<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234875</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.97201"
                        y3="3.28195"
                        z3="-1.32682"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.06503"
                        y3="0.32783"
                        z3="-1.65176"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.84263"
                        y3="0.96996"
                        z3="-0.53895"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73656"
                        y3="-0.04251"
                        z3="0.15082"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.83249"
                        y3="-0.77139"
                        z3="-1.19323"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.73358"
                        y3="2.08195"
                        z3="-1.1471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.99485"
                        y3="-0.30567"
                        z3="-0.34702"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.50297"
                        y3="-0.95103"
                        z3="-0.59414"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.81566"
                        y3="-0.05118"
                        z3="1.55117"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91347"
                        y3="-0.35682"
                        z3="1.05174"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1544"
                        y3="0.19404"
                        z3="-0.95735"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.33874"
                        y3="-1.86114"
                        z3="0.05763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.65504"
                        y3="-0.96232"
                        z3="2.19853"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.41704"
                        y3="-1.86827"
                        z3="1.45424"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.98411"
                        y3="0.08798"
                        z3="1.83238"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.2226"
                        y3="0.63819"
                        z3="-0.17325"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.13941"
                        y3="0.58656"
                        z3="1.22204"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.15781"
                        y3="1.44984"
                        z3="0.21452"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.50527"
                        y3="1.04935"
                        z3="-2.11142"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.2252"
                        y3="-1.53159"
                        z3="-0.64868"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.19804"
                        y3="-1.29016"
                        z3="-2.11045"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.19524"
                        y3="1.77409"
                        z3="-2.10067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.52083"
                        y3="2.39482"
                        z3="-0.43349"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.43216"
                        y3="-0.94779"
                        z3="-1.68305"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.22908"
                        y3="0.65383"
                        z3="2.13816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01502"
                        y3="-0.74553"
                        z3="1.53078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.22703"
                        y3="0.23278"
                        z3="-2.04235"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.9309"
                        y3="-2.56579"
                        z3="-0.52393"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.71563"
                        y3="-0.96494"
                        z3="3.28553"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.06978"
                        y3="-2.57663"
                        z3="1.96017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.39201"
                        y3="3.21011"
                        z3="-2.10834"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.91801"
                        y3="0.04554"
                        z3="2.91835"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.12197"
                        y3="1.02435"
                        z3="-0.65012"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.97202"
                        y3="0.93276"
                        z3="1.8310"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C15H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/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-27087.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=000234875.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234875</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 31 3 5 19 4 6 18 8 9 7 20 21 22 23 10 11 12 24 13 25 15 26 16 27 14 28 14 29 30 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4326 0.9759 1.5018 1.4913 1.0282 1.5166 1.5492 1.1256 1.4028 1.4026 1.5113 1.115 1.1154 1.1033 1.1076 1.4021 1.4024 1.397 1.0912 1.3978 1.0889 1.3977 1.0899 1.3975 1.0881 1.3988 1.0888 1.3983 1.0887 1.088 1.3985 1.0888 1.3987 1.0888 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 3 3 5 2 2 2 4 4 6 3 3 8 2 2 2 7 7 20 1 1 1 3 3 22 5 5 10 4 4 12 4 4 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 5 19 19 4 6 18 6 18 18 8 9 9 7 20 21 20 21 21 3 22 23 22 23 23 10 11 11 12 24 24 13 25 25 15 26 26 16 27 27 14 28 28 14 29 29 13 30 30 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">110.7778 113.5123 108.5676 108.7165 110.9024 108.2884 111.3021 108.5869 109.8026 107.8569 120.8561 119.437 119.6954 114.0725 108.9602 106.6918 110.826 110.5917 105.2489 110.1672 110.3504 102.8296 112.3112 111.0128 109.7704 120.18 120.1349 119.6811 120.0684 119.5094 120.4187 120.0189 120.2536 119.7266 120.0754 119.9584 119.9661 120.0689 120.1218 119.8087 120.1733 119.8557 119.971 120.2009 119.8279 119.9711 119.8429 120.0764 120.0807 120.1653 119.8787 119.9559 120.1649 119.892 119.9431 119.8443 120.0867 120.0689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">31 31 31 5 5 5 19 19 19 3 3 3 19 19 19 2 2 6 6 18 18 2 2 2 4 4 4 18 18 18 3 3 9 9 3 3 8 8 2 2 20 20 21 21 5 5 11 11 5 5 10 10 4 4 24 24 4 4 25 25 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 11 11 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">3 22 23 4 6 18 4 6 18 7 20 21 7 20 21 8 9 8 9 8 9 1 22 23 1 22 23 1 22 23 12 24 12 24 13 25 13 25 10 11 10 11 10 11 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 17 32 17 32 17 33 17 33 13 30 13 30 12 30 12 30 16 34 16 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-76.6549 47.927 164.9583 60.6777 179.7273 -61.8805 -178.3049 -59.2553 59.1369 68.1831 -56.2342 -169.3974 -52.7506 -177.1679 69.6689 44.6498 -136.5883 -74.22 104.5419 168.0741 -13.164 82.3764 -41.0709 -164.3897 -157.1213 79.4314 -43.8874 -38.1842 -161.6315 75.0497 178.8754 -1.8012 0.1166 179.44 -178.7895 0.8725 -0.013 179.649 -96.8135 82.4594 26.5996 -154.1276 142.9282 -37.799 179.3055 -0.8046 0.0294 179.9193 -179.2871 1.0019 -0.0107 -179.7216 -0.1439 179.905 -179.461 0.5878 -0.0639 179.8717 -179.7277 0.2079 -0.0586 179.9168 -179.9484 0.0269 0.021 -179.9178 179.7329 -0.2059 0.0668 -179.8948 -179.9821 0.0563 0.0372 179.9988 -179.8983 0.0633 0.0686 -179.9816 -179.9067 0.0431 -0.0498 -179.9996 179.8889 -0.0609</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">187</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= 9316 NPrTT= 47379 LenC2= 8569 LenP2D= 28291.</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= 204 RedAO= T EigKep= 9.13D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 28 out of a maximum of 187</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">0.00160 0.00211 0.00362 0.00485 0.00574 0.01202 0.01478 0.01608 0.01909 0.02044 0.02081 0.02089 0.02089 0.02097 0.02105 0.02108 0.02109 0.02111 0.02113 0.02114 0.02115 0.02117 0.02121 0.02144 0.02267 0.05026 0.05240 0.05444 0.06040 0.06172 0.06268 0.06383 0.10297 0.11391 0.12488 0.13443 0.13687 0.15134 0.15648 0.15962 0.15981 0.15999 0.16000 0.16000 0.16001 0.16003 0.16012 0.16017 0.17644 0.18767 0.21994 0.21999 0.22005 0.22017 0.22332 0.23229 0.23458 0.24028 0.24514 0.24992 0.26694 0.30091 0.30676 0.31128 0.31931 0.32488 0.32627 0.33080 0.33357 0.34560 0.34789 0.34876 0.34941 0.34953 0.34956 0.34965 0.35005 0.35034 0.35041 0.35306 0.37710 0.41504 0.41637 0.41656 0.41708 0.42026 0.43366 0.45191 0.45423 0.45548 0.45639 0.45809 0.45955 0.46116 0.47967 0.51424</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.03220344D-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">0.00052621 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="177">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 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 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:double" dictRef="g:lastval" size="177">2.79027 1.86884 2.79362 2.80951 1.94703 2.89268 2.91328 2.10985 2.67930 2.67678 2.89577 2.08953 2.09062 2.09717 2.09507 2.68119 2.68206 2.66861 2.07160 2.67179 2.07456 2.67263 2.07440 2.66925 2.07504 2.67482 2.07162 2.67253 2.07129 2.07119 2.67183 2.07163 2.67478 2.07148 2.07111 1.91465 2.03607 1.90503 1.96205 1.95871 1.87704 1.96374 1.90581 1.89055 1.86508 2.10468 2.10106 2.07661 2.01285 1.88332 1.86239 1.91320 1.91622 1.87019 1.85844 1.93376 1.93746 1.90752 1.91285 1.91292 2.10977 2.10518 2.06770 2.10313 2.06313 2.11670 2.10613 2.08324 2.09380 2.10941 2.08123 2.09250 2.11063 2.08391 2.08864 2.09813 2.09295 2.09210 2.09480 2.09370 2.09467 2.08754 2.09811 2.09752 2.09600 2.09280 2.09438 2.09540 2.09408 2.09369 2.08723 2.09847 2.09748 -3.07574 -1.00324 1.12649 1.17078 -3.01604 -0.96684 -2.86513 -0.76877 1.28044 1.06231 -1.08283 -3.08774 -1.15722 2.98082 0.97592 0.66718 -2.51874 -1.41239 1.68488 2.84574 -0.34018 1.03188 -1.05773 3.12881 -3.12173 1.07184 -1.02481 -1.08047 3.11310 1.01646 3.09352 -0.07081 -0.00436 3.11450 -3.08983 0.05626 0.00814 -3.12895 -1.68591 1.41984 0.44327 -2.73416 2.49323 -0.68420 3.10363 -0.04811 -0.00288 3.12857 -3.10443 0.04076 0.00217 -3.13582 -0.00264 3.13753 -3.12078 0.01938 -0.00493 -3.14014 3.13214 -0.00307 0.00127 3.13789 -3.13011 0.00651 0.00015 -3.13569 3.13813 0.00229 0.00590 3.14082 -3.13426 0.00065 -0.00215 -3.13706 3.13306 -0.00185 0.00110 3.13822 -3.13551 0.00160 -0.00180 -3.13892 3.13404 -0.00308</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="177">-0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="177">-0.00006 -0.00005 -0.00009 -0.00001 -0.00002 -0.00001 0.00005 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00009 0.00012 0.00007 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00006 0.00003 0.00003 -0.00003 0.00000 -0.00006 0.00008 -0.00001 -0.00006 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00040 -0.00048 -0.00052 -0.00011 -0.00010 -0.00010 0.00018 0.00019 0.00019 0.00001 0.00004 0.00003 -0.00031 -0.00028 -0.00029 0.00003 0.00002 0.00004 0.00004 0.00004 0.00004 -0.00002 0.00003 0.00004 0.00000 0.00005 0.00006 -0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 