<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080778</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.1411"
                        y3="0.7971"
                        z3="-0.0921"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.4566"
                        y3="-0.3502"
                        z3="0.0229"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.3711"
                        y3="-0.7320"
                        z3="0.2039"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1788"
                        y3="0.2386"
                        z3="-0.0773"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.6500"
                        y3="0.4484"
                        z3="-0.1736"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5932"
                        y3="-1.7585"
                        z3="0.3374"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0360"
                        y3="-0.5380"
                        z3="0.1131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.0582"
                        y3="1.5976"
                        z3="-0.3671"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.2276"
                        y3="0.0445"
                        z3="0.0136"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.1110"
                        y3="1.0768"
                        z3="1.1307"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5748"
                        y3="-2.6067"
                        z3="-0.9229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.2053"
                        y3="2.1802"
                        z3="-0.4665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3482"
                        y3="1.4036"
                        z3="-0.2762"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7114"
                        y3="-0.3274"
                        z3="0.1442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.6540"
                        y3="-1.4741"
                        z3="0.4100"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.4602"
                        y3="-0.2062"
                        z3="-0.5227"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.5581"
                        y3="1.1893"
                        z3="-0.9745"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5655"
                        y3="-1.9205"
                        z3="0.8224"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8748"
                        y3="-2.1156"
                        z3="1.0825"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.0748"
                        y3="-1.6015"
                        z3="0.3231"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9037"
                        y3="2.2609"
                        z3="-0.5091"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.3646"
                        y3="1.7700"
                        z3="1.5310"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2983"
                        y3="0.3137"
                        z3="1.8935"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0402"
                        y3="1.6338"
                        z3="0.9746"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.6213"
                        y3="-2.5227"
                        z3="-1.4533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.3676"
                        y3="-2.3036"
                        z3="-1.6151"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7302"
                        y3="-3.6607"
                        z3="-0.6719"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.2988"
                        y3="3.2396"
                        z3="-0.6881"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.2904"
                        y3="1.9254"
                        z3="-0.3678"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.2008"
                        y3="-1.7138"
                        z3="0.4118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.5234"
                        y3="-2.2444"
                        z3="-0.3552"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6876"
                        y3="-1.1183"
                        z3="0.3837"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.4512"
                        y3="-1.9005"
                        z3="1.3965"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/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-32442.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=000080778.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080778</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">14 4 5 6 9 14 30 7 8 10 16 17 11 18 19 9 20 12 21 13 22 23 24 25 26 27 13 28 29 15 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2268 1.4105 1.4493 1.4494 1.3953 1.4013 1.0179 1.3948 1.3948 1.5194 1.0985 1.0949 1.5193 1.0986 1.0949 1.395 1.0847 1.3949 1.084 1.3949 1.0945 1.0951 1.0945 1.0943 1.0952 1.0946 1.3948 1.0864 1.0809 1.508 1.0936 1.0934 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 5 9 9 14 2 2 7 2 2 2 10 10 16 2 2 2 11 11 18 4 4 9 4 4 12 3 3 7 5 5 5 22 22 23 6 6 6 25 25 26 8 8 13 9 9 12 1 1 3 14 14 14 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 6 6 14 30 30 7 8 8 10 16 17 16 17 17 11 18 19 18 19 19 9 20 20 12 21 21 7 13 13 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 12 29 29 3 15 15 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">120.4177 120.4233 119.1559 128.1251 115.3104 116.5645 120.0094 119.9884 120.0022 111.182 108.7859 113.7607 107.1857 111.9331 103.4543 111.181 108.8133 113.7481 107.135 111.9929 103.4259 119.9972 122.8896 117.1045 120.0051 123.7791 116.207 120.0176 119.9821 120.0003 111.6538 111.2007 110.2193 107.6512 107.987 107.9838 111.7013 111.1623 110.2222 107.6466 107.9848 107.9778 119.9956 119.9865 120.0174 119.9995 124.2857 115.7147 127.4365 120.7989 111.7643 109.7329 109.8272 109.8494 108.9811 109.5347 108.8954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 14 14 30 30 9 9 30 30 2 2 8 8 2 2 7 7 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 20 20 4 4 21 21 3 3 7 7 8 8 28 28 1 1 1 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 8 7 8 10 16 17 10 16 17 11 18 19 11 18 19 7 13 7 13 1 15 1 15 9 20 9 20 12 21 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 13 3 13 13 28 13 28 12 29 12 29 9 29 9 29 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.9852 -0.0019 -0.6594 179.3535 88.593 -153.5981 -38.8726 -90.7705 27.0383 141.7638 88.5883 -153.6485 -38.948 -92.0482 25.715 140.4155 -179.9989 0.0016 0.0146 -179.9849 0.1851 179.9991 -179.8286 -0.0145 -179.9833 -1.0891 0.0038 178.8979 179.989 -1.1287 0.0019 178.8842 -62.8496 57.4104 177.1312 178.3764 -61.3636 58.3571 65.6032 -174.1368 -54.4161 -62.8404 57.4197 177.11 178.3839 -61.356 58.3343 65.6432 -174.0967 -54.4064 179.9957 -0.0048 1.0389 -178.9616 -0.0066 179.7427 -178.9712 0.7782 179.9996 0.0872 0.0001 -179.9123 0.0056 179.9253 -179.7437 0.176 118.0196 -1.7594 -121.5052 -61.8086 178.4125 58.6667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">172</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7279 LenP2D= 23994.</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= 186 RedAO= T EigKep= 4.32D-04 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 172</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="93">0.00155 0.00496 0.00512 0.00784 0.01048 0.01174 0.01620 0.01685 0.01707 0.01748 0.02012 0.02036 0.02144 0.02153 0.02156 0.02157 0.02158 0.02158 0.02199 0.03707 0.04128 0.04566 0.05317 0.05513 0.05621 0.05641 0.05673 0.05683 0.07122 0.07462 0.09750 0.09819 0.13044 0.13059 0.14007 0.15482 0.15968 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16040 0.16102 0.16138 0.16311 0.16503 0.21411 0.21903 0.21955 0.22469 0.23179 0.23726 0.24473 0.24844 0.25011 0.26370 0.27166 0.30443 0.30767 0.31512 0.33837 0.33892 0.34218 0.34223 0.34261 0.34289 0.34297 0.34319 0.34329 0.34415 0.34419 0.34537 0.34946 0.35196 0.35497 0.35542 0.36506 0.36964 0.38351 0.38889 0.41559 0.42731 0.43913 0.44846 0.45851 0.46454 0.46589 0.49025 0.50366 0.55301 0.88338</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.15699105D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00139041 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000180 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="162">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="162">2.39177 2.65481 2.78727 2.78443 2.70023 2.63880 1.93330 2.69727 2.70763 2.92486 2.09218 2.08968 2.92677 2.09188 2.09163 2.68020 2.07132 2.65901 2.06575 2.67915 2.08589 2.08876 2.09063 2.08623 2.08844 2.09087 2.66741 2.07178 2.05927 2.89565 2.09044 2.07751 2.09030 2.12088 2.12527 2.03703 2.25561 2.00805 2.01952 2.11622 2.11911 2.04786 1.98615 1.88148 1.91073 1.90756 1.92292 1.84959 1.98703 1.88327 1.91121 1.90583 1.92328 1.84760 2.11901 2.09694 2.06705 2.09947 2.10721 2.07634 2.03096 2.14266 2.10953 1.93753 1.93316 1.93198 1.88111 1.89194 1.88632 1.93885 1.93220 1.93296 1.87850 1.89347 1.88598 2.13885 2.07163 2.07265 2.05159 2.09873 2.13287 2.16696 2.13664 1.97958 1.94152 1.89270 1.94728 1.89597 1.88729 1.89806 3.03100 -0.11003 -0.11551 3.02665 1.52603 -2.63846 -0.63407 -1.61089 0.50781 2.51219 1.51840 -2.64643 -0.64318 -1.62788 0.49047 2.49372 -3.12405 0.00835 0.01571 -3.13507 -0.00547 3.13292 3.13796 -0.00683 3.13610 -0.02669 -0.00604 3.11436 3.13768 -0.02356 -0.00336 3.11858 -1.04898 1.04017 3.13222 3.13009 -1.06395 1.02810 1.10450 -3.08954 -0.99749 -1.03193 1.05416 -3.13739 -3.13769 -1.05159 1.04004 1.12312 -3.07397 -0.98234 -3.14023 0.01036 0.02220 -3.11039 0.00890 3.13940 -3.11339 0.01712 -3.13689 0.00480 -0.00489 3.13680 -0.00467 3.13682 -3.13517 0.00632 2.03481 -0.04917 -2.13922 -1.10365 3.09557 1.00551</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="162">-0.00011 -0.00008 0.00005 0.00001 -0.00006 0.00004 -0.00003 -0.00004 0.00006 0.00003 -0.00005 0.00000 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00010 -0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00005 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 -0.00008 0.00006 -0.00007 0.00004 0.00003 -0.00005 0.00006 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00003 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="162">-0.00001 0.00008 -0.00005 -0.00005 -0.00002 0.00009 0.00003 0.00002 -0.00001 0.00003 0.00006 0.00008 0.00006 0.00005 0.00010 0.00005 0.00005 0.00011 0.00002 0.00003 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 0.00006 0.00001 0.00004 0.00013 0.00005 0.00005 0.00005 0.00003 -0.00007 0.00004 0.00006 0.00004 -0.00010 -0.00012 0.00008 0.00005 0.00008 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 0.00008 -0.00007 -0.00006 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00002 -0.00007 0.00007 0.00000 -0.00004 0.00000 0.00007 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00008 0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00010 -0.00008 -0.00001 0.00011 -0.00010 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00025 0.00006 0.00027 0.00009 0.00030 0.00035 0.00029 0.00028 0.00032 0.00027 0.00036 0.00038 0.00032 0.00038 0.00040 0.00034 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00016 -0.00002 0.00002 0.00016 0.00004 0.00007 -0.00014 -0.00011 -0.00007 -0.00008 -0.00005 -0.00010 -0.00011 -0.00008 -0.00008 -0.00009 -0.00006 -0.00011 -0.00013 -0.00010 -0.00008 -0.00010 -0.00007 -0.00011 -0.00013 -0.00010 0.00006 0.00008 -0.00007 -0.00006 0.00016 0.00003 0.00013 0.00000 -0.00004 -0.00003 -0.00006 -0.00004 -0.00006 -0.00007 0.00008 0.00006 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="162">-0.00011 -0.00016 0.00006 0.00000 -0.00010 0.00012 -0.00006 -0.00006 0.00006 0.00007 -0.00007 -0.00003 0.00004 -0.00008 -0.00002 -0.00001 -0.00002 -0.00019 -0.00004 0.00003 -0.00004 -0.00006 -0.00007 -0.00005 -0.00004 -0.00008 -0.00010 0.00003 -0.00004 -0.00007 -0.00007 -0.00003 -0.00008 -0.00002 -0.00007 0.00009 -0.00020 0.00015 0.00005 -0.00008 0.00005 0.00003 0.00008 0.00010 -0.00006 -0.00007 -0.00018 0.00014 0.00014 0.00010 -0.00014 -0.00011 -0.00016 0.00018 0.00001 -0.00015 0.00013 -0.00006 -0.00007 0.00013 0.00005 0.00002 -0.00008 0.00005 0.00004 -0.00020 -0.00006 0.00013 0.00004 0.00015 -0.00001 -0.00024 -0.00007 0.00013 0.00005 0.00008 -0.00004 -0.00004 0.00002 -0.00025 0.00023 -0.00008 0.00008 -0.00001 -0.00038 0.00008 0.00009 -0.00008 0.00018 0.00011 -0.00083 -0.00105 -0.00030 -0.00052 0.00101 0.00104 0.00123 0.00051 0.00054 0.00073 0.00064 0.00066 0.00086 0.00114 0.00116 0.00136 0.00051 0.00052 0.00032 0.00033 -0.00032 -0.00064 -0.00013 -0.00045 -0.00014 -0.00015 0.00008 0.00006 0.00011 -0.00003 -0.00010 -0.00025 -0.00052 -0.00053 -0.00058 -0.00065 -0.00067 -0.00072 -0.00068 -0.00069 -0.00074 -0.00059 -0.00058 -0.00069 -0.00073 -0.00072 -0.00083 -0.00079 -0.00079 -0.00090 0.00004 0.00003 0.00006 0.00005 0.00002 0.00002 0.00016 0.00016 -0.00013 -0.00005 -0.00012 -0.00004 0.00009 0.00001 0.00009 0.00001 -0.00432 -0.00405 -0.00429 -0.00401 -0.00374 -0.00398</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="162">-0.00012 -0.00007 0.00000 -0.00005 -0.00012 0.00022 -0.00002 -0.00004 0.00005 0.00011 -0.00002 0.00005 0.00010 -0.00003 0.00008 0.00005 0.00002 -0.00008 -0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00003 -0.00004 0.00004 -0.00001 0.00006 -0.00002 0.00001 -0.00003 0.00001 -0.00014 0.00013 -0.00014 0.00019 -0.00005 -0.00020 0.00013 0.00007 0.00016 0.00008 -0.00010 -0.00007 -0.00019 0.00012 0.00022 0.00003 -0.00019 -0.00009 -0.00014 0.00019 0.00001 -0.00018 0.00018 -0.00011 -0.00004 0.00015 -0.00002 0.00010 -0.00008 0.00001 0.00005 -0.00013 -0.00005 0.00010 0.00003 0.00013 -0.00002 -0.00016 -0.00007 0.00009 0.00003 0.00010 -0.00003 -0.00008 0.00001 -0.00016 0.00015 -0.00008 0.00020 -0.00011 -0.00035 0.00005 0.00010 -0.00007 0.00017 0.00011 -0.00058 -0.00098 -0.00003 -0.00044 0.00131 0.00138 0.00152 0.00079 0.00086 0.00100 0.00100 0.00104 0.00118 0.00152 0.00156 0.00170 0.00056 0.00056 0.00036 0.00036 -0.00032 -0.00065 -0.00012 -0.00045 -0.00029 -0.00017 0.00010 0.00022 0.00015 0.00004 -0.00024 -0.00035 -0.00059 -0.00062 -0.00064 -0.00075 -0.00078 -0.00080 -0.00076 -0.00078 -0.00080 -0.00070 -0.00071 -0.00080 -0.00081 -0.00082 -0.00091 -0.00091 -0.00092 -0.00100 0.00011 0.00011 -0.00001 -0.00001 0.00019 0.00005 0.00030 0.00016 -0.00017 -0.00008 -0.00017 -0.00008 0.00003 -0.00007 0.00017 0.00007 -0.00430 -0.00403 -0.00426 -0.00398 -0.00371 -0.00394</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="162">2.39165 2.65473 2.78727 2.78437 2.70010 2.63902 1.93328 2.69723 2.70768 2.92497 2.09216 2.08973 2.92687 2.09185 2.09172 2.68024 2.07134 2.65893 2.06574 2.67921 2.08590 2.08876 2.09062 2.08622 2.08846 2.09084 2.66738 2.07182 2.05927 2.89571 2.09042 2.07752 2.09026 2.12089 2.12513 2.03716 2.25547 2.00824 2.01947 2.11601 2.11924 2.04793 1.98631 1.88156 1.91062 1.90749 1.92273 1.84972 1.98725 1.88329 1.91102 1.90573 1.92314 1.84779 2.11902 2.09675 2.06723 2.09936 2.10718 2.07648 2.03094 2.14275 2.10945 1.93754 1.93321 1.93185 1.88106 1.89204 1.88635 1.93898 1.93218 1.93280 1.87843 1.89357 1.88600 2.13895 2.07161 2.07258 2.05160 2.09857 2.13302 2.16687 2.13684 1.97947 1.94117 1.89275 1.94738 1.89590 1.88745 1.89817 3.03042 -0.11101 -0.11554 3.02622 1.52734 -2.63708 -0.63255 -1.61010 0.50867 2.51320 1.51940 -2.64540 -0.64201 -1.62636 0.49203 2.49542 -3.12349 0.00891 0.01608 -3.13471 -0.00579 3.13228 3.13784 -0.00728 3.13581 -0.02685 -0.00594 3.11458 3.13783 -0.02353 -0.00361 3.11822 -1.04957 1.03955 3.13158 3.12934 -1.06473 1.02730 1.10375 -3.09032 -0.99829 -1.03263 1.05345 -3.13819 -3.13850 -1.05241 1.03913 1.12221 -3.07489 -0.98335 -3.14013 0.01047 0.02219 -3.11040 0.00909 3.13945 -3.11309 0.01728 -3.13706 0.00472 -0.00506 3.13672 -0.00465 3.13675 -3.13500 0.00639 2.03051 -0.05319 -2.14347 -1.10762 3.09186 1.00158</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">0.000110 0.000026 0.005590 0.001391</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">-4.423627e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">14 4 5 6 9 14 30 7 8 10 16 17 11 18 19 9 20 12 21 13 22 23 24 25 26 27 13 28 29 15 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.2657 1.4049 1.475 1.4735 1.4289 1.3964 1.0231 1.4273 1.4328 1.5478 1.1071 1.1058 1.5488 1.107 1.1068 1.4183 1.0961 1.4071 1.0931 1.4177 1.1038 1.1053 1.1063 1.104 1.1052 1.1064 1.4115 1.0963 1.0897 1.5323 1.1062 1.0994 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 5 9 9 14 2 2 7 2 2 2 10 10 16 2 2 2 11 11 18 4 4 9 4 4 12 3 3 7 5 5 5 22 22 23 6 6 6 25 25 26 8 8 13 9 9 12 1 1 3 14 14 14 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">5 6 6 14 30 30 7 8 8 10 16 17 16 17 17 11 18 19 18 19 19 9 20 20 12 21 21 7 13 13 22 23 24 23 24 24 25 26 27 26 27 27 13 28 28 12 29 29 3 15 15 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">121.5173 121.7692 116.713 129.2368 115.0529 115.7102 121.2503 121.4159 117.3337 113.798 107.8006 109.4765 109.2951 110.175 105.9739 113.8486 107.9033 109.5045 109.1958 110.1957 105.8596 121.4105 120.1456 118.4331 120.2908 120.7345 118.9653 116.3654 122.7651 120.8673 111.0125 110.762 110.6943 107.7798 108.4003 108.0783 111.0882 110.7069 110.7506 107.63 108.488 108.0586 122.5469 118.6958 118.7544 117.5474 120.2484 122.2042 124.1575 122.4207 113.4216 111.2408 108.4438 111.5711 108.631 108.1335 108.751</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 14 14 30 30 9 9 30 30 2 2 8 8 2 2 7 7 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 20 20 4 4 21 21 3 3 7 7 8 8 28 28 1 1 1 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 8 7 8 10 16 17 10 16 17 11 18 19 11 18 19 7 13 7 13 1 15 1 15 9 20 9 20 12 21 12 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 3 13 3 13 13 28 13 28 12 29 12 29 9 29 9 29 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">173.6634 -6.3041 -6.6181 173.4145 87.4349 -151.1727 -36.3298 -92.2972 29.0953 143.9381 86.9982 -151.6295 -36.8517 -93.2705 28.1019 142.8797 -178.9949 0.4785 0.9004 -179.6262 -0.3133 179.5033 179.792 -0.3914 179.6853 -1.5291 -0.346 178.4397 179.776 -1.3501 -0.1927 178.6813 -60.1021 59.5973 179.4629 179.3409 -60.9597 58.9058 63.2832 -177.0174 -57.1519 -59.1253 60.3992 -179.7592 -179.7762 -60.2517 59.5899 64.3498 -176.1256 -56.284 -179.9221 0.5937 1.272 -178.2122 0.5099 179.8745 -178.3838 0.9808 -179.7306 0.2751 -0.2802 179.7255 -0.2678 179.7264 -179.632 0.3622 116.586 -2.817 -122.568 -63.2342 177.3628</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.1411"
                                 y3="0.7971"
                                 z3="-0.0921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.4566"
                                 y3="-0.3502"
                                 z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.3711"
                                 y3="-0.7320"
                                 z3="0.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1788"
                                 y3="0.2386"
                                 z3="-0.0773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.6500"
                                 y3="0.4484"
                                 z3="-0.1736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5932"
                                 y3="-1.7585"
                                 z3="0.3374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.0360"
                                 y3="-0.5380"
                                 z3="0.1131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.0582"
                                 y3="1.5976"
                                 z3="-0.3671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.2276"
                                 y3="0.0445"
                                 z3="0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.1110"
                                 y3="1.0768"
                                 z3="1.1307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.5748"
                                 y3="-2.6067"
                                 z3="-0.9229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.2053"
                                 y3="2.1802"
                                 z3="-0.4665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.3482"
                                 y3="1.4036"
                                 z3="-0.2762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.7114"
                                 y3="-0.3274"
                                 z3="0.1442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.6540"
                                 y3="-1.4741"
                                 z3="0.4100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.4602"
                                 y3="-0.2062"
                                 z3="-0.5227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5581"
                                 y3="1.1893"
                                 z3="-0.9745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.5655"
                                 y3="-1.9205"
                                 z3="0.8224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.8748"
                                 y3="-2.1156"
                                 z3="1.0825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.0748"
                                 y3="-1.6015"
                                 z3="0.3231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9037"
                                 y3="2.2609"
                                 z3="-0.5091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.3646"
                                 y3="1.7700"
                                 z3="1.5310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.2983"
                                 y3="0.3137"
                                 z3="1.8935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.0402"
                                 y3="1.6338"
                                 z3="0.9746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.6213"
                                 y3="-2.5227"
                                 z3="-1.4533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.3676"
                                 y3="-2.3036"
                                 z3="-1.6151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7302"
                                 y3="-3.6607"
                                 z3="-0.6719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.2988"
                                 y3="3.2396"
                                 z3="-0.6881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.2904"
                                 y3="1.9254"
                                 z3="-0.3678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.2008"
                                 y3="-1.7138"
                                 z3="0.4118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.5234"
