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.413538"
                                 y3="0.9598"
                                 z3="-0.08274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.21465"
                                 y3="-0.457736"
                                 z3="-0.071899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.84478"
                                 y3="0.561535"
                                 z3="0.025162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.612457"
                                 y3="-0.874301"
                                 z3="0.035782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.199814"
                                 y3="-0.153414"
                                 z3="-0.1836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.725453"
                                 y3="1.444349"
                                 z3="-0.033475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.26987"
                                 y3="-1.363499"
                                 z3="-0.013688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.763151"
                                 y3="1.886476"
                                 z3="-0.136644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.668631"
                                 y3="-0.128553"
                                 z3="-0.364432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.056849"
                                 y3="1.234078"
                                 z3="-0.174867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.195253"
                                 y3="1.047614"
                                 z3="0.074293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.741029"
                                 y3="-1.759347"
                                 z3="0.094952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.458431"
                                 y3="-2.321426"
                                 z3="-0.140454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.234586"
                                 y3="0.317913"
                                 z3="1.002793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.271761"
                                 y3="0.161893"
                                 z3="0.131435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.040983"
                                 y3="-1.253087"
                                 z3="0.141798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.861063"
                                 y3="2.532149"
                                 z3="-0.040605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.068276"
                                 y3="-2.439339"
                                 z3="-0.008496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.383702"
                                 y3="-0.807818"
                                 z3="-0.864184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.536376"
                                 y3="0.741712"
                                 z3="-1.032235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.93496"
                                 y3="1.880633"
                                 z3="-0.187938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.365269"
                                 y3="2.1305"
                                 z3="0.06588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.567604"
                                 y3="-2.84193"
                                 z3="0.102681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.115729"
                                 y3="-2.605103"
                                 z3="0.7040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.868801"
                                 y3="-2.763558"
                                 z3="-1.068694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.458464"
                                 y3="-2.737973"
                                 z3="0.035482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.544054"
                                 y3="1.012285"
                                 z3="1.511259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.400906"
                                 y3="-0.549837"
                                 z3="1.665943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.202525"
                                 y3="0.832738"
                                 z3="0.864419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.298307"
                                 y3="0.541975"
                                 z3="0.168695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.895198"
                                 y3="-1.937747"
                                 z3="0.186821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15NO2/c1-3-17(2)16-10-14(18)13-8-11-6-4-5-7-12(11)9-15(13)19-16/h4-10H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,12,18,19,14,15,9,10,13,6,7,4,11,5,8,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:34OO1NC3C3C3C3C3C3C3C3CC3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;s1s4;;s6;s1s3;s4s6;s5s7;s2s4;s3;s8s11;s6;s7;s3;s12;s14;s15s18;s9;s10;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9337069 0.1934470 0.1629970</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= 10440 NPrTT= 53745 LenC2= 9094 LenP2D= 29613.</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= 220 RedAO= T EigKep= 3.29D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-822.488321614369</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-821.826139644940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.662181969429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.506435153085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.680295508146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.800301788641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.293866635556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.819412526959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019110738318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.834868807687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015456280727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835731831903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000863024216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835873718469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141886566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835945276162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071557693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835964836532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019560370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835983919362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019082830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.835986907611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002988249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110352759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123445149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110243341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110612806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000369465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110732042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110784266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110785661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110785752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-822.836110785784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-822.836110786</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.187572077079e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.562095160647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597331237257e+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=301064287.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167262 IEndB=      167262 NGot=  4160749568 MDV=  3865082102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3865082102 LenY=  3865033261</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160749004 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=300907158.</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= 24310 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 8.84D+02 1.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 2.43D+02 2.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.45D+00 8.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.48D-04 2.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D-07 2.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.03D-11 5.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.25D-15 5.