0.00053 0.00045 0.00049 0.00040 0.00056 0.00048 -0.00011 -0.00012 -0.00003 -0.00004 0.00011 0.00011 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="177">-0.00004 0.00001 -0.00002 -0.00006 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 -0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00006 0.00003 -0.00003 -0.00008 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00021 0.00023 0.00026 -0.00013 -0.00012 -0.00016 -0.00006 -0.00005 -0.00009 0.00007 0.00003 0.00003 -0.00001 -0.00005 -0.00005 0.00013 0.00014 0.00010 0.00011 0.00017 0.00018 -0.00005 -0.00013 -0.00003 -0.00005 -0.00012 -0.00002 -0.00007 -0.00015 -0.00005 0.00001 -0.00003 0.00000 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 0.00028 0.00029 0.00033 0.00034 0.00031 0.00031 0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00004 -0.00002 0.00008 0.00002 0.00006 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00004 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="177">-0.00010 -0.00004 -0.00011 -0.00007 -0.00004 -0.00001 0.00006 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00015 0.00014 0.00013 0.00008 0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00003 0.00002 0.00007 0.00003 0.00004 -0.00009 0.00000 -0.00004 -0.00006 0.00007 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00025 -0.00026 -0.00024 -0.00022 -0.00026 0.00011 0.00014 0.00010 0.00008 0.00007 0.00005 -0.00032 -0.00033 -0.00034 0.00015 0.00016 0.00014 0.00015 0.00021 0.00022 -0.00008 -0.00010 0.00001 -0.00005 -0.00007 0.00004 -0.00010 -0.00012 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00081 0.00073 0.00082 0.00074 0.00087 0.00079 -0.00007 -0.00010 0.00000 -0.00003 0.00005 0.00009 -0.00003 0.00001 0.00005 0.00002 0.00005 0.00002 0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 0.00005 0.00002 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00005 -0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="177">2.79017 1.86880 2.79351 2.80944 1.94699 2.89267 2.91334 2.10986 2.67930 2.67679 2.89576 2.08954 2.09061 2.09717 2.09507 2.68122 2.68204 2.66861 2.07160 2.67179 2.07456 2.67261 2.07440 2.66926 2.07504 2.67482 2.07162 2.67253 2.07129 2.07119 2.67184 2.07163 2.67477 2.07148 2.07111 1.91480 2.03622 1.90516 1.96214 1.95874 1.87703 1.96379 1.90583 1.89052 1.86502 2.10467 2.10108 2.07660 2.01280 1.88334 1.86235 1.91322 1.91624 1.87021 1.85850 1.93379 1.93750 1.90743 1.91285 1.91288 2.10970 2.10524 2.06770 2.10314 2.06313 2.11668 2.10614 2.08322 2.09381 2.10941 2.08120 2.09253 2.11063 2.08390 2.08864 2.09812 2.09296 2.09210 2.09480 2.09371 2.09466 2.08754 2.09811 2.09751 2.09599 2.09281 2.09437 2.09541 2.09408 2.09368 2.08723 2.09847 2.09748 -3.07593 -1.00348 1.12623 1.17054 -3.01626 -0.96710 -2.86502 -0.76863 1.28053 1.06239 -1.08277 -3.08768 -1.15754 2.98049 0.97558 0.66734 -2.51858 -1.41224 1.68503 2.84596 -0.33996 1.03180 -1.05784 3.12881 -3.12178 1.07177 -1.02477 -1.08057 3.11298 1.01644 3.09352 -0.07082 -0.00437 3.11448 -3.08987 0.05623 0.00811 -3.12897 -1.68511 1.42057 0.44409 -2.73342 2.49410 -0.68341 3.10356 -0.04822 -0.00288 3.12854 -3.10439 0.04085 0.00214 -3.13581 -0.00259 3.13755 -3.12073 0.01940 -0.00489 -3.14012 3.13217 -0.00306 0.00128 3.13789 -3.13007 0.00654 0.00020 -3.13567 3.13814 0.00227 0.00587 3.14080 -3.13427 0.00066 -0.00215 -3.13708 3.13307 -0.00186 0.00111 3.13824 -3.13550 0.00163 -0.00184 -3.13897 3.13403 -0.00311</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">0.000028 0.000005 0.002517 0.000526</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">-1.588270e-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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 31 3 5 19 4 6 18 8 9 7 20 21 22 23 10 11 12 24 13 25 15 26 16 27 14 28 14 29 30 17 32 17 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4765 0.9889 1.4783 1.4867 1.0303 1.5307 1.5416 1.1165 1.4178 1.4165 1.5324 1.1057 1.1063 1.1098 1.1087 1.4188 1.4193 1.4122 1.0962 1.4139 1.0978 1.4143 1.0977 1.4125 1.0981 1.4155 1.0963 1.4142 1.0961 1.096 1.4139 1.0963 1.4154 1.0962 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 3 3 5 2 2 2 4 4 6 3 3 8 2 2 2 7 7 20 1 1 1 3 3 22 5 5 10 4 4 12 4 4 13 7 7 15 7 7 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">31 5 19 19 4 6 18 6 18 18 8 9 9 7 20 21 20 21 21 3 22 23 22 23 23 10 11 11 12 24 24 13 25 25 15 26 26 16 27 27 14 28 28 14 29 29 13 30 30 17 32 32 17 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">109.7013 116.6584 109.1504 112.4174 112.226 107.5467 112.514 109.1947 108.3207 106.861 120.5892 120.3819 118.981 115.3277 107.9061 106.707 109.6183 109.7911 107.1542 106.4805 110.7965 111.0085 109.2926 109.5982 109.6025 120.8808 120.6177 118.4706 120.5003 118.2086 121.2779 120.6726 119.3608 119.966 120.8602 119.2456 119.8917 120.9303 119.3991 119.6703 120.2139 119.9175 119.8686 120.0231 119.9604 120.0156 119.6072 120.2129 120.1788 120.0917 119.9086 119.9991 120.0577 119.9821 119.9593 119.5892 120.2333 120.1769</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">31 31 31 5 5 5 19 19 19 3 3 3 19 19 19 2 2 6 6 18 18 2 2 2 4 4 4 18 18 18 3 3 9 9 3 3 8 8 2 2 20 20 21 21 5 5 11 11 5 5 10 10 4 4 24 24 4 4 25 25 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 32 32 11 11 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">6 6 6 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">3 22 23 4 6 18 4 6 18 7 20 21 7 20 21 8 9 8 9 8 9 1 22 23 1 22 23 1 22 23 12 24 12 24 13 25 13 25 10 11 10 11 10 11 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 17 32 17 32 17 33 17 33 13 30 13 30 12 30 12 30 16 34 16 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-176.2269 -57.4813 64.5433 67.0808 -172.8064 -55.3956 -164.1599 -44.0472 73.3636 60.8661 -62.0419 -176.9143 -66.3037 170.7884 55.916 38.2268 -144.3129 -80.9238 96.5365 163.049 -19.4907 59.1222 -60.6037 179.2673 -178.8622 61.4118 -58.7171 -61.9065 178.3676 58.2386 177.2458 -4.0571 -0.2496 178.4475 -177.0343 3.2233 0.4665 -179.2759 -96.5958 81.3507 25.3975 -156.656 142.8518 -39.2017 177.8248 -2.7567 -0.1649 179.2536 -177.8709 2.3355 0.1242 -179.6693 -0.151 179.7672 -178.8076 1.1106 -0.2825 -179.9169 179.4583 -0.1761 0.0728 179.7878 -179.3419 0.373 0.0086 -179.6617 179.8016 0.1313 0.3383 179.9555 -179.58 0.0372 -0.123 -179.7403 179.5112 -0.1061 0.063 179.8065 -179.6517 0.0918 -0.1033 -179.8469 179.5671</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.972008"
                                 y3="3.281955"
                                 z3="-1.32682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.065026"
                                 y3="0.327831"
                                 z3="-1.65176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.842629"
                                 y3="0.969959"
                                 z3="-0.538954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.736556"
                                 y3="-0.042505"
                                 z3="0.150822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.832489"
                                 y3="-0.771385"
                                 z3="-1.193233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.733578"
                                 y3="2.081952"
                                 z3="-1.147103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.994852"
                                 y3="-0.305672"
                                 z3="-0.347019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.50297"
                                 y3="-0.951028"
                                 z3="-0.594139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.81566"
                                 y3="-0.051178"
                                 z3="1.551166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.913467"
                                 y3="-0.356816"
                                 z3="1.051739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.154395"
                                 y3="0.19404"
                                 z3="-0.957354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.338741"
                                 y3="-1.861139"
                                 z3="0.057628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.655044"
                                 y3="-0.962322"
                                 z3="2.198532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.417041"
                                 y3="-1.868267"
                                 z3="1.45424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.984108"
                                 y3="0.087977"
                                 z3="1.832383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.222599"
                                 y3="0.638187"
                                 z3="-0.173252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.139414"
                                 y3="0.586555"
                                 z3="1.222036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.157814"
                                 y3="1.449843"
                                 z3="0.214516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.505273"
                                 y3="1.049354"
                                 z3="-2.111421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.225203"
                                 y3="-1.531594"
                                 z3="-0.648677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.19804"
                                 y3="-1.290156"
                                 z3="-2.11045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.195235"
                                 y3="1.774094"
                                 z3="-2.100671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.520828"
                                 y3="2.394819"
                                 z3="-0.433494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.432159"
                                 y3="-0.947792"
                                 z3="-1.68305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.229084"
                                 y3="0.65383"
                                 z3="2.138165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.015017"
                                 y3="-0.745526"
                                 z3="1.530777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.227035"
                                 y3="0.232783"
                                 z3="-2.04235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.930898"
                                 y3="-2.56579"
                                 z3="-0.523929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.715628"
                                 y3="-0.964935"
                                 z3="3.285525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.069783"
                                 y3="-2.576634"
                                 z3="1.960165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.392011"
                                 y3="3.210107"
                                 z3="-2.108344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.918008"
                                 y3="0.045544"