                                 y3="-2.2444"
                                 z3="-0.3552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6876"
                                 y3="-1.1183"
                                 z3="0.3837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.4512"
                                 y3="-1.9005"
                                 z3="1.3965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.697699 0.000000 2.357682 4.846155 0.000000 5.349157 1.410496 3.690925 0.000000 7.799325 1.449337 6.147316 2.481959 0.000000 7.215702 1.449441 5.071075 2.482118 2.499671 0.000000 4.390076 2.429549 2.416611 1.394759 3.757150 2.842394 0.000000 5.267746 2.429310 4.184875 1.394779 2.841748 3.757120 2.415838 0.000000 3.010990 3.705294 1.395263 2.415926 4.897873 4.237236 1.394952 2.789612 0.000000 8.346893 2.449610 6.793257 3.280189 1.519410 3.312396 4.499857 3.440091 5.551054 0.000000 7.574919 2.449551 5.407967 3.280181 3.324326 1.519256 3.434868 4.503901 4.729074 4.488358 0.000000 4.188516 3.705152 3.690669 2.415993 4.236539 4.898083 2.789762 1.394896 2.415949 4.732757 5.554428 0.000000 2.863918 4.200212 2.416114 2.789716 5.089689 5.090188 2.416066 2.415918 1.394877 5.647037 5.647181 1.394827 0.000000 1.226776 6.169235 1.401310 4.927827 7.408986 6.467871 3.753442 5.168766 2.514881 8.008427 6.771279 4.353590 2.959360 0.000000 2.381915 7.209274 2.409320 6.098554 8.543595 7.253142 4.791715 6.532109 3.768753 9.157059 7.437402 5.823495 4.436253 1.508000 0.000000 8.670317 2.081545 6.889925 3.341229 1.098543 2.575868 4.481950 3.853766 5.718526 2.121735 3.078521 5.240702 6.032390 8.199664 9.249116 0.000000 7.759519 2.139666 6.343141 2.714750 1.094906 3.367735 4.070826 2.604831 5.018947 2.179500 3.921627 3.924682 4.960376 7.509827 8.743519 1.722013 0.000000 8.222733 2.081995 6.085909 3.341782 2.571156 1.098561 3.856395 4.480903 5.243013 3.062095 2.120950 5.718036 6.033325 7.480053 8.241937 2.355548 3.591624 0.000000 6.786351 2.139598 4.551258 2.715108 3.362026 1.094894 2.609549 4.068910 3.928545 3.897991 2.180094 5.017979 4.961710 5.940008 6.594620 3.592599 4.241122 1.721680 0.000000 4.868212 2.707184 2.598589 2.182912 4.151007 2.523330 1.084729 3.417264 2.121639 4.910847 2.968660 3.873394 3.378567 3.998831 4.731314 4.679100 4.648194 3.540628 2.020145 0.000000 6.233475 2.721501 5.266852 2.191262 2.539150 4.165039 3.421882 1.083975 3.871780 2.993862 4.931038 2.110973 3.371062 6.217350 7.602526 3.552810 2.025330 4.692396 4.657014 4.353799 0.000000 7.740576 2.755735 6.396831 3.116013 2.175716 3.803952 4.291490 2.991987 5.134993 1.094477 5.079460 4.111260 5.060702 7.509466 8.722315 3.053423 2.579183 3.763278 4.185516 4.863005 2.556799 0.000000 8.683303 2.707723 6.959104 3.690660 2.170562 3.102068 4.697065 4.154150 5.843121 1.095110 4.408095 5.416257 6.146417 8.223524 9.248820 2.476798 3.088688 2.583776 3.525985 4.896131 3.911289 1.767487 0.000000 9.280850 3.393667 7.817823 4.238335 2.157821 4.231020 5.522763 4.202118 6.537179 1.094545 5.259329 5.467229 6.513766 9.007018 10.195849 2.442111 2.488612 3.851098 4.908095 5.962115 3.525940 1.770810 1.771287 0.000000 6.788166 2.756202 4.678908 3.116723 3.818467 2.176051 2.984262 4.298114 4.105916 5.082525 1.094323 5.140769 5.061554 5.984065 6.629543 3.780416 4.214189 3.053092 2.580751 2.529005 4.884065 5.511117 5.139316 5.904242 0.000000 8.265255 2.707164 6.221846 3.690319 3.119483 2.170043 4.147720 4.702148 5.411294 4.418050 1.095236 5.847167 6.146117 7.557297 8.314756 2.605033 3.556263 2.475346 3.088825 3.884855 4.919441 5.147055 4.475124 5.000726 1.767413 0.000000 8.211146 3.393673 5.947064 4.238506 4.240170 2.157735 4.198356 5.526138 5.464668 5.253559 1.094562 6.540295 6.514373 7.298707 7.776769 3.866359 4.929451 2.441097 2.489370 3.504494 5.981217 5.894721 4.983580 6.006562 1.770675 1.771334 0.000000 4.591763 4.580875 4.567680 3.400350 4.862975 5.864837 3.876116 2.154218 3.400546 5.237564 6.518584 1.086360 2.154483 5.006201 6.510957 5.877838 4.377377 6.621258 6.044645 4.959673 2.416796 4.528204 6.029832 5.817911 6.121798 6.710356 7.535864 0.000000 2.184986 5.278732 2.719398 3.868467 6.124344 6.157757 3.422242 3.364606 2.193808 6.628993 6.672199 2.102928 1.080929 2.712286 4.212859 7.080841 5.925781 7.106271 5.981801 4.302387 4.209869 5.967296 7.149967 7.458201 6.022068 7.173086 7.516875 2.407527 0.000000 3.212989 4.868472 1.017917 3.933546 6.264955 4.794786 2.544602 4.710959 2.048731 6.938522 5.038358 4.462809 3.304308 2.067759 2.464883 6.893118 6.596571 5.784594 4.149915 2.280095 5.787332 6.660567 6.967388 7.997203 4.329130 5.955104 5.411061 5.418815 3.722846 0.000000 3.076702 7.242331 2.689301 6.225560 8.607475 7.166714 4.890729 6.776088 4.029563 9.369692 7.130076 6.183483 4.836945 2.140942 1.093595 9.213435 8.802526 8.180584 6.559004 4.692212 7.850416 9.049514 9.456369 10.405347 6.248249 7.991166 7.397359 6.930536 4.730082 2.502858 0.000000 2.507350 8.188293 3.343760 7.014353 9.484509 8.305640 5.759303 7.310652 4.623925 10.069212 8.496458 6.454344 5.062197 2.142020 1.093441 10.228946 9.625627 9.298163 7.659819 5.782941 8.357268 9.570836 10.200408 11.090938 7.665959 9.348625 8.856492 7.012789 4.622751 3.537398 1.780291 0.000000 3.096633 7.211651 2.667303 6.200382 8.579743 7.124986 4.861943 6.760213 4.010865 9.068971 7.432564 6.176613 4.831523 2.142476 1.093676 9.271841 8.906031 8.037255 6.337440 4.661144 7.831559 8.635820 9.038996 10.136861 6.736746 8.388436 7.677831 6.928825 4.734905 2.463492 1.786598 1.779406 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1833961 0.2931517 0.2474333</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.93341 -9.92909 -9.92635 -9.89479 -9.88657 -9.88503 -9.88406 -9.88062 -9.87705 -9.86684 -0.96584 -0.86993 -0.86423 -0.76460 -0.70924 -0.69716 -0.68260 -0.65569 -0.63763 -0.58457 -0.57544 -0.55521 -0.54104 -0.49554 -0.48720 -0.45686 -0.43827 -0.42597 -0.41205 -0.41151 -0.40170 -0.39072 -0.38233 -0.37090 -0.36740 -0.35712 -0.34971 -0.34842 -0.34563 -0.33751 -0.32840 -0.31660 -0.30857 -0.30603 -0.29928 -0.29545 -0.27443 -0.23422 -0.19862 -0.18888 -0.15191</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.03432 -0.00923 0.01996 0.04893 0.07628 0.08648 0.09800 0.10294 0.10901 0.11263 0.12659 0.13121 0.13348 0.13906 0.14430 0.15404 0.15657 0.16036 0.16538 0.17290 0.18006 0.18556 0.18780 0.19489 0.19595 0.20631 0.20960 0.22597 0.23278 0.24165 0.24518 0.25067 0.25595 0.26464 0.27049 0.28314 0.28556 0.29147 0.30366 0.30963 0.31137 0.32139 0.32865 0.33377 0.34245 0.35866 0.36897 0.37139 0.38108 0.40184 0.40650 0.41212 0.41714 0.42440 0.43417 0.43872 0.44876 0.45418 0.46066 0.46802 0.48783 0.50218 0.51390 0.52358 0.54645 0.56166 0.57103 0.59182 0.59875 0.62264 0.65290 0.67054 0.67798 0.70117 0.72189 0.74332 0.76755 0.77849 0.79721 0.82632 0.83504 0.87641 0.89014 0.89701 0.92396 0.94823 0.95965 0.96705 0.98532 1.01299 1.02512 1.03564 1.04572 1.06623 1.07279 1.07937 1.09903 1.10419 1.11269 1.12331 1.13078 1.14553 1.16150 1.17173 1.19567 1.23926 1.25237 1.28834 1.35240 1.36541 1.41584 1.47901 1.51087 1.59031 1.69710 22.31191 22.42666 22.52028 22.53860 22.59060 22.60981 22.62793 22.63590 22.65812 22.68955 22.75640 22.83135 31.50718 31.58497 41.55304</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="186">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="186">-18.73402 -14.03280 -14.00433 -10.00060 -9.93665 -9.93341 -9.92909 -9.92635 -9.89479 -9.88657 -9.88503 -9.88406 -9.88062 -9.87705 -9.86684 -0.96584 -0.86993 -0.86423 -0.76460 -0.70924 -0.69716 -0.68260 -0.65569 -0.63763 -0.58457 -0.57544 -0.55521 -0.54104 -0.49554 -0.48720 -0.45686 -0.43827 -0.42597 -0.41205 -0.41151 -0.40170 -0.39072 -0.38233 -0.37090 -0.36740 -0.35712 -0.34971 -0.34842 -0.34563 -0.33751 -0.32840 -0.31660 -0.30857 -0.30603 -0.29928 -0.29545 -0.27443 -0.23422 -0.19862 -0.18888 -0.15191 -0.03432 -0.00923 0.01996 0.04893 0.07628 0.08648 0.09800 0.10294 0.10901 0.11263 0.12659 0.13121 0.13348 0.13906 0.14430 0.15404 0.15657 0.16036 0.16538 0.17290 0.18006 0.18556 0.18780 0.19489 0.19595 0.20631 0.20960 0.22597 0.23278 0.24165 0.24518 0.25067 0.25595 0.26464 0.27049 0.28314 0.28556 0.29147 0.30366 0.30963 0.31137 0.32139 0.32865 0.33377 0.34245 0.35866 0.36897 0.37139 0.38108 0.40184 0.40650 0.41212 0.41714 0.42440 0.43417 0.43872 0.44876 0.45418 0.46066 0.46802 0.48783 0.50218 0.51390 0.52358 0.54645 0.56166 0.57103 0.59182 0.59875 0.62264 0.65290 0.67054 0.67798 0.70117 0.72189 0.74332 0.76755 0.77849 0.79721 0.82632 0.83504 0.87641 0.89014 0.89701 0.92396 0.94823 0.95965 0.96705 0.98532 1.01299 1.02512 1.03564 1.04572 1.06623 1.07279 1.07937 1.09903 1.10419 1.11269 1.12331 1.13078 1.14553 1.16150 1.17173 1.19567 1.23926 1.25237 1.28834 1.35240 1.36541 1.41584 1.47901 1.51087 1.59031 1.69710 22.31191 22.42666 22.52028 22.53860 22.59060 22.60981 22.62793 22.63590 22.65812 22.68955 22.75640 22.83135 31.50718 31.58497 41.55304</array>
                     <matrix cols="186"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="186">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="186">1.13245 0.85924 0.97250 0.84162 1.28553 1.10313 1.01780 0.39946 0.23838 0.36996 1.15903 0.83121 0.80380 0.71503 0.93972 0.95547 1.22273 0.04521 0.07224 0.41756 1.15911 0.83112 0.82370 0.73846 0.97986 0.99235 1.16339 0.09193 0.19129 0.47672 1.17437 0.81402 0.77093 0.24748 0.85709 0.93457 0.80443 -0.15790 -0.17357 0.16546 1.17425 0.81428 0.73404 0.62067 0.83390 0.91331 0.91660 0.11318 0.16470 0.13146 1.17425 0.81428 0.73389 0.62143 0.96031 0.79338 0.91072 0.21479 0.06834 0.13002 1.17415 0.81403 0.73471 0.54801 0.91202 0.92154 0.86374 0.15072 0.21174 0.30078 1.17423 0.81410 0.74391 0.51136 0.94016 0.90630 0.82775 0.13505 0.09240 0.26901 1.17432 0.81395 0.76706 0.26371 0.87149 0.92136 0.81239 -0.13751 -0.16973 0.17687 1.17422 0.81433 0.72834 0.66334 0.92389 0.91862 0.88475 0.22325 0.20811 0.13539 1.17422 0.81433 0.72832 0.66356 0.93174 0.90581 0.88957 0.24684 0.17950 0.14164 1.17439 0.81402 0.75327 0.54452 0.92873 0.93749 0.75258 -0.03278 0.14701 0.24432 1.17424 0.81409 0.74478 0.53588 0.96549 0.89873 0.80730 0.14117 0.08044 0.24177 1.17450 0.81418 0.79214 0.21900 0.86271 0.89276 0.74788 0.09968 0.04169 0.15159 1.17415 0.81425 0.72731 0.71315 0.92604 0.90734 0.92694 0.22918 0.20354 0.19610 0.52054 0.25795 0.51996 0.24998 0.52032 0.25379 0.52092 0.25591 0.52226 0.25448 0.52204 0.24534 0.51410 0.24040 0.51453 0.26852 0.51459 0.27346 0.51484 0.24274 0.51406 0.26386 0.51468 0.27454 0.52161 0.25276 0.51185 0.18078 0.50153 0.19626 0.51050 0.25427 0.50796 0.22552 0.51082 0.25666</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4373 -4.1069 0.8257</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4188</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.6111 -83.0684 -94.0981</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.8147 -2.8762 -3.1283</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.0185 5.5241 -5.5056 11.8147 -2.8762 -3.1283</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.5229 17.4830 -0.2959 -7.1817 -44.7245 6.4361 -11.2114 1.3793 -1.8319 -1.7206</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4517.7931 -1104.6381 -274.4807 180.5848 -58.8425 -19.2657 -31.0253 -5.7044 -6.8513 -927.5245 -797.8441 -243.7635 -16.8087 1.8085 -5.3990</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="-4.221713"
                                 y3="0.776702"
                                 z3="-0.069568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.459454"
                                 y3="-0.333026"