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 105 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 209.68 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">339.555 -4.239 201.757 -5.562 -0.505 87.737</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">603.725 -37.799 501.979 -18.769 -1.769 134.960</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">PT1749.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-27T17:27:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.83352 -18.71271 -14.05148 -10.02241 -9.98150 -9.96358 -9.95427 -9.94265 -9.92676 -9.92117 -9.91827 -9.91493 -9.91257 -9.91089 -9.91014 -9.90993 -9.90976 -9.90351 -9.89424 -1.02289 -0.90559 -0.89002 -0.80250 -0.75726 -0.72930 -0.70997 -0.70528 -0.68776 -0.66115 -0.64594 -0.61184 -0.58194 -0.57033 -0.54563 -0.52814 -0.51620 -0.48979 -0.47491 -0.46017 -0.44265 -0.43124 -0.42316 -0.42059 -0.40336 -0.40147 -0.39645 -0.38887 -0.37811 -0.37640 -0.36444 -0.35772 -0.35595 -0.35001 -0.34349 -0.33434 -0.32635 -0.32454 -0.31387 -0.30783 -0.30013 -0.29238 -0.26175 -0.25536 -0.21615 -0.19639 -0.18307 -0.17623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.08638 -0.05184 -0.03654 -0.01193 0.02217 0.04111 0.06654 0.07371 0.08082 0.09305 0.09917 0.10163 0.10636 0.11770 0.12396 0.12894 0.13189 0.13466 0.13573 0.13712 0.15237 0.15544 0.15970 0.16573 0.18252 0.18479 0.18991 0.20764 0.20979 0.21398 0.21466 0.22475 0.23031 0.23458 0.24389 0.25414 0.25831 0.26040 0.26877 0.27035 0.28169 0.28458 0.29264 0.29908 0.30155 0.31582 0.31901 0.33179 0.33321 0.34240 0.35126 0.35338 0.35684 0.36379 0.37061 0.37400 0.37601 0.37634 0.38422 0.39009 0.39348 0.40553 0.40787 0.41096 0.41936 0.42813 0.43353 0.43897 0.44335 0.45130 0.45911 0.47281 0.49460 0.50445 0.52324 0.53432 0.53731 0.54327 0.55532 0.57190 0.57230 0.60417 0.61027 0.62483 0.64167 0.66698 0.67752 0.68202 0.69938 0.74700 0.76448 0.78353 0.79557 0.80954 0.82286 0.83733 0.84657 0.86237 0.87119 0.88950 0.89748 0.91794 0.93708 0.95111 0.97195 0.97304 0.99643 0.99827 1.00885 1.02660 1.04475 1.05686 1.06240 1.08109 1.09050 1.10714 1.10756 1.13733 1.14015 1.14618 1.16803 1.17994 1.20964 1.22552 1.25849 1.29282 1.34021 1.36659 1.39793 1.42129 1.46340 1.53087 1.70777 1.75457 22.25596 22.43381 22.48961 22.50765 22.53840 22.54146 22.56656 22.57200 22.61501 22.62594 22.67737 22.70516 22.73920 22.76077 22.76421 22.79860 31.52862 41.51787 41.59421</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.318845 -0.275279 -0.157875 0.195629 0.235254 0.370368 0.426690 0.397013 -0.589936 -0.592215 0.124775 -0.363393 -0.465105 -0.418460 -0.417492 -0.647647 -0.660503 -0.244120 -0.236770 0.287907 0.260123 0.221409 0.239037 0.249668 0.249822 0.241297 0.228276 0.233845 0.277732 0.250566 0.215605 0.223402 0.230434 0.228789</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N 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="19">-0.318845 -0.275279 -0.157875 0.195629 0.235254 0.370368 0.426690 0.397013 -0.302029 -0.332092 0.124775 0.097053 -0.215437 -0.168639 -0.176195 0.092205 0.029071 -0.013685 -0.007981</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">1.06885603e+00 -2.19514948e+00 5.65630880e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.39554698e+02 -4.23879271e+00 2.01757439e+02 -5.56174868e+00 -5.04854983e-01 8.77369522e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8072 -6.0638 0.0005 0.0005 0.0010 6.6628 35.2914 64.2749 71.8870</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">35.2176 64.2571 71.8795 78.3514 94.3986 124.6636 143.6914 163.0839 185.4943 206.3289 235.0623 240.5453 296.9818 315.0074 317.4969 374.5843 412.5592 423.4055 463.8679 481.2055 494.2971 512.8901 535.4706 547.3369 605.2222 622.3901 629.1394 638.8611 674.6137 738.4850 745.4317 760.8232 780.5786 788.5920 793.4722 812.3464 847.2338 857.3157 893.9789 898.8615 939.5921 945.1839 972.9324 992.9963 996.5294 1020.2921 1040.7577 1070.4399 1085.3703 1120.2738 1136.6557 1143.5875 1156.8824 1173.0612 1209.9571 1217.5968 1247.1704 1264.7880 1267.2172 1280.5507 1324.9782 1346.8112 1355.1259 1387.8058 1394.1541 1412.5896 1422.1377 1433.6874 1444.1691 1454.3053 1469.2263 1477.5156 1483.2880 1484.8635 1492.4035 1507.3122 1556.8425 1579.4204 1611.5155 1622.7762 1645.5547 2969.3689 2990.1430 3003.6819 3038.3738 3056.0792 3087.4775 3098.2539 3122.4757 3129.8521 3140.6016 3145.1235 3146.4381 3152.6383 3163.7247 3197.4500</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="34">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">253.11028</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00504 0.00293 0.00504 0.99998 0.00272 -0.00295 -0.00271 0.99999</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04481 0.00928 0.00782</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.93371 0.19345 0.16300</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">708999.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="96">50.67 92.45 103.42 112.73 135.82 179.36 206.74 234.64 266.88 296.86 338.20 346.09 427.29 453.22 456.81 538.94 593.58 609.19 667.40 692.35 711.18 737.93 770.42 787.49 870.78 895.48 905.19 919.18 970.62 1062.51 1072.51 1094.65 1123.08 1134.61 1141.63 1168.78 1218.98 1233.48 1286.23 1293.26 1351.86 1359.91 1399.83 1428.70 1433.78 1467.97 1497.42 1540.12 1561.60 1611.82 1635.39 1645.37 1664.49 1687.77 1740.86 1751.85 1794.40 1819.75 1823.24 1842.42 1906.35 1937.76 1949.72 1996.74 2005.87 2032.40 2046.14 2062.75 2077.83 2092.42 2113.89 2125.81 2134.12 2136.38 2147.23 2168.68 2239.95 2272.43 2318.61 2334.81 2367.58 4272.25 4302.14 4321.62 4371.54 4397.01 4442.19 4457.69 4492.54 4503.15 4518.62 4525.13 4527.02 4535.94 4551.89 4600.41</array>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.270044</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.286630</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.287575</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.225568</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-822.566067</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-822.549480</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-822.548536</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-822.610543</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">179.863</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.811</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">130.504</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.486</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.656</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">178.086</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.849</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">54.361</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.511</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.101</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.932</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.953</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.567</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.027</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.754</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.514</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.272</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.076</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.787</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.840</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.799</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.679</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.336</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.323</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.524</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.061</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.443</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.419</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.880</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.330</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.292</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.146</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.550</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.158278e+09</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.436514</scalar>
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               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000059274</scalar>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7168 -5.5795 0.1438</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2074</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9457 -1.1309 0.5526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.6666 -14.3596 -13.3071 -6.9457 -1.1309 0.5526</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.3973 -80.9861 -1.1530 -10.6030 -13.2350 -0.7533 27.0352 0.1102 2.5261 1.4492</array>
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </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:string" dictRef="cc:electronicstate">1-A</scalar>
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