                                 z3="2.918351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.121975"
                                 y3="1.024349"
                                 z3="-0.650124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.972019"
                                 y3="0.932762"
                                 z3="1.831002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.107258 0.000000 2.445976 1.501776 0.000000 3.717525 2.486054 1.516568 0.000000 4.438876 1.491327 2.503274 2.989606 0.000000 1.432583 2.472991 1.549246 2.489565 3.837755 0.000000 4.757451 2.519280 3.116949 3.773660 1.511309 4.499119 0.000000 4.560571 2.949172 2.539679 1.402773 3.393593 3.177531 4.550599 0.000000 4.483785 3.669755 2.521530 1.402603 3.881123 3.440587 4.264725 2.425790 0.000000 5.217678 3.419369 3.447710 3.772680 2.525922 4.907487 1.402057 4.750465 3.774815 0.000000 5.167100 3.296175 4.093081 5.020499 2.525655 5.243329 1.402413 5.783501 5.572634 2.424830 0.000000 5.828339 4.293112 3.821204 2.425513 4.489028 4.424465 5.570496 1.397002 2.797569 5.553101 6.885838 0.000000 5.768414 4.816372 3.809513 2.425448 4.868615 4.616273 5.341587 2.796831 1.397795 4.749007 6.711659 2.420492 0.000000 6.343285 5.070117 4.319253 2.802915 5.125502 5.020484 5.913952 2.423367 2.423970 5.555250 7.297442 1.398823 1.398337 0.000000 5.986060 4.636162 4.587488 5.012917 3.810816 5.925355 2.425568 6.088971 4.810012 1.397683 2.796941 6.850345 5.747802 6.704073 0.000000 5.941731 4.545991 5.089238 6.006654 3.810525 6.205553 2.425680 6.923585 6.317390 2.796913 1.397549 7.967045 7.449091 8.203362 2.420571 0.000000 6.315733 5.099309 5.298003 6.005850 4.314311 6.507001 2.803061 7.055772 5.998161 2.423590 2.423648 7.954235 7.036848 7.948590 1.398512 1.398719 0.000000 2.528886 2.179566 1.125601 2.173381 2.810038 2.176373 2.833924 3.452226 2.605408 2.873180 3.731092 4.594074 3.998877 4.813453 3.787327 4.471819 4.497392 0.000000 2.789707 1.028166 2.072630 3.366853 2.065243 2.647380 2.677322 3.918316 4.473527 3.737099 3.013516 5.286983 5.710529 6.050702 4.756307 4.212371 4.953090 2.451542 0.000000 5.006341 2.132573 2.722145 2.589418 1.115014 4.140407 2.173831 2.789796 3.346052 2.668661 3.413687 3.648173 4.089803 4.219188 4.048484 4.573090 4.827750 3.127422 2.979824 0.000000 5.121268 2.103239 3.426667 3.909199 1.115364 4.570945 2.171130 4.013936 4.901519 3.373781 2.712894 5.060530 5.789737 5.860051 4.542601 4.076665 4.824851 3.840755 2.439925 1.772423 0.000000 2.090161 2.613616 2.217011 2.929102 4.058327 1.103266 4.995753 3.128998 4.100196 5.599991 5.694057 4.379587 5.116888 5.234214 6.718445 6.796604 7.251097 3.101018 2.796088 4.346767 4.572093 0.000000 1.995967 3.433304 2.204019 2.626225 4.674055 1.107649 5.262271 3.349749 3.227854 5.425899 6.109502 4.361578 4.268017 4.747698 6.384359 6.973327 7.097142 2.626163 3.712547 4.796218 5.497381 1.808532 0.000000 4.488842 2.689147 2.741045 2.160207 3.305899 3.155092 4.668589 1.091216 3.412351 5.168442 5.748043 2.164729 3.888003 3.414653 6.539651 7.005756 7.347062 3.810781 3.577793 2.910726 3.671271 2.763911 3.569636 0.000000 4.356518 3.978044 2.723279 2.166089 4.168877 3.617600 4.182170 3.415236 1.088887 3.475249 5.385957 3.886432 2.156143 3.408208 4.262004 5.921464 5.446521 2.341299 4.606888 3.828514 5.265049 4.489562 3.363492 4.314425 0.000000 5.323038 3.528049 3.267648 3.157478 2.730241 4.766597 2.163254 4.115062 2.914664 1.089856 3.413286 4.729690 3.736609 4.572695 2.159401 3.886767 3.410516 2.815621 4.092315 2.447801 3.686279 5.462748 5.120774 4.717268 2.713505 0.000000 5.238454 3.316513 4.400658 5.433509 2.731886 5.369225 2.163875 6.027577 6.198610 3.412693 1.088115 7.204431 7.349300 7.796429 3.885040 2.156160 3.407903 4.246396 2.842454 3.750513 2.537873 5.637380 6.348287 5.792178 6.124621 4.314783 0.000000 6.602710 4.958832 4.694588 3.411362 5.133976 5.178616 6.344600 2.156702 3.886325 6.443516 7.616160 1.088757 3.407449 2.159569 7.772515 8.767437 8.838303 5.559386 5.938772 4.284659 5.518179 4.932873 5.157918 2.491525 4.975188 5.656611 7.834132 0.000000 6.507689 5.750975 4.677454 3.411132 5.717156 5.467736 5.984866 3.885513 2.157057 5.175725 7.335013 3.407458 1.088683 2.159072 5.975553 7.916573 7.325074 4.669546 6.599893 4.944445 6.673763 6.064998 5.015675 4.976684 2.479243 4.128558 8.070689 4.307152 0.000000 7.397536 6.125357 5.407258 3.890948 6.102058 6.067569 6.874603 3.409101 3.409733 6.446093 8.269057 2.160093 2.159701 1.088033 7.541476 9.146045 8.828449 5.879057 7.117355 5.132745 6.780479 6.239644 5.730987 4.313694 4.305479 5.421487 8.783877 2.487997 2.487547 0.000000 0.975878 2.936478 2.772058 4.182238 4.264869 1.999130 4.600009 4.905508 5.104387 5.293798 4.795668 6.252375 6.409342 6.901644 6.056006 5.626187 6.205503 2.923877 2.339654 4.999531 4.772906 2.305170 2.828724 4.650936 5.026737 5.556074 4.686823 6.956657 7.205831 7.972775 0.000000 6.605154 5.464805 5.191329 5.415897 4.682081 6.504777 3.411482 6.535881 4.928099 2.157600 3.885746 7.139053 5.709014 6.777842 1.088805 3.407520 2.159169 4.329372 5.668115 4.739436 5.480075 7.370463 6.806974 7.126282 4.263458 2.484457 4.973843 8.097893 5.735306 7.524836 6.799878 0.000000 6.533860 5.328545 5.965888 6.987069 4.681807 6.954432 3.411704 7.876867 7.357528 3.885676 2.157585 8.967200 8.517261 9.257989 3.407361 1.088763 2.159183 5.367012 4.842515 5.523696 4.784010 7.497184 7.767725 7.875355 6.946063 4.975529 2.481062 9.739586 8.993031 10.211224 6.108026 4.306918 0.000000 7.128955 6.153649 6.279188 6.984206 5.402390 7.426626 3.891146 8.081178 6.864330 3.409546 3.409457 8.945360 7.867561 8.852347 2.159966 2.159963 1.088085 5.403294 5.958868 5.895263 5.892311 8.217994 7.962933 8.408739 6.214968 4.308672 4.305554 9.851269 8.050889 9.699831 7.034029 2.487659 2.487340 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6875233 0.3000142 0.2517666</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.90819 -9.90735 -9.90390 -9.90278 -9.90260 -9.90244 -9.90225 -9.90166 -9.90119 -9.90030 -9.89933 -9.89701 -0.94011 -0.83327 -0.78468 -0.77813 -0.70893 -0.68549 -0.67914 -0.67732 -0.64693 -0.59974 -0.56953 -0.54893 -0.54810 -0.53078 -0.51349 -0.46945 -0.46315 -0.45765 -0.44244 -0.41558 -0.40961 -0.40749 -0.39982 -0.39263 -0.37777 -0.37646 -0.37185 -0.36253 -0.35487 -0.34490 -0.32761 -0.32293 -0.32074 -0.30613 -0.30021 -0.29798 -0.29232 -0.27066 -0.23200 -0.22951 -0.22761 -0.22506 -0.21127 -0.17970</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.03950 -0.03803 -0.03508 -0.03219 0.02768 0.08217 0.09127 0.09611 0.10074 0.10092 0.11956 0.12481 0.12659 0.12923 0.13425 0.13874 0.13964 0.14234 0.14879 0.15326 0.16122 0.17125 0.17616 0.18168 0.18736 0.18931 0.19784 0.21441 0.22457 0.23205 0.24033 0.24531 0.25894 0.26475 0.27372 0.27578 0.28050 0.29176 0.29746 0.30362 0.30937 0.32374 0.33153 0.33362 0.34533 0.35182 0.35694 0.36280 0.36711 0.36992 0.37510 0.37776 0.38607 0.38896 0.39282 0.40247 0.41032 0.41370 0.42479 0.42621 0.43616 0.44177 0.44640 0.45536 0.46847 0.47769 0.48454 0.48893 0.51139 0.51574 0.52680 0.55424 0.56194 0.57249 0.60684 0.61513 0.61923 0.63592 0.65021 0.65299 0.65570 0.66354 0.67219 0.68177 0.69546 0.72770 0.73666 0.73893 0.76452 0.78518 0.81192 0.84664 0.84987 0.88440 0.90668 0.91441 0.92676 0.93792 0.94612 0.95192 0.96504 0.99321 1.01261 1.01587 1.04065 1.05436 1.06453 1.08368 1.10296 1.11469 1.13381 1.16131 1.16941 1.17890 1.19422 1.22811 1.24773 1.27482 1.33044 1.34529 1.37418 1.39302 1.49626 1.52434 1.56435 1.71408 22.30788 22.32616 22.52317 22.53853 22.55990 22.56456 22.58806 22.62866 22.65727 22.67518 22.68837 22.69188 22.70155 22.79888 22.80394 31.52406 41.50013</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|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="204">1.13230 0.85952 0.94488 0.89207 1.16601 1.12564 1.16888 0.36767 0.39169 0.36818 1.15949 0.83080 0.84269 0.80077 1.03290 0.95093 1.02475 0.27985 0.12043 0.27154 1.17436 0.81396 0.72818 0.63546 0.86526 0.88198 0.85138 0.12924 0.07621 0.07245 1.17437 0.81392 0.75591 0.38657 0.82976 0.84595 0.92541 0.01484 0.00342 -0.22254 1.17428 0.81413 0.72383 0.73895 0.87296 0.84996 0.92585 0.12439 0.12959 0.25878 1.17441 0.81411 0.74602 0.62464 0.86228 0.77212 0.95670 0.11693 0.08572 0.26740 1.17438 0.81395 0.75838 0.35965 0.89088 0.78538 0.92152 -0.11431 0.15247 -0.20812 1.17434 0.81400 0.75126 0.53927 0.82999 0.85002 0.95372 0.11856 0.11888 0.23321 1.17435 0.81401 0.75179 0.54283 0.84416 0.86181 0.92690 0.22126 0.21120 0.12273 1.17436 0.81398 0.75430 0.53786 0.91705 0.78879 0.92411 0.17442 0.24005 0.06918 1.17436 0.81404 0.75219 0.53463 0.89991 0.79158 0.93951 0.05337 0.22192 0.21695 1.17438 0.81410 0.75509 0.51854 0.83498 0.85986 0.92752 0.18481 0.17794 -0.00896 1.17438 0.81411 0.75552 0.51130 0.82781 0.84998 0.94452 0.11208 0.08330 0.15547 1.17439 0.81414 0.75511 0.52548 0.83805 0.86019 0.92369 0.18652 0.16551 0.00531 1.17439 0.81411 0.75609 0.51099 0.89662 0.77894 0.94560 -0.00284 0.20329 0.16661 1.17439 0.81412 0.75600 0.51092 0.91301 0.78248 0.92533 0.14583 0.22521 -0.01458 1.17439 0.81415 0.75547 0.51991 0.90957 0.78687 0.92537 0.11755 0.21773 0.02103 0.50772 0.24411 0.51220 0.25325 0.50933 0.24863 0.51164 0.26312 0.51507 0.26893 0.51414 0.25240 0.51503 0.21527 0.51943 0.22925 0.51897 0.22042 0.52065 0.24198 0.51968 0.25069 0.51983 0.25006 0.51960 0.24831 0.49887 0.16855 0.51974 0.24966 0.51980 0.25160 0.51950 0.24774</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9123 -0.9576 -0.4737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4049</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.0360 -109.2714 -88.8797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3768 2.6453 -2.9658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0264 -11.2091 9.1827 -9.3768 2.6453 -2.9658</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.8521 -66.3030 -14.0751 3.7036 -7.8274 -6.4149 -6.9588 4.8041 -14.6937 -0.2880</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3869.6645 -1310.6330 -995.2893 72.1832 -45.0165 172.6916 208.4515 -7.3222 151.4862 -834.6226 -771.6814 -329.8277 62.7039 23.5886 54.8843</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.636121"
                                 y3="2.963511"
                                 z3="-1.765215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.061793"
                                 y3="0.245344"
                                 z3="-1.644251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.788933"
                                 y3="0.889945"
                                 z3="-0.530164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.736482"
                                 y3="-0.079598"
                                 z3="0.18068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.923026"
                                 y3="-0.806499"
                                 z3="-1.278026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.606411"
                                 y3="2.05562"
                                 z3="-1.121431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.077568"
                                 y3="-0.340978"
                                 z3="-0.384439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.47079"
                                 y3="-1.042123"