                                 z3="0.037189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.410925"
                                 y3="-0.708731"
                                 z3="0.156318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.199973"
                                 y3="0.284378"
                                 z3="-0.041328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.702616"
                                 y3="0.414607"
                                 z3="-0.229447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.605463"
                                 y3="-1.754881"
                                 z3="0.395075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.004281"
                                 y3="-0.471205"
                                 z3="0.085723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.07194"
                                 y3="1.695744"
                                 z3="-0.252541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.277473"
                                 y3="0.149561"
                                 z3="0.013579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.279947"
                                 y3="1.130692"
                                 z3="1.015341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.505971"
                                 y3="-2.718241"
                                 z3="-0.813541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.201572"
                                 y3="2.288825"
                                 z3="-0.332036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.394697"
                                 y3="1.546124"
                                 z3="-0.200611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.770121"
                                 y3="-0.391816"
                                 z3="0.110846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.685343"
                                 y3="-1.606487"
                                 z3="0.297703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.451297"
                                 y3="-0.301687"
                                 z3="-0.619502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.527163"
                                 y3="1.14399"
                                 z3="-1.041869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.590767"
                                 y3="-1.883552"
                                 z3="0.882934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.851819"
                                 y3="-2.022652"
                                 z3="1.160207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.039525"
                                 y3="-1.557806"
                                 z3="0.222834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.957801"
                                 y3="2.330762"
                                 z3="-0.336063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.559301"
                                 y3="1.861682"
                                 z3="1.421191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.508976"
                                 y3="0.402828"
                                 z3="1.815025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.214053"
                                 y3="1.665826"
                                 z3="0.760368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.534241"
                                 y3="-2.612638"
                                 z3="-1.326737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.299573"
                                 y3="-2.502302"
                                 z3="-1.551739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.617971"
                                 y3="-3.7695"
                                 z3="-0.487169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.269092"
                                 y3="3.371308"
                                 z3="-0.492135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.378126"
                                 y3="2.01193"
                                 z3="-0.25878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.19024"
                                 y3="-1.695422"
                                 z3="0.312494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.554175"
                                 y3="-2.337066"
                                 z3="-0.522515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.728537"
                                 y3="-1.259566"
                                 z3="0.295552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.484557"
                                 y3="-2.12358"
                                 z3="1.254699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.773542 0.000000 2.352975 4.886300 0.000000 5.444066 1.404864 3.750189 0.000000 7.934208 1.474959 6.227848 2.513080 0.000000 7.296241 1.473456 5.129871 2.514841 2.510071 0.000000 4.400922 2.468084 2.419367 1.427332 3.824276 2.924771 0.000000 5.375953 2.474883 4.251942 1.432814 2.926141 3.831176 2.443019 0.000000 3.011439 3.768033 1.428899 2.481720 4.993056 4.341616 1.418300 2.825109 0.000000 8.577911 2.532479 6.992079 3.364378 1.547768 3.393400 4.667427 3.495443 5.731585 0.000000 7.617733 2.532816 5.399502 3.364174 3.404095 1.548778 3.487006 4.674872 4.819011 4.615852 0.000000 4.303131 3.753863 3.755673 2.463057 4.331963 4.975911 2.798431 1.407088 2.419394 4.820862 5.712561 0.000000 2.932780 4.294442 2.498897 2.889582 5.221471 5.220417 2.466751 2.471716 1.417747 5.818308 5.811687 1.411534 0.000000 1.265669 6.230288 1.396395 5.018190 7.523824 6.525857 3.766761 5.285405 2.552615 8.242557 6.756929 4.485145 3.081437 0.000000 2.455490 7.262072 2.449272 6.190902 8.644106 7.292966 4.821425 6.659865 3.844217 9.401255 7.361105 5.972791 4.584280 1.532310 0.000000 8.757080 2.097538 6.917924 3.353933 1.107133 2.558954 4.514228 3.942644 5.781282 2.180317 3.108324 5.333158 6.145366 8.254287 9.274803 0.000000 7.818270 2.118006 6.334755 2.675038 1.105809 3.364193 4.043689 2.637346 5.018704 2.190656 4.001474 3.964590 5.009405 7.545715 8.763837 1.767031 0.000000 8.307771 2.097448 6.158611 3.357094 2.555668 1.106973 3.943937 4.521632 5.346877 3.094862 2.179797 5.767731 6.147487 7.550105 8.301402 2.345234 3.588164 0.000000 6.799744 2.117835 4.572217 2.681600 3.361075 1.106845 2.647000 4.053460 3.978157 3.982509 2.192587 5.003203 5.012769 5.947016 6.606936 3.589759 4.205180 1.766400 0.000000 4.867605 2.718566 2.594235 2.193185 4.184878 2.579252 1.096093 3.446367 2.166420 5.083037 2.916168 3.893916 3.445385 3.985660 4.725712 4.663807 4.589422 3.626729 2.092644 0.000000 6.377500 2.736191 5.344785 2.202013 2.593722 4.200775 3.446548 1.093149 3.917511 2.942588 5.101070 2.159784 3.445758 6.357771 7.748223 3.636983 2.090333 4.681130 4.604593 4.371854 0.000000 7.996482 2.818132 6.621973 3.192691 2.199811 3.878434 4.463738 3.002646 5.320443 1.103808 5.203770 4.171381 5.222252 7.779183 9.014687 3.104875 2.565693 3.783846 4.251078 5.051513 2.423382 0.000000 8.939597 2.811178 7.202215 3.795995 2.197776 3.208634 4.911610 4.214224 6.065670 1.105322 4.545598 5.509639 6.342182 8.489944 9.532844 2.535072 3.110486 2.634280 3.656805 5.133727 3.853908 1.784725 0.000000 9.513832 3.479398 8.008975 4.320179 2.197663 4.317339 5.679177 4.264268 6.707955 1.106315 5.388037 5.559718 6.679325 9.239651 10.436481 2.521298 2.523087 3.904889 5.006931 6.120170 3.499639 1.792554 1.790139 0.000000 6.796992 2.812996 4.624786 3.186960 3.882025 2.201795 2.991292 4.464278 4.163163 5.199688 1.103985 5.294036 5.209812 5.927475 6.506487 3.788126 4.262059 3.105401 2.575622 2.397502 5.059451 5.627746 5.273780 6.016833 0.000000 8.337772 2.817135 6.224479 3.802006 3.227888 2.197843 4.209761 4.926850 5.516516 4.555181 1.105157 6.058101 6.344405 7.562997 8.245108 2.652968 3.688795 2.528889 3.111383 3.830025 5.161078 5.286788 4.608420 5.136571 1.783031 0.000000 8.223358 3.479861 5.922176 4.317803 4.330085 2.199364 4.252430 5.684554 5.548358 5.388097 1.106440 6.684100 6.666294 7.250800 7.657222 3.924835 5.027595 2.525929 2.520379 3.470458 6.137741 6.019814 5.126824 6.151322 1.793788 1.789884 0.000000 4.746973 4.631116 4.653457 3.448263 4.958382 5.943738 3.894734 2.159464 3.413537 5.290236 6.699767 1.096339 2.164087 5.175123 6.701161 5.982406 4.435618 6.663549 6.026882 4.990249 2.462955 4.538323 6.079868 5.877270 6.305250 6.953950 7.702357 0.000000 2.227195 5.384106 2.752340 3.979261 6.287108 6.281126 3.452504 3.464530 2.180375 6.835928 6.821780 2.195320 1.089721 2.802189 4.327339 7.219693 6.019883 7.218447 6.015298 4.338203 4.348321 6.172351 7.370350 7.668092 6.150917 7.367924 7.644480 2.519998 0.000000 3.222460 4.852996 1.023060 3.941871 6.282649 4.796782 2.515661 4.739313 2.080013 7.095368 4.936448 4.499383 3.376949 2.058173 2.496731 6.849900 6.525739 5.812129 4.142939 2.235807 5.816961 6.851235 7.179119 8.143840 4.171346 5.853586 5.297184 5.478137 3.755810 0.000000 3.164055 7.315766 2.775934 6.341430 8.708168 7.241638 4.955091 6.927453 4.148190 9.614159 7.076415 6.354550 5.016481 2.190864 1.106213 9.233130 8.814505 8.277744 6.630774 4.718567 8.014313 9.340020 9.752529 10.634247 6.147481 7.922624 7.313877 7.137814 4.870165 2.587882 0.000000 2.559340 8.244296 3.365911 7.106441 9.592973 8.349299 5.782097 7.435102 4.677298 10.315095 8.435932 6.597901 5.186544 2.150000 1.099369 10.265665 9.655763 9.358623 7.667577 5.776225 8.507008 9.862717 10.482320 11.336412 7.563767 9.298583 8.750807 7.202152 4.715424 3.565081 1.791470 0.000000 3.199126 7.273768 2.740108 6.308077 8.699132 7.151452 4.916271 6.908955 4.122249 9.352225 7.314282 6.350670 5.013171 2.194955 1.106138 9.310285 8.952033 8.087440 6.337884 4.674630 7.992226 8.978513 9.358437 10.424346 6.567261 8.283249 7.495936 7.142505 4.881610 2.516934 1.791343 1.792755 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1273097 0.2866450 0.2378751</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= 182 183 183 183 183 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 8001 NPrTT= 40272 LenC2= 7246 LenP2D= 23789.</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= 186 RedAO= T EigKep= 4.78D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 182 183 MxSgAt= 33 MxSgA2= 33.