                                 z3="-0.557272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.932769"
                                 y3="0.007676"
                                 z3="1.580788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.026592"
                                 y3="-0.517909"
                                 z3="1.022385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.204209"
                                 y3="0.316903"
                                 z3="-0.943231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.387645"
                                 y3="-1.896968"
                                 z3="0.092983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.853211"
                                 y3="-0.84346"
                                 z3="2.234493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.585023"
                                 y3="-1.798423"
                                 z3="1.49114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.071554"
                                 y3="-0.047232"
                                 z3="1.851087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.251359"
                                 y3="0.788429"
                                 z3="-0.120852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.187349"
                                 y3="0.608303"
                                 z3="1.281612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.101212"
                                 y3="1.330173"
                                 z3="0.231266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.347296"
                                 y3="0.973792"
                                 z3="-2.24722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.37462"
                                 y3="-1.626681"
                                 z3="-0.778832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.323285"
                                 y3="-1.211524"
                                 z3="-2.226534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.32727"
                                 y3="1.657622"
                                 z3="-1.865445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.156925"
                                 y3="2.57295"
                                 z3="-0.309987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.290051"
                                 y3="-1.116278"
                                 z3="-1.635965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.358675"
                                 y3="0.742579"
                                 z3="2.160026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.166972"
                                 y3="-1.035998"
                                 z3="1.466952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.261961"
                                 y3="0.457143"
                                 z3="-2.030773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.947561"
                                 y3="-2.640349"
                                 z3="-0.486367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.994895"
                                 y3="-0.766826"
                                 z3="3.318673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.296091"
                                 y3="-2.462396"
                                 z3="1.995918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.11739"
                                 y3="3.701195"
                                 z3="-2.214899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.017767"
                                 y3="-0.195422"
                                 z3="2.935953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.116961"
                                 y3="1.289515"
                                 z3="-0.569466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.999931"
                                 y3="0.971164"
                                 z3="1.921317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.780812 0.000000 2.418342 1.478321 0.000000 3.775953 2.498108 1.530739 0.000000 4.108681 1.486729 2.523494 3.119165 0.000000 1.476546 2.436449 1.541643 2.504310 3.822865 0.000000 4.493361 2.551032 3.123017 3.864538 1.532375 4.456292 0.000000 4.568396 2.939789 2.561691 1.417827 3.477498 3.265185 4.605326 0.000000 4.649086 3.736029 2.557905 1.416492 4.122047 3.406254 4.479563 2.441893 0.000000 5.194327 3.472010 3.509934 3.880890 2.567690 4.941427 1.418822 4.795472 4.032938 0.000000 4.735855 3.341155 4.055143 5.082403 2.564744 5.118296 1.419287 5.848207 5.731914 2.438717 0.000000 5.886259 4.320737 3.861153 2.457002 4.653028 4.502282 5.702419 1.412167 2.820975 5.663881 7.030469 0.000000 5.950310 4.901241 3.861252 2.459414 5.157434 4.606669 5.605700 2.824830 1.413852 5.038618 6.938063 2.445724 0.000000 6.478880 5.140117 4.373912 2.844075 5.382815 5.059058 6.140592 2.451427 2.449484 5.774917 7.516278 1.415455 1.414240 0.000000 5.990748 4.703281 4.631632 5.090042 3.870918 5.928002 2.464117 6.124343 5.011919 1.414295 2.821064 6.945049 5.990311 6.892478 0.000000 5.596639 4.606405 5.057903 6.057940 3.867899 6.076216 2.463820 6.980592 6.461316 2.821897 1.412504 8.100090 7.660655 8.408282 2.445161 0.000000 6.172198 5.171811 5.303324 6.064408 4.382832 6.437158 2.850972 7.101846 6.156794 2.450393 2.449777 8.066583 7.251558 8.139165 1.413869 1.415433 0.000000 2.634360 2.167019 1.116484 2.159659 2.809340 2.149811 2.814057 3.444485 2.631504 2.927255 3.651296 4.608059 4.038701 4.848952 3.819360 4.400266 4.473934 0.000000 2.271215 1.030322 2.060662 3.368451 2.107187 2.500945 2.862239 3.855055 4.559137 3.966802 3.208401 5.260000 5.799259 6.092918 5.025951 4.449438 5.228025 2.543827 0.000000 4.802542 2.108052 2.783720 2.787630 1.105732 4.195378 2.169934 2.913272 3.682795 2.683798 3.436731 3.871402 4.484691 4.567388 4.084678 4.614629 4.876217 3.160649 2.986532 0.000000 4.634975 2.092835 3.428601 4.054394 1.106309 4.525328 2.172581 4.148510 5.155971 3.395765 2.742413 5.295550 6.122038 6.185227 4.586831 4.123994 4.880751 3.811849 2.393447 1.779933 0.000000 2.139013 2.678776 2.176875 2.748379 4.120846 1.109773 5.058693 3.003420 3.841155 5.659382 5.765870 4.194632 4.831306 4.979242 6.772476 6.861301 7.310629 3.075508 2.786876 4.389485 4.657137 0.000000 2.140811 3.404055 2.179997 2.730117 4.673743 1.108664 5.140764 3.637088 3.194669 5.369398 5.850855 4.653732 4.316371 4.938869 6.234789 6.654802 6.829557 2.462399 3.547013 4.925996 5.487008 1.812813 0.000000 4.404187 2.611363 2.738810 2.163641 3.247761 3.285276 4.609067 1.096242 3.426139 5.104731 5.720208 2.191678 3.920718 3.452689 6.484536 6.979507 7.310483 3.776598 3.420179 2.845287 3.662518 2.783624 3.922543 0.000000 4.567510 4.049897 2.753805 2.176356 4.407494 3.543079 4.410914 3.435937 1.097808 3.787226 5.534556 3.918749 2.180528 3.443940 4.510673 6.056153 5.616763 2.376257 4.731555 4.153865 5.500303 4.240271 3.176229 4.328090 0.000000 5.449231 3.582077 3.394597 3.316510 2.765336 4.893820 2.177128 4.163031 3.272706 1.097726 3.433607 4.834624 4.097324 4.812829 2.180058 3.919579 3.443945 2.955330 4.301883 2.453625 3.700957 5.529030 5.218267 4.646025 3.165845 0.000000 4.641922 3.352850 4.341531 5.492090 2.762976 5.204141 2.179496 6.106017 6.342761 3.434915 1.098066 7.366779 7.568316 8.023256 3.919118 2.176340 3.442541 4.146074 2.968004 3.774443 2.565393 5.719090 6.066471 5.784148 6.244561 4.341950 0.000000 6.633577 4.976657 4.737281 3.448372 5.264253 5.285491 6.449781 2.177202 3.917213 6.517023 7.752541 1.096252 3.439403 2.179635 7.839384 8.894516 8.936234 5.574446 5.882893 4.449079 5.731626 4.795806 5.515068 2.528183 5.014971 5.705072 7.997304 0.000000 6.732395 5.853049 4.735472 3.450055 6.039977 5.441379 6.294780 3.920895 2.179038 5.527226 7.600473 3.440429 1.096080 2.179981 6.282789 8.170517 7.591129 4.722594 6.721544 5.374247 7.042283 5.761835 5.002347 5.016708 2.509578 4.563163 8.322435 4.346952 0.000000 7.548640 6.205801 5.469866 3.940103 6.379647 6.112668 7.126713 3.444950 3.443672 6.686188 8.521596 2.183150 2.181690 1.096029 7.754753 9.386559 9.050314 5.924069 7.167472 5.496653 7.139409 5.980044 5.936998 4.361973 4.350541 5.670932 9.047768 2.512942 2.513513 0.000000 0.988946 3.658255 3.293834 4.518459 5.035904 2.035371 5.467861 5.203699 5.358560 6.177820 5.634429 6.466824 6.592728 7.075997 6.937593 6.456988 7.066246 3.555008 3.095977 5.716174 5.485602 2.400442 2.445866 4.991827 5.286927 6.419916 5.453117 7.156317 7.355858 8.113259 0.000000 6.740233 5.536807 5.261459 5.496165 4.745416 6.550769 3.454007 6.560776 5.136685 2.179029 3.917309 7.211591 5.948141 6.946505 1.096261 3.440025 2.179620 4.401228 5.946743 4.778531 5.527658 7.420014 6.706523 7.065645 4.542593 2.507982 5.015360 8.136691 6.051866 7.714620 7.669056 0.000000 6.109830 5.391191 5.919525 7.029002 4.741774 6.789353 3.454078 7.937924 7.481002 3.918054 2.178140 9.106087 8.714093 9.460759 3.439426 1.096178 2.180531 5.279408 5.065988 5.571161 4.836636 7.565159 7.390802 7.860603 7.048625 5.015717 2.503854 9.880096 9.227587 10.452922 6.884096 4.347369 0.000000 7.023179 6.233871 6.287075 7.036561 5.478781 7.353783 3.946953 8.124556 7.007611 3.444730 3.443591 9.050990 8.066151 9.030897 2.181903 2.182707 1.095984 5.385798 6.246897 5.952573 5.957057 8.276392 7.665836 8.375889 6.367190 4.350486 4.347847 9.944728 8.300028 9.910143 7.872927 2.513839 2.513771 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6915781 0.2908763 0.2433443</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= 199 200 200 200 200 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="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= 9316 NPrTT= 47379 LenC2= 8546 LenP2D= 28123.