</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">-651.550561007579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.559882331920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009321324341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.793836300500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233953968580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.154012313901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639823986599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.877629353201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.723617039300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.932776649833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055147296632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934375920835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001599271002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934433819998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057899163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934456965716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023145717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453523050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003442666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453597731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453787865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453896308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453916394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453917819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453917876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.934453917892</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">-651.934453918</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.495947918328e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.482830396869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.198734948180e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.35234084e+00 -1.61576752e+00 3.24841818e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009885520 0.050476461 -0.010693197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021539699 0.008469919 -0.001551514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009754803 -0.006414709 0.001429668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035724842 -0.017450676 0.002944408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012819783 -0.009846723 0.001948131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016773441 -0.002047537 -0.000057733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014789790 -0.012557190 0.001833093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557455 0.028504514 -0.005102321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004036750 0.012079107 -0.001860949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004518875 0.010489741 0.004662743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004315716 -0.010904783 -0.004753155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004601879 -0.005785325 0.000794884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008802617 0.028304344 -0.005889546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010406022 -0.042959341 0.008986301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004019549 -0.005331709 0.001679057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003482821 -0.006868027 -0.003005986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006699573 0.004542589 -0.002958150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006826107 0.002035033 0.003808386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008459931 0.001948284 0.002404042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004127482 -0.006537786 0.001070331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008217601 -0.001077676 0.000297348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004680929 0.003761254 0.002124446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922528 -0.005026335 0.003756598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007323802 0.004795177 0.000734853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005623302 0.001077677 -0.003205887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004535014 0.002343306 -0.003100758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001228318 -0.008853247 -0.000010697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000895592 0.005578752 -0.001158162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009753939 -0.005886363 0.001434263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002479322 -0.004180064 0.001064607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000939295 -0.008123719 -0.003541288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002818057 0.001735095 -0.000377041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456676 -0.006290043 0.006293225</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050476461</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010740660</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950472426014</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950523123665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050697652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950519406641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003717024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950523819926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004413284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950562780585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038960660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950563031131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000250546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950562953683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000077448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950563135063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950563145241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950563145286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950563145341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950563145320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-651.950563145</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.486094078773e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.450318973559e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183061595467e+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=154626280.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      124636 IEndB=      124636 NGot=   939524096 MDV=   788167325</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   788167325 LenY=   788132288</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.486094078773D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1788.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T19:42:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.220075 -0.161999 -0.447941 0.563118 -0.416394 -0.421411 -0.631433 -0.414265 0.506085 -0.674233 -0.675514 -0.263563 -0.403904 0.203865 -0.818015 0.221502 0.230056 0.225895 0.223168 0.223263 0.232625 0.245503 0.216951 0.211958 0.242417 0.222082 0.210779 0.225629 0.307378 0.302205 0.235231 0.266519 0.232520</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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                                dictRef="g:orbitalcoeff"
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                               size="186">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13252 0.85920 0.97348 0.86171 1.28320 1.07687 1.01776 0.41630 0.24974 0.38546 1.15908 0.83120 0.80502 0.72551 0.93533 0.95067 1.21049 0.05110 0.09341 0.41286 1.15916 0.83111 0.82458 0.74726 0.97382 0.98250 1.16049 0.09451 0.19262 0.48211 1.17442 0.81408 0.76767 0.29779 0.85163 0.92234 0.79125 -0.14072 -0.17815 0.18478 1.17432 0.81429 0.73319 0.63573 0.81708 0.90901 0.90532 0.10479 0.16089 0.13653 1.17432 0.81429 0.73295 0.63651 0.95510 0.77839 0.89845 0.20983 0.06130 0.13452 1.17422 0.81406 0.73412 0.57505 0.89712 0.90927 0.85468 0.15934 0.19927 0.31339 1.17429 0.81414 0.74383 0.53265 0.93101 0.88906 0.82124 0.12619 0.09543 0.28279 1.17441 0.81400 0.76581 0.31351 0.84996 0.90949 0.80411 -0.13922 -0.20675 0.19021 1.17426 0.81437 0.72661 0.67950 0.91407 0.90877 0.88160 0.21189 0.20348 0.14957 1.17426 0.81436 0.72660 0.67963 0.92541 0.89296 0.88549 0.24193 0.17090 0.15454 1.17442 0.81406 0.75359 0.54777 0.91752 0.93595 0.74883 -0.06027 0.13543 0.24827 1.17430 0.81413 0.74544 0.55531 0.95765 0.88459 0.79936 0.14144 0.08848 0.24777 1.17457 0.81420 0.79261 0.24703 0.84889 0.88492 0.73591 0.10043 0.03602 0.16222 1.17420 0.81430 0.72488 0.72497 0.92141 0.89345 0.92158 0.23229 0.19427 0.20193 0.51665 0.26524 0.51584 0.25857 0.51648 0.26151 0.51613 0.26423 0.51806 0.26888 0.51830 0.25504 0.51035 0.24873 0.51033 0.27522 0.50908 0.27834 0.51095 0.25178 0.51012 0.27080 0.50912 0.27934 0.51673 0.26605 0.50628 0.18743 0.49960 0.19817 0.50531 0.25864 0.50522 0.22732 0.50584 0.26231</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.256253 -0.174679 -0.448147 0.514898 -0.391157 -0.395666 -0.630521 -0.410640 0.524484 -0.664143 -0.666086 -0.215562 -0.408462 0.203208 -0.803278 0.218106 0.225593 0.222014 0.219638 0.213053 0.226658 0.240914 0.214447 0.212583 0.237275 0.219076 0.211539 0.217218 0.306285 0.302233 0.236050 0.267462 0.231858</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.57874186e+00 -1.72118313e+00 2.49920419e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0128 -4.3748 0.6352</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9703</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.1459 -82.5258 -94.9370</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.6317 -2.1578 -2.4063</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2763 6.3438 -6.0675 12.6317 -2.1578 -2.4063</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.0459 12.3593 -3.4995 -7.5879 -51.6138 4.2748 -9.1116 -1.1697 -2.1104 -0.9637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4672.8710 -1188.7178 -244.1178 188.9636 -62.6215 -39.2687 -32.5559 -18.8812 -13.3948 -950.1054 -818.0440 -257.3909 -17.2573 -4.0025 -12.9409</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-651.9505631</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.061E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.18E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2054382,4.7164536,-4.5110154,9.3913499,-1.6042948,-1.7890109</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.5787419 -1.7211831 0.2499204</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="-4.22171254"
                        y3="0.77670231"
                        z3="-0.06956765">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000062004 -0.000096336 -0.000018013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000049522 -0.000003825 0.000025866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000100388 -0.000030722 0.000030340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000069868 -0.000104013 -0.000006710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000029905 0.000008503 -0.000071217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001454 -0.000010646 0.000030178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011203 0.000023445 0.000003558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000095220 0.000133697 -0.000018126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000069997 -0.000040529 0.000006536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000041448 0.000037887 0.000056440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018805 -0.000050930 -0.000033496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048681 -0.000114697 0.000020738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000058699 0.000105260 -0.000018366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000106266 0.000098430 -0.000003802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003105 -0.000026062 0.000035326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020268 0.000026623 0.000038961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002565 0.000005076 0.000006989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000031827 -0.000003942 -0.000045092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000028589 0.000000476 -0.000015665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000023333 0.000011505 0.000010367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014781 -0.000025378 0.000001461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016035 -0.000025075 0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016950 0.000015402 -0.000017907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018718 -0.000027007 -0.000017645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031640 -0.000005503 -0.000006115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000024598 0.000007358 0.000005299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005567 0.000036120 0.000014006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000508 0.000008525 0.000001870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006965 -0.000042496 0.000012292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010300 0.000027080 0.000000404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000011338 0.000055931 -0.000010853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013643 -0.000007346 0.000013565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010310 0.000013191 -0.000031963</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.45945352"
                        y3="-0.33302609"
                        z3="0.0371895"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.41092475"
                        y3="-0.70873122"
                        z3="0.15631767"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.19997322"
                        y3="0.28437808"
                        z3="-0.04132782"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.70261628"
                        y3="0.41460733"
                        z3="-0.22944691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60546253"
                        y3="-1.75488119"
                        z3="0.39507515"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00428099"
                        y3="-0.47120521"
                        z3="0.08572306"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.07193963"
                        y3="1.69574382"
                        z3="-0.25254095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27747332"
                        y3="0.14956088"
                        z3="0.0135794"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.27994741"
                        y3="1.13069224"
                        z3="1.01534085"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50597097"
                        y3="-2.71824122"
                        z3="-0.81354057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.20157156"
                        y3="2.28882531"
                        z3="-0.33203608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.39469702"
                        y3="1.54612353"
                        z3="-0.20061051"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77012144"
                        y3="-0.39181555"
                        z3="0.11084613"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.68534319"
                        y3="-1.60648695"
                        z3="0.29770333"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.45129697"
                        y3="-0.30168676"
                        z3="-0.61950234"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.52716341"
                        y3="1.14398959"
                        z3="-1.04186947"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.59076748"
                        y3="-1.88355204"
                        z3="0.88293425"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.85181914"
                        y3="-2.02265228"
                        z3="1.1602068"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.03952533"
                        y3="-1.5578059"
                        z3="0.22283389"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9578012"
                        y3="2.33076225"
                        z3="-0.33606292"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.55930132"
                        y3="1.86168198"
                        z3="1.42119095"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.50897642"
                        y3="0.40282765"
                        z3="1.81502494"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.21405287"
                        y3="1.66582588"
                        z3="0.76036786"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5342406"
                        y3="-2.61263845"
                        z3="-1.32673681"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.29957329"
                        y3="-2.50230179"
                        z3="-1.55173895"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.61797073"
                        y3="-3.76950043"
                        z3="-0.48716867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.26909176"
                        y3="3.37130794"
                        z3="-0.4921346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.37812624"
                        y3="2.0119298"
                        z3="-0.25877968"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.19024031"
                        y3="-1.69542175"
                        z3="0.31249441"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.55417495"
                        y3="-2.33706554"
                        z3="-0.52251482"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.72853718"
                        y3="-1.25956588"
                        z3="0.29555191"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.48455708"
                        y3="-2.12358034"
                        z3="1.25469862"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080778</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18N2O)]</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="-4.22171"
                        y3="0.7767"
                        z3="-0.06957"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.45945"
                        y3="-0.33303"
                        z3="0.03719"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-2.41093"
                        y3="-0.70873"
                        z3="0.15632"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.19997"
                        y3="0.28438"
                        z3="-0.04133"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.70262"
                        y3="0.41461"
                        z3="-0.22945"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.60546"
                        y3="-1.75488"
                        z3="0.39508"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00428"
                        y3="-0.47121"
                        z3="0.08572"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.07194"
                        y3="1.69574"
                        z3="-0.25254"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.27747"
                        y3="0.14956"
                        z3="0.01358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.27995"
                        y3="1.13069"
                        z3="1.01534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.50597"
                        y3="-2.71824"
                        z3="-0.81354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.20157"
                        y3="2.28883"
                        z3="-0.33204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.3947"
                        y3="1.54612"
                        z3="-0.20061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77012"
                        y3="-0.39182"
                        z3="0.11085"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.68534"
                        y3="-1.60649"
                        z3="0.2977"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.4513"
                        y3="-0.30169"
                        z3="-0.6195"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.52716"
                        y3="1.14399"
                        z3="-1.04187"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.59077"
                        y3="-1.88355"
                        z3="0.88293"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.85182"
                        y3="-2.02265"
                        z3="1.16021"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.03953"
                        y3="-1.55781"
                        z3="0.22283"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9578"
                        y3="2.33076"
                        z3="-0.33606"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5593"
                        y3="1.86168"
                        z3="1.42119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.50898"
                        y3="0.40283"
                        z3="1.81503"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.21405"
                        y3="1.66583"
                        z3="0.76037"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.53424"
                        y3="-2.61264"
                        z3="-1.32674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.29957"
                        y3="-2.5023"
                        z3="-1.55174"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.61797"
                        y3="-3.7695"
                        z3="-0.48717"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.26909"
                        y3="3.37131"
                        z3="-0.49214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.37813"
                        y3="2.01193"
                        z3="-0.25878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.19024"
                        y3="-1.69542"
                        z3="0.31249"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.55417"
                        y3="-2.33707"
                        z3="-0.52252"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.72854"
                        y3="-1.25957"
                        z3="0.29555"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.48456"
                        y3="-2.12358"
                        z3="1.2547"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 18 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</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/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/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-11262.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=000080778-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080778</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 14 14 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 2 2 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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">0.000202 0.000049 0.097648 0.019752</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.315554e-05</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">966.6974190406</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="-4.221713"
                                 y3="0.776702"
                                 z3="-0.069568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.459454"
                                 y3="-0.333026"
                                 z3="0.037189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.410925"
                                 y3="-0.708731"
                                 z3="0.156318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.199973"
                                 y3="0.284378"