</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= 204 RedAO= T EigKep= 9.96D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 199 199 199 200 201 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">-710.511642240007</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.603754075537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092111835531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.772854014855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169099939318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.780834654946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007980640091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785409842664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004575187719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785487751621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077908957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785517806360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030054739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315351233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000202455127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315269296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315738247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315850702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315864973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315865805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315865858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.785315865874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-710.785315866</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.077459402468e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.941113891655e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.378916163503e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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">-3.58909452e-01 -3.76757215e-01 -1.86362675e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007348997 0.025727747 0.000813926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006627986 -0.000774973 0.009218857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003632122 -0.003289396 -0.005347184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012280925 0.006359529 -0.002755558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002863681 -0.013327960 -0.010359950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004463573 -0.000541969 0.012082044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008997824 -0.007871452 -0.005901644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001198261 0.000062793 -0.009097727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001283014 0.002415781 0.002931278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003965669 -0.001096383 0.004857446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088498 0.001373450 -0.003576382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005406114 -0.005699863 -0.005698187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434433 0.000541618 0.010850476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006437226 -0.007005450 0.005221996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790728 0.000106799 0.010791631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008540503 0.004697931 -0.005789661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007744839 0.003157680 0.006230638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007467152 -0.000767164 -0.004012590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002143486 0.002355246 -0.004641335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001847081 0.007117993 -0.002903718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052631 0.003445965 0.003518821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577019 -0.007919573 -0.000359771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000881374 -0.006141229 -0.001379745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866814 0.000282132 -0.002789442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003572825 0.003801420 0.001806332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003461187 -0.002573492 0.001132874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101198 -0.000779849 -0.006558924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870127 -0.003289817 -0.002518308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000357083 -0.000308497 0.005098611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085221 -0.003641886 0.002613375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007345029 0.000592513 -0.009455775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000034541 -0.000165623 0.005038918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004425716 0.001626387 -0.001977772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004147017 0.001529592 0.002916450</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025727747</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005680770</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">-710.796810694756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796833981832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023287076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796834020607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796834048036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796834069592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796834070153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796834070158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796834070184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-710.796834070</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">7.070615787469e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.918102642755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.368119705003e+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=223077879.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      145914 IEndB=      145914 NGot=   939524096 MDV=   720753678</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753678 LenY=   720711621</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=  20910 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="204">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.070615787469D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6916.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T04:46:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.416836 -0.314142 -0.228476 0.472398 -0.612725 -0.420327 0.465813 -0.383242 -0.471047 -0.394113 -0.398460 -0.238257 -0.228475 -0.248379 -0.243806 -0.232723 -0.242043 0.248173 0.234554 0.242033 0.225246 0.216007 0.233463 0.269691 0.251317 0.260607 0.237370 0.229628 0.230113 0.232096 0.332578 0.230605 0.228602 0.232760</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
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                            dictRef="x:d"
                            size="3">4.74246231e-01 4.46662567e-01 -3.69119092e-02</array>
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-710.7968341</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.04E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.028E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9208233,-1.4371268,2.3579501,-0.6616983,-0.4195075,-2.8277933</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4742462 0.4466626 -0.0369119</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.63612053"
                        y3="2.96351084"
                        z3="-1.76521526">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000042872 -0.000008004 0.000003624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019130 0.000006126 0.000028378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000149 -0.000030922 -0.000019787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008888 0.000006043 0.000008729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025179 0.000009989 -0.000009330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000035620 0.000031590 -0.000014041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007696 0.000003742 -0.000019064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001731 0.000003339 0.000006589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001103 -0.000002506 0.000005483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003608 0.000002968 0.000009007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009033 -0.000004285 -0.000003809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002429 0.000001627 0.000005553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004813 0.000002921 0.000005988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003057 0.000001510 0.000009622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005014 -0.000004079 -0.000007300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003633 -0.000003279 -0.000002978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007559 0.000001923 -0.000013084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002140 0.000005998 0.000001502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010160 -0.000014418 -0.000001539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002839 -0.000005747 0.000001168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006804 0.000001281 -0.000002266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004649 -0.000005132 0.000005756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004608 -0.000002326 0.000003390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003726 -0.000002902 0.000005044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004608 0.000003226 0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000424 0.000000628 -0.000002600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003324 -0.000003270 -0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002576 0.000001567 0.000009859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005713 0.000003488 0.000006624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002236 0.000003849 0.000010714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012019 -0.000004716 0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006188 0.000001631 -0.000005075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000430 -0.000002519 -0.000010952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000003275 0.000000656 -0.000009898</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="0.06179298"
                        y3="0.24534381"
                        z3="-1.64425077"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.78893307"
                        y3="0.88994497"
                        z3="-0.53016369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73648241"
                        y3="-0.07959845"
                        z3="0.18068001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.92302624"
                        y3="-0.80649864"
                        z3="-1.278026"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60641123"
                        y3="2.05561954"
                        z3="-1.12143081"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.07756773"
                        y3="-0.34097801"
                        z3="-0.3844388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47078983"
                        y3="-1.04212256"
                        z3="-0.55727169"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93276935"
                        y3="0.0076761"
                        z3="1.5807882"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02659165"
                        y3="-0.51790865"
                        z3="1.02238515"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20420886"
                        y3="0.31690315"
                        z3="-0.94323122"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.38764479"
                        y3="-1.89696813"
                        z3="0.09298277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85321128"
                        y3="-0.84346037"
                        z3="2.23449316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58502265"
                        y3="-1.79842273"
                        z3="1.49114019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07155441"
                        y3="-0.04723176"
                        z3="1.85108664"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.25135885"
                        y3="0.7884294"
                        z3="-0.12085241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.1873495"
                        y3="0.60830329"
                        z3="1.28161221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.10121168"