                                 z3="-0.041328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.702616"
                                 y3="0.414607"
                                 z3="-0.229447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.605463"
                                 y3="-1.754881"
                                 z3="0.395075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.004281"
                                 y3="-0.471205"
                                 z3="0.085723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.07194"
                                 y3="1.695744"
                                 z3="-0.252541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.277473"
                                 y3="0.149561"
                                 z3="0.013579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.279947"
                                 y3="1.130692"
                                 z3="1.015341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.505971"
                                 y3="-2.718241"
                                 z3="-0.813541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.201572"
                                 y3="2.288825"
                                 z3="-0.332036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.394697"
                                 y3="1.546124"
                                 z3="-0.200611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.770121"
                                 y3="-0.391816"
                                 z3="0.110846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.685343"
                                 y3="-1.606487"
                                 z3="0.297703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.451297"
                                 y3="-0.301687"
                                 z3="-0.619502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.527163"
                                 y3="1.14399"
                                 z3="-1.041869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.590767"
                                 y3="-1.883552"
                                 z3="0.882934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.851819"
                                 y3="-2.022652"
                                 z3="1.160207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.039525"
                                 y3="-1.557806"
                                 z3="0.222834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.957801"
                                 y3="2.330762"
                                 z3="-0.336063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.559301"
                                 y3="1.861682"
                                 z3="1.421191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.508976"
                                 y3="0.402828"
                                 z3="1.815025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.214053"
                                 y3="1.665826"
                                 z3="0.760368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.534241"
                                 y3="-2.612638"
                                 z3="-1.326737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.299573"
                                 y3="-2.502302"
                                 z3="-1.551739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.617971"
                                 y3="-3.7695"
                                 z3="-0.487169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.269092"
                                 y3="3.371308"
                                 z3="-0.492135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.378126"
                                 y3="2.01193"
                                 z3="-0.25878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.19024"
                                 y3="-1.695422"
                                 z3="0.312494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.554175"
                                 y3="-2.337066"
                                 z3="-0.522515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.728537"
                                 y3="-1.259566"
                                 z3="0.295552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.484557"
                                 y3="-2.12358"
                                 z3="1.254699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 6.773543 0.000000 2.352974 4.886301 0.000000 5.444066 1.404865 3.750189 0.000000 7.934208 1.474958 6.227848 2.513080 0.000000 7.296241 1.473456 5.129872 2.514841 2.510070 0.000000 4.400923 2.468084 2.419367 1.427332 3.824275 2.924771 0.000000 5.375954 2.474883 4.251942 1.432814 2.926141 3.831176 2.443019 0.000000 3.011440 3.768033 1.428899 2.481719 4.993055 4.341616 1.418299 2.825109 0.000000 8.577911 2.532478 6.992079 3.364378 1.547768 3.393399 4.667427 3.495442 5.731585 0.000000 7.617733 2.532816 5.399502 3.364174 3.404095 1.548778 3.487006 4.674872 4.819011 4.615852 0.000000 4.303131 3.753863 3.755672 2.463056 4.331963 4.975911 2.798430 1.407088 2.419393 4.820862 5.712560 0.000000 2.932781 4.294442 2.498898 2.889582 5.221471 5.220417 2.466751 2.471716 1.417747 5.818308 5.811687 1.411533 0.000000 1.265669 6.230288 1.396394 5.018190 7.523823 6.525857 3.766761 5.285406 2.552615 8.242556 6.756928 4.485145 3.081437 0.000000 2.455490 7.262072 2.449272 6.190901 8.644106 7.292966 4.821425 6.659865 3.844218 9.401254 7.361104 5.972791 4.584280 1.532310 0.000000 8.757080 2.097538 6.917924 3.353933 1.107133 2.558953 4.514228 3.942644 5.781282 2.180317 3.108324 5.333158 6.145366 8.254286 9.274802 0.000000 7.818270 2.118005 6.334755 2.675038 1.105809 3.364193 4.043688 2.637345 5.018704 2.190656 4.001474 3.964590 5.009404 7.545714 8.763837 1.767031 0.000000 8.307771 2.097447 6.158610 3.357093 2.555668 1.106972 3.943937 4.521632 5.346876 3.094861 2.179797 5.767731 6.147487 7.550104 8.301401 2.345234 3.588164 0.000000 6.799744 2.117835 4.572217 2.681600 3.361074 1.106846 2.647000 4.053460 3.978157 3.982508 2.192588 5.003203 5.012769 5.947016 6.606935 3.589759 4.205180 1.766400 0.000000 4.867605 2.718567 2.594236 2.193186 4.184878 2.579252 1.096093 3.446368 2.166420 5.083037 2.916168 3.893916 3.445385 3.985659 4.725712 4.663807 4.589422 3.626729 2.092644 0.000000 6.377501 2.736191 5.344785 2.202013 2.593722 4.200775 3.446547 1.093148 3.917510 2.942588 5.101069 2.159784 3.445758 6.357771 7.748222 3.636983 2.090332 4.681130 4.604592 4.371854 0.000000 7.996482 2.818132 6.621973 3.192691 2.199812 3.878434 4.463738 3.002645 5.320443 1.103808 5.203770 4.171381 5.222252 7.779183 9.014687 3.104875 2.565693 3.783846 4.251077 5.051513 2.423382 0.000000 8.939597 2.811178 7.202215 3.795995 2.197776 3.208633 4.911609 4.214223 6.065669 1.105321 4.545598 5.509639 6.342182 8.489943 9.532844 2.535072 3.110486 2.634281 3.656805 5.133727 3.853907 1.784725 0.000000 9.513833 3.479398 8.008975 4.320180 2.197663 4.317339 5.679178 4.264268 6.707955 1.106315 5.388037 5.559718 6.679325 9.239651 10.436481 2.521298 2.523087 3.904890 5.006931 6.120170 3.499640 1.792554 1.790139 0.000000 6.796992 2.812996 4.624786 3.186960 3.882024 2.201795 2.991292 4.464278 4.163163 5.199688 1.103984 5.294036 5.209812 5.927474 6.506487 3.788125 4.262058 3.105400 2.575622 2.397502 5.059451 5.627745 5.273780 6.016833 0.000000 8.337772 2.817135 6.224479 3.802006 3.227888 2.197842 4.209761 4.926850 5.516516 4.555181 1.105156 6.058101 6.344405 7.562996 8.245108 2.652968 3.688795 2.528889 3.111383 3.830025 5.161078 5.286788 4.608420 5.136571 1.783030 0.000000 8.223358 3.479861 5.922177 4.317803 4.330084 2.199364 4.252430 5.684554 5.548358 5.388096 1.106439 6.684100 6.666294 7.250799 7.657222 3.924834 5.027594 2.525928 2.520380 3.470458 6.137740 6.019813 5.126823 6.151322 1.793788 1.789883 0.000000 4.746973 4.631116 4.653457 3.448263 4.958382 5.943738 3.894734 2.159464 3.413537 5.290236 6.699767 1.096339 2.164086 5.175122 6.701161 5.982406 4.435618 6.663549 6.026882 4.990249 2.462955 4.538323 6.079868 5.877271 6.305250 6.953950 7.702357 0.000000 2.227196 5.384106 2.752341 3.979260 6.287108 6.281127 3.452504 3.464530 2.180375 6.835927 6.821780 2.195319 1.089721 2.802190 4.327339 7.219693 6.019883 7.218447 6.015298 4.338203 4.348320 6.172351 7.370349 7.668092 6.150917 7.367924 7.644480 2.519998 0.000000 3.222460 4.852996 1.023060 3.941870 6.282649 4.796782 2.515661 4.739313 2.080013 7.095367 4.936447 4.499383 3.376949 2.058173 2.496731 6.849900 6.525738 5.812128 4.142938 2.235806 5.816960 6.851235 7.179119 8.143840 4.171345 5.853586 5.297184 5.478137 3.755811 0.000000 3.164055 7.315766 2.775934 6.341430 8.708168 7.241638 4.955091 6.927454 4.148191 9.614159 7.076415 6.354550 5.016482 2.190864 1.106213 9.233131 8.814505 8.277744 6.630774 4.718567 8.014313 9.340020 9.752529 10.634247 6.147481 7.922623 7.313877 7.137814 4.870165 2.587882 0.000000 2.559339 8.244296 3.365911 7.106441 9.592973 8.349299 5.782097 7.435103 4.677298 10.315095 8.435932 6.597900 5.186544 2.150000 1.099369 10.265665 9.655763 9.358622 7.667576 5.776225 8.507008 9.862717 10.482320 11.336412 7.563767 9.298583 8.750807 7.202151 4.715424 3.565081 1.791470 0.000000 3.199126 7.273768 2.740107 6.308076 8.699131 7.151453 4.916271 6.908956 4.122249 9.352225 7.314282 6.350670 5.013172 2.194954 1.106138 9.310285 8.952033 8.087440 6.337884 4.674630 7.992225 8.978512 9.358437 10.424346 6.567261 8.283248 7.495936 7.142504 4.881610 2.516935 1.791344 1.792755 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18N2O</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="4.265836"
                                 y3="-0.941114"
                                 z3="-0.084515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.386943"
                                 y3="0.32908"
                                 z3="0.005083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.490185"
                                 y3="0.582614"
                                 z3="0.164093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.142335"
                                 y3="-0.317001"
                                 z3="-0.079634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.646033"
                                 y3="-0.38157"
                                 z3="-0.286755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.500815"
                                 y3="1.745479"
                                 z3="0.394851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.079026"
                                 y3="0.405756"
                                 z3="0.072593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.047201"
                                 y3="-1.725849"
                                 z3="-0.322644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.337214"
                                 y3="-0.244167"
                                 z3="-0.005743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.249277"
                                 y3="-1.111737"
                                 z3="0.937393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.369494"
                                 y3="2.733647"
                                 z3="-0.790472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.212031"
                                 y3="-2.347942"