                        y3="1.33017314"
                        z3="0.23126553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.34729641"
                        y3="0.97379245"
                        z3="-2.24721983"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3746196"
                        y3="-1.62668127"
                        z3="-0.7788323"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.32328451"
                        y3="-1.21152376"
                        z3="-2.2265341"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.32726993"
                        y3="1.6576217"
                        z3="-1.8654446"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.15692513"
                        y3="2.57295016"
                        z3="-0.30998744"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.29005113"
                        y3="-1.11627754"
                        z3="-1.63596535"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.35867487"
                        y3="0.74257858"
                        z3="2.16002609"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.16697152"
                        y3="-1.03599775"
                        z3="1.4669517"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.26196123"
                        y3="0.45714332"
                        z3="-2.03077299"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94756145"
                        y3="-2.64034916"
                        z3="-0.4863674"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.99489524"
                        y3="-0.76682576"
                        z3="3.31867263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.29609108"
                        y3="-2.46239612"
                        z3="1.99591778"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.11738988"
                        y3="3.70119502"
                        z3="-2.21489906"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.01776693"
                        y3="-0.19542231"
                        z3="2.93595309"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.11696061"
                        y3="1.2895151"
                        z3="-0.56946576"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.99993145"
                        y3="0.97116441"
                        z3="1.92131734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234875</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-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(C15H17NO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.63612"
                        y3="2.96351"
                        z3="-1.76522"/>
                  <atom elementType="N"
                        id="a2"
                        x3="0.06179"
                        y3="0.24534"
                        z3="-1.64425"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.78893"
                        y3="0.88995"
                        z3="-0.53016"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73648"
                        y3="-0.0796"
                        z3="0.18068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.92303"
                        y3="-0.8065"
                        z3="-1.27803"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.60641"
                        y3="2.05562"
                        z3="-1.12143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.07757"
                        y3="-0.34098"
                        z3="-0.38444"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.47079"
                        y3="-1.04212"
                        z3="-0.55727"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93277"
                        y3="0.00768"
                        z3="1.58079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02659"
                        y3="-0.51791"
                        z3="1.02239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.20421"
                        y3="0.3169"
                        z3="-0.94323"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.38765"
                        y3="-1.89697"
                        z3="0.09298"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85321"
                        y3="-0.84346"
                        z3="2.23449"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.58502"
                        y3="-1.79842"
                        z3="1.49114"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.07155"
                        y3="-0.04723"
                        z3="1.85109"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.25136"
                        y3="0.78843"
                        z3="-0.12085"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.18735"
                        y3="0.6083"
                        z3="1.28161"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.10121"
                        y3="1.33017"
                        z3="0.23127"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.3473"
                        y3="0.97379"
                        z3="-2.24722"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.37462"
                        y3="-1.62668"
                        z3="-0.77883"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.32329"
                        y3="-1.21152"
                        z3="-2.22653"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.32727"
                        y3="1.65762"
                        z3="-1.86545"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.15693"
                        y3="2.57295"
                        z3="-0.30999"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.29005"
                        y3="-1.11628"
                        z3="-1.63597"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.35868"
                        y3="0.74258"
                        z3="2.16003"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.16697"
                        y3="-1.0360"
                        z3="1.46695"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.26196"
                        y3="0.45714"
                        z3="-2.03077"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.94756"
                        y3="-2.64035"
                        z3="-0.48637"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9949"
                        y3="-0.76683"
                        z3="3.31867"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.29609"
                        y3="-2.4624"
                        z3="1.99592"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.11739"
                        y3="3.7012"
                        z3="-2.2149"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.01777"
                        y3="-0.19542"
                        z3="2.93595"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.11696"
                        y3="1.28952"
                        z3="-0.56947"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.99993"
                        y3="0.97116"
                        z3="1.92132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C15H17NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</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/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/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-8216.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=000234875-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234875</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000196 0.000053 0.050351 0.014618</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">-3.389178e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1132.1245253946</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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="0.636121"
                                 y3="2.963511"
                                 z3="-1.765215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.061793"
                                 y3="0.245344"
                                 z3="-1.644251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.788933"
                                 y3="0.889945"
                                 z3="-0.530164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.736482"
                                 y3="-0.079598"
                                 z3="0.18068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.923026"
                                 y3="-0.806499"
                                 z3="-1.278026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.606411"
                                 y3="2.05562"
                                 z3="-1.121431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.077568"
                                 y3="-0.340978"
                                 z3="-0.384439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.47079"
                                 y3="-1.042123"
                                 z3="-0.557272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.932769"
                                 y3="0.007676"
                                 z3="1.580788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.026592"
                                 y3="-0.517909"
                                 z3="1.022385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.204209"
                                 y3="0.316903"
                                 z3="-0.943231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.387645"
                                 y3="-1.896968"
                                 z3="0.092983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.853211"
                                 y3="-0.84346"
                                 z3="2.234493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.585023"
                                 y3="-1.798423"
                                 z3="1.49114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.071554"
                                 y3="-0.047232"
                                 z3="1.851087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.251359"
                                 y3="0.788429"
                                 z3="-0.120852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.187349"
                                 y3="0.608303"
                                 z3="1.281612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.101212"
                                 y3="1.330173"
                                 z3="0.231266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.347296"
                                 y3="0.973792"
                                 z3="-2.24722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.37462"
                                 y3="-1.626681"
                                 z3="-0.778832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.323285"
                                 y3="-1.211524"
                                 z3="-2.226534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.32727"
                                 y3="1.657622"
                                 z3="-1.865445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.156925"
                                 y3="2.57295"
                                 z3="-0.309987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.290051"
                                 y3="-1.116278"
                                 z3="-1.635965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.358675"
                                 y3="0.742579"
                                 z3="2.160026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.166972"
                                 y3="-1.035998"
                                 z3="1.466952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.261961"
                                 y3="0.457143"
                                 z3="-2.030773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.947561"
                                 y3="-2.640349"
                                 z3="-0.486367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.994895"
                                 y3="-0.766826"
                                 z3="3.318673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.296091"
                                 y3="-2.462396"
                                 z3="1.995918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.11739"
                                 y3="3.701195"
                                 z3="-2.214899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.017767"
                                 y3="-0.195422"
                                 z3="2.935953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.116961"
                                 y3="1.289515"
                                 z3="-0.569466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.999931"
                                 y3="0.971164"
                                 z3="1.921317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.780812 0.000000 2.418342 1.478321 0.000000 3.775952 2.498108 1.530739 0.000000 4.108682 1.486729 2.523494 3.119165 0.000000 1.476545 2.436449 1.541644 2.504310 3.822865 0.000000 4.493362 2.551032 3.123017 3.864538 1.532376 4.456292 0.000000 4.568396 2.939789 2.561692 1.417828 3.477498 3.265186 4.605327 0.000000 4.649085 3.736029 2.557905 1.416491 4.122046 3.406255 4.479562 2.441894 0.000000 5.194328 3.472010 3.509935 3.880890 2.567690 4.941428 1.418822 4.795473 4.032939 0.000000 4.735855 3.341155 4.055143 5.082403 2.564745 5.118296 1.419287 5.848207 5.731914 2.438717 0.000000 5.886259 4.320738 3.861153 2.457003 4.653028 4.502283 5.702420 1.412167 2.820974 5.663882 7.030470 0.000000 5.950309 4.901241 3.861252 2.459414 5.157434 4.606669 5.605700 2.824830 1.413852 5.038618 6.938062 2.445724 0.000000 6.478880 5.140118 4.373913 2.844076 5.382815 5.059059 6.140593 2.451427 2.449484 5.774917 7.516278 1.415455 1.414241 0.000000 5.990748 4.703281 4.631632 5.090041 3.870918 5.928002 2.464117 6.124343 5.011918 1.414295 2.821064 6.945049 5.990310 6.892478 0.000000 5.596639 4.606405 5.057903 6.057940 3.867900 6.076216 2.463819 6.980592 6.461315 2.821896 1.412504 8.100090 7.660654 8.408282 2.445161 0.000000 6.172198 5.171810 5.303323 6.064407 4.382832 6.437158 2.850971 7.101846 6.156793 2.450392 2.449776 8.066583 7.251557 8.139164 1.413869 1.415432 0.000000 2.634361 2.167019 1.116484 2.159658 2.809340 2.149811 2.814058 3.444486 2.631503 2.927256 3.651297 4.608058 4.038700 4.848952 3.819360 4.400267 4.473933 0.000000 2.271215 1.030321 2.060662 3.368451 2.107187 2.500945 2.862239 3.855055 4.559136 3.966803 3.208402 5.260000 5.799259 6.092918 5.025952 4.449439 5.228025 2.543828 0.000000 4.802542 2.108052 2.783720 2.787630 1.105732 4.195378 2.169933 2.913272 3.682794 2.683798 3.436731 3.871402 4.484691 4.567389 4.084677 4.614629 4.876216 3.160649 2.986531 0.000000 4.634976 2.092835 3.428601 4.054394 1.106309 4.525329 2.172581 4.148510 5.155971 3.395765 2.742413 5.295550 6.122038 6.185227 4.586830 4.123994 4.880750 3.811849 2.393447 1.779933 0.000000 2.139013 2.678776 2.176875 2.748380 4.120847 1.109773 5.058693 3.003421 3.841155 5.659383 5.765871 4.194633 4.831306 4.979242 6.772476 6.861302 7.310629 3.075509 2.786876 4.389486 4.657138 0.000000 2.140811 3.404055 2.179997 2.730117 4.673743 1.108665 5.140764 3.637089 3.194668 5.369398 5.850855 4.653732 4.316370 4.938869 6.234788 6.654802 6.829556 2.462398 3.547013 4.925996 5.487008 1.812813 0.000000 4.404188 2.611363 2.738810 2.163641 3.247760 3.285277 4.609067 1.096241 3.426138 5.104731 5.720208 2.191678 3.920717 3.452689 6.484535 6.979507 7.310482 3.776598 3.420179 2.845287 3.662518 2.783625 3.922543 0.000000 4.567509 4.049897 2.753806 2.176356 4.407494 3.543079 4.410914 3.435938 1.097808 3.787227 5.534556 3.918749 2.180528 3.443940 4.510673 6.056153 5.616763 2.376257 4.731555 4.153865 5.500303 4.240271 3.176228 4.328089 0.000000 5.449231 3.582078 3.394598 3.316510 2.765336 4.893821 2.177128 4.163032 3.272707 1.097726 3.433607 4.834625 4.097324 4.812830 2.180057 3.919579 3.443945 2.955330 4.301883 2.453625 3.700957 5.529031 5.218267 4.646025 3.165846 0.000000 4.641923 3.352849 4.341531 5.492090 2.762976 5.204140 2.179495 6.106017 6.342761 3.434914 1.098067 7.366779 7.568315 8.023256 3.919118 2.176340 3.442541 4.146075 2.968004 3.774443 2.565392 5.719090 6.066471 5.784148 6.244561 4.341950 0.000000 6.633576 4.976657 4.737280 3.448372 5.264252 5.285491 6.449781 2.177202 3.917212 6.517023 7.752540 1.096252 3.439403 2.179635 7.839383 8.894516 8.936232 5.574446 5.882892 4.449079 5.731626 4.795806 5.515068 2.528183 5.014970 5.705072 7.997303 0.000000 6.732395 5.853050 4.735473 3.450056 6.039977 5.441380 6.294781 3.920896 2.179039 5.527226 7.600473 3.440429 1.096081 2.179982 6.282788 8.170517 7.591128 4.722593 6.721544 5.374247 7.042283 5.761836 5.002347 5.016708 2.509578 4.563164 8.322435 4.346952 0.000000 7.548640 6.205801 5.469866 3.940103 6.379646 6.112668 7.126713 3.444950 3.443672 6.686188 8.521596 2.183150 2.181691 1.096029 7.754752 9.386558 9.050314 5.924068 7.167472 5.496653 7.139410 5.980044 5.936997 4.361973 4.350541 5.670932 9.047768 2.512942 2.513513 0.000000 0.988946 3.658255 3.293834 4.518459 5.035904 2.035370 5.467861 5.203699 5.358560 6.177821 5.634429 6.466823 6.592727 7.075997 6.937593 6.456989 7.066246 3.555009 3.095978 5.716174 5.485603 2.400441 2.445866 4.991828 5.286927 6.419917 5.453118 7.156317 7.355859 8.113259 0.000000 6.740233 5.536807 5.261459 5.496165 4.745416 6.550769 3.454007 6.560776 5.136685 2.179029 3.917309 7.211591 5.948141 6.946505 1.096261 3.440025 2.179619 4.401227 5.946744 4.778531 5.527658 7.420015 6.706523 7.065645 4.542593 2.507982 5.015360 8.136691 6.051866 7.714620 7.669056 0.000000 6.109831 5.391192 5.919526 7.029002 4.741774 6.789353 3.454078 7.937925 7.481002 3.918055 2.178140 9.106088 8.714093 9.460760 3.439427 1.096179 2.180532 5.279409 5.065989 5.571161 4.836636 7.565160 7.390802 7.860603 7.048626 5.015718 2.503854 9.880096 9.227587 10.452922 6.884096 4.347369 0.000000 7.023179 6.233870 6.287074 7.036560 5.478780 7.353782 3.946952 8.124555 7.007610 3.444730 3.443590 9.050990 8.066150 9.030897 2.181903 2.182706 1.095984 5.385798 6.246897 5.952571 5.957056 8.276392 7.665835 8.375888 6.367190 4.350485 4.347847 9.944726 8.300027 9.910143 7.872926 2.513838 2.513771 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17NO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.001723"
                                 y3="3.259667"
                                 z3="-1.101638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="0.047688"
                                 y3="1.380991"
                                 z3="0.948088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.60759"
                                 y3="1.048577"
                                 z3="-0.3347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.759143"
                                 y3="0.055936"
                                 z3="-0.156509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.795088"
                                 y3="0.284846"
                                 z3="1.619074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.156744"
                                 y3="2.360448"
                                 z3="-0.929754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.96384"
                                 y3="-0.298022"
                                 z3="0.817539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.617978"
                                 y3="0.141566"
                                 z3="0.968349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.014767"
                                 y3="-0.929146"
                                 z3="-1.14176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.800718"
                                 y3="-1.476486"
                                 z3="0.044447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.223853"
                                 y3="0.354941"
                                 z3="0.798038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.714457"
                                 y3="-0.738321"
                                 z3="1.101572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.114262"
                                 y3="-1.808777"
                                 z3="-1.013955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.968924"
                                 y3="-1.714714"
                                 z3="0.108891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.866673"
                                 y3="-1.988567"
                                 z3="-0.731274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.292472"
                                 y3="-0.15213"
                                 z3="0.025964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.116217"
                                 y3="-1.327114"
                                 z3="-0.743318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.106168"
                                 y3="0.627445"
                                 z3="-1.082852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.619848"
                                 y3="2.229039"
                                 z3="0.825574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.074989"
                                 y3="-0.518108"
                                 z3="1.862727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.165409"
                                 y3="0.693144"
                                 z3="2.57828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.896058"
                                 y3="2.79996"
                                 z3="-0.228441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.645531"
                                 y3="2.151532"
                                 z3="-1.902678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.393396"
                                 y3="0.891375"
                                 z3="1.735872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.346753"
                                 y3="-1.008815"
                                 z3="-2.009281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.835273"
                                 y3="-1.998672"
                                 z3="0.059904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.368593"
                                 y3="1.265106"
                                 z3="1.395031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.370154"
                                 y3="-0.666163"
                                 z3="1.977142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.300395"
                                 y3="-2.56763"
                                 z3="-1.78265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.819513"
                                 y3="-2.398093"
                                 z3="0.212666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.306151"
                                 y3="4.141758"
                                 z3="-1.425894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.72448"
                                 y3="-2.902282"
                                 z3="-1.320081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.260821"
                                 y3="0.36159"
                                 z3="0.026667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.944801"
                                 y3="-1.723673"
                                 z3="-1.341123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H17NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.1665999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6915780 0.2908763 0.2433443</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= 9316 NPrTT= 47379 LenC2= 8546 LenP2D= 28123.</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= 204 RedAO= T EigKep= 9.96D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 200 201 201 201 201 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">-710.540561973274</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.624365554153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083803580879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.783032681815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158667127662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.791921535418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008888853603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796507382267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004585846849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796596373585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088991318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796626561197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030187611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796883083533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000256522336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796883974558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000891025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796883883223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000091336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796884208027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796884219283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796884219981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796884220046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-710.796884220006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-710.796884220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.070614147687e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.918102554175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.368119729791e+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=223078219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146254 IEndB=      146254 NGot=   939524096 MDV=   720753338</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   720753338 LenY=   720711281</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=  20910 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= 939523548 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=222941982.</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= 20910 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= 8.72D-15 1.00D-09 XBig12= 3.11D+02 6.33D+00.</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= 8.72D-15 1.00D-09 XBig12= 5.16D+01 1.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 2.19D-01 6.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 3.81D-05 5.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.21D-08 9.54D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 7.77D-13 6.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 4.95D-16 1.91D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 480 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 163.37 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">198.309 22.168 158.114 -20.773 24.444 133.680</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">330.711 57.446 294.003 -56.628 79.398 263.864</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">PT2362.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T04:56:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.76392 -13.97311 -9.94451 -9.92712 -9.91438 -9.90916 -9.90477 -9.90393 -9.90353 -9.90332 -9.90250 -9.90070 -9.90046 -9.89998 -9.89841 -9.89741 -9.89687 -0.92893 -0.82100 -0.77261 -0.76498 -0.70341 -0.67512 -0.66997 -0.66686 -0.64651 -0.59096 -0.56139 -0.54297 -0.53851 -0.52187 -0.50502 -0.46826 -0.45233 -0.44694 -0.43543 -0.42116 -0.40276 -0.39861 -0.39473 -0.38786 -0.37011 -0.36750 -0.36626 -0.35792 -0.34568 -0.34188 -0.32136 -0.31473 -0.31077 -0.30025 -0.29378 -0.29303 -0.28753 -0.28222 -0.22620 -0.22107 -0.21967 -0.21889 -0.21506 -0.16617</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.03769 -0.03672 -0.03236 -0.02985 0.03457 0.08916 0.09415 0.09742 0.10239 0.10680 0.11440 0.12144 0.12845 0.13140 0.13658 0.14004 0.14319 0.14542 0.15005 0.15566 0.15855 0.17155 0.17406 0.18218 0.18722 0.19793 0.20055 0.21093 0.21786 0.22731 0.23765 0.24768 0.25891 0.26776 0.27186 0.28047 0.28572 0.29300 0.29533 0.30239 0.30798 0.32372 0.32745 0.33591 0.34591 0.34962 0.35423 0.35751 0.36070 0.36834 0.37135 0.38014 0.38314 0.38539 0.39391 0.40164 0.40996 0.41648 0.42070 0.42247 0.43565 0.44262 0.44615 0.45668 0.47275 0.47329 0.48323 0.49026 0.50670 0.51320 0.52282 0.54369 0.55435 0.56294 0.60440 0.61615 0.61973 0.62426 0.63601 0.64267 0.65388 0.65698 0.65961 0.69034 0.70038 0.72320 0.72826 0.73394 0.75833 0.79180 0.80504 0.85757 0.87191 0.89073 0.90343 0.91652 0.92563 0.93799 0.94409 0.95334 0.97161 0.99463 1.00388 1.02306 1.03647 1.05660 1.06747 1.07265 1.10889 1.12572 1.13982 1.15579 1.16194 1.18231 1.18901 1.22933 1.25953 1.26639 1.31059 1.32768 1.37457 1.39026 1.50000 1.51520 1.55969 1.66416 22.31187 22.33137 22.51651 22.54156 22.56032 22.56185 22.58633 22.63006 22.65510 22.67081 22.67953 22.68651 22.69639 22.78345 22.78762 31.53867 41.47660</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="34">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.464948 -0.345660 -0.196384 0.458734 -0.601343 -0.393977 0.458564 -0.380929 -0.448509 -0.383457 -0.374645 -0.236103 -0.227307 -0.243296 -0.237927 -0.229699 -0.240771 0.245025 0.290159 0.229055 0.221179 0.217740 0.208868 0.272300 0.237240 0.240964 0.225910 0.224409 0.224627 0.226940 0.350931 0.224106 0.222484 0.225720</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.114017 -0.055501 0.048641 0.458734 -0.151109 0.032631 0.458564 -0.108628 -0.211269 -0.142494 -0.148736 -0.011694 -0.002680 -0.016356 -0.013820 -0.007215 -0.015051</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.79191599e-01 3.83869671e-01 -3.66845792e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98308894e+02 2.21678040e+01 1.58114357e+02 -2.07730315e+01 2.44443944e+01 1.33680232e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.2521 0.0007 0.0008 0.0009 8.2115 13.7339 20.4304 33.3439 44.5639</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               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">19.2375 33.3190 44.3606 58.0040 86.2115 114.6532 129.3570 185.5558 224.3992 246.1800 252.5015 309.0738 334.3413 350.1210 401.7238 407.4701 432.6887 472.3303 515.1857 538.3649 602.3772 615.9470 616.8013 618.4325 703.3804 709.4141 720.7687 753.4091 767.7446 793.6841 811.7796 854.0359 865.4977 887.8121 924.1936 930.9353 966.6999 974.5555 978.7424 987.3991 989.4114 990.1781 993.2706 1002.3071 1022.4878 1024.3384 1026.3856 1061.6618 1077.5890 1099.5466 1124.8658 1168.4559 1170.9998 1176.3698 1186.5524 1195.8369 1198.2737 1206.4234 1214.9479 1256.4044 1292.3595 1325.1834 1326.9537 1338.4169 1353.4759 1383.6048 1388.2786 1401.4563 1438.9417 1441.7721 1456.2955 1464.1512 1464.9991 1481.4954 1483.4257 1592.1204 1593.8846 1610.0360 1613.0747 2896.7549 2960.0126 2993.4227 3025.2592 3051.4975 3108.2468 3110.6288 3113.3550 3121.6235 3127.9161 3133.9165 3139.7820 3144.7502 3158.9504 3160.2617 3436.6025 3583.8066</array>
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                        y3="1.657622"
                        z3="-1.865445"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.156925"
                        y3="2.57295"
                        z3="-0.309987"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.290051"
                        y3="-1.116278"
                        z3="-1.635965"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.358675"
                        y3="0.742579"
                        z3="2.160026"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.166972"
                        y3="-1.035998"
                        z3="1.466952"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.261961"
                        y3="0.457143"
                        z3="-2.030773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.947561"
                        y3="-2.640349"
                        z3="-0.486367"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.994895"
                        y3="-0.766826"
                        z3="3.318673"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.296091"
                        y3="-2.462396"
                        z3="1.995918"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.11739"
                        y3="3.701195"
                        z3="-2.214899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.017767"
                        y3="-0.195422"
                        z3="2.935953"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.116961"
                        y3="1.289515"
                        z3="-0.569466"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.999931"
                        y3="0.971164"
                        z3="1.921317"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.1665999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17NO/c17-12-15(14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,14,15,16,12,13,10,11,8,9,5,6,7,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:34ONCC3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s1s3;s5;s4;s4;s7;s7;s8;s9;s12s13;s10;s11;s15s16;s3;s2;s5;s5;s6;s6;s8;s9;s10;s11;s12;s13;s14;s1;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