                                 z3="-0.407686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.421923"
                                 y3="-1.637887"
                                 z3="-0.251455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.841554"
                                 y3="0.233652"
                                 z3="0.120008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.784726"
                                 y3="1.420938"
                                 z3="0.340802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.374331"
                                 y3="0.361614"
                                 z3="-0.664911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.482713"
                                 y3="-1.096158"
                                 z3="-1.114706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.486075"
                                 y3="1.88698"
                                 z3="0.879234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.746234"
                                 y3="1.97706"
                                 z3="1.170793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.060709"
                                 y3="1.489665"
                                 z3="0.234543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.947643"
                                 y3="-2.336904"
                                 z3="-0.426523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.549472"
                                 y3="-1.869286"
                                 z3="1.33082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.466104"
                                 y3="-0.397063"
                                 z3="1.752231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.194323"
                                 y3="-1.617842"
                                 z3="0.664116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.397066"
                                 y3="2.616116"
                                 z3="-1.299737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.162948"
                                 y3="2.554228"
                                 z3="-1.538544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.458163"
                                 y3="3.779552"
                                 z3="-0.440572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.254315"
                                 y3="-3.427786"
                                 z3="-0.59237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.394113"
                                 y3="-2.126166"
                                 z3="-0.31409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.292482"
                                 y3="1.57056"
                                 z3="0.341655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.67709"
                                 y3="2.173173"
                                 z3="-0.463104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.819162"
                                 y3="1.048726"
                                 z3="0.337305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.589909"
                                 y3="1.920653"
                                 z3="1.308207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 18 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,15,5,6,12,13,8,7,14,9,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNC3CCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s4;s4;s3s7;s5;s6;s8;s9s12;s1s3;s14;s5;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s13;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1273098 0.2866450 0.2378751</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= 8001 NPrTT= 40272 LenC2= 7246 LenP2D= 23789.</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= 186 RedAO= T EigKep= 4.78D-04 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33.</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">-651.586450976276</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.537177026645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049273949631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.791906296389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254729269743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.758883972021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033022324367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.909275831730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150391859709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.949017755539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039741923809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950102853121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001085097582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950488899670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000386046549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950517669250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028769580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950519988676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002319427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570248264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050259588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570459904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570520095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570663809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570686654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570687369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570687404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.950570687410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-651.950570687</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.486093343550e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.450318798295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.183061474212e+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=154626964.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      125320 IEndB=      125320 NGot=  4160749568 MDV=  4009392113</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4009392113 LenY=  4009357076</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=  17391 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 4160749048 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=154511327.</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= 17391 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 4.38D+02 1.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 1.23D+02 1.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 3.70D-01 4.81D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.23D-04 9.00D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.07D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 8.78D-13 7.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 4.40D-16 2.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 102 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 157.32 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">225.450 -1.918 158.010 0.170 7.723 88.514</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.830 -25.685 299.614 0.400 27.989 139.263</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">PT1277.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T19:45:25.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.73111 -14.03592 -14.01301 -10.00234 -9.94402 -9.94210 -9.93706 -9.93459 -9.90208 -9.89370 -9.89317 -9.89286 -9.88972 -9.88653 -9.87709 -0.94386 -0.86343 -0.85479 -0.75583 -0.70282 -0.69185 -0.67941 -0.65137 -0.63738 -0.58350 -0.57520 -0.55343 -0.53783 -0.49270 -0.48038 -0.45215 -0.43270 -0.42711 -0.41265 -0.40279 -0.39923 -0.38911 -0.38107 -0.37102 -0.36508 -0.35514 -0.35233 -0.34489 -0.34037 -0.33491 -0.33060 -0.31609 -0.31312 -0.30818 -0.30405 -0.29376 -0.26718 -0.23543 -0.19689 -0.18881 -0.15623</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="130">-0.04045 -0.01502 0.01119 0.04762 0.07231 0.08109 0.09136 0.09629 0.10370 0.10562 0.11973 0.12290 0.12578 0.13145 0.14033 0.14791 0.15240 0.15419 0.15837 0.16533 0.17319 0.17991 0.18163 0.18618 0.19000 0.20187 0.20422 0.21704 0.22517 0.23635 0.23843 0.25179 0.25422 0.25791 0.26228 0.27493 0.28324 0.28682 0.29392 0.30038 0.30823 0.30978 0.31828 0.33128 0.34056 0.34572 0.35608 0.36791 0.37143 0.38338 0.39483 0.39567 0.40533 0.41350 0.42139 0.43092 0.43173 0.43796 0.44521 0.45818 0.47120 0.49318 0.50239 0.51215 0.51363 0.54081 0.55972 0.57387 0.59101 0.59877 0.63767 0.64867 0.66949 0.69420 0.70322 0.73542 0.75451 0.77619 0.79321 0.81332 0.82912 0.86677 0.87816 0.88506 0.91024 0.93868 0.94917 0.96608 0.98151 1.01232 1.02044 1.02177 1.03873 1.05155 1.06585 1.07127 1.08524 1.08702 1.10121 1.11344 1.11986 1.13623 1.14874 1.16515 1.19024 1.22842 1.23863 1.27661 1.33908 1.36235 1.40828 1.45607 1.49865 1.58160 1.68114 22.30681 22.41794 22.51400 22.52956 22.57821 22.60092 22.61266 22.61867 22.64124 22.66893 22.73686 22.79883 31.49909 31.57166 41.55014</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O N N 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.256253 -0.174621 -0.448142 0.514793 -0.391211 -0.395653 -0.630505 -0.410621 0.524482 -0.664169 -0.666098 -0.215556 -0.408417 0.203202 -0.803271 0.218120 0.225606 0.222016 0.219638 0.213048 0.226656 0.240923 0.214455 0.212586 0.237280 0.219085 0.211540 0.217213 0.306268 0.302235 0.236052 0.267460 0.231858</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.256253 -0.174621 -0.145907 0.514793 0.052515 0.046002 -0.417457 -0.183965 0.524482 0.003795 0.001808 0.001657 -0.102149 0.203202 -0.067901</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.53808255e+00 1.75311389e+00 2.79527690e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25449661e+02 -1.91782087e+00 1.58009894e+02 1.70137065e-01 7.72256574e+00 8.85135200e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-80.9432 -5.4342 -0.0007 -0.0006 0.0005 3.9935 8.0486 39.4462 48.4612</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">-80.9383 39.3032 48.3845 79.6761 82.0997 84.3506 111.1927 138.5953 185.4727 206.7340 221.2761 236.6726 255.7558 298.8448 319.8383 350.6948 401.3231 418.5522 457.8285 511.8148 526.0202 544.0722 572.1447 605.4940 646.0645 651.7145 686.8897 720.7420 773.4061 783.2168 785.8282 828.5785 831.9782 880.5870 901.8090 919.3943 961.4449 974.3705 976.1030 999.5887 1028.4058 1031.9139 1072.2515 1078.2481 1094.9281 1098.3973 1155.2784 1188.0227 1206.4659 1211.8822 1244.6430 1280.1189 1293.9790 1320.2641 1342.6723 1353.0251 1373.7340 1382.9988 1384.5263 1387.7509 1395.2316 1418.6142 1452.0609 1465.9729 1467.2874 1468.7804 1474.1426 1482.7454 1488.8791 1494.7068 1505.2041 1533.6423 1587.8450 1624.1881 1635.0297 2980.0904 2981.0927 2981.9166 2984.9087 2989.4979 3030.5114 3038.0827 3069.6570 3075.4794 3076.2910 3089.2654 3091.1619 3128.5423 3130.6615 3134.2308 3166.8020 3208.7412 3519.3576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">1.0605 3.6371 5.1235 3.0141 3.2931 3.5277 3.2636 2.7420 1.9782 1.1189 1.6566 3.2152 3.6563 2.8840 3.1230 3.1929 2.8041 3.6001 3.0851 3.6446 2.9026 3.1559 3.0653 1.7689 2.0895 4.9981 1.7815 4.3179 1.3213 1.1530 1.2415 2.2684 2.8673 1.4009 3.1545 2.2052 2.5781 2.4189 1.8922 2.0545 1.6583 2.4852 2.1209 1.7988 1.6608 1.6429 1.7356 1.1089 2.7079 2.5922 1.6849 1.4624 1.3033 1.4440 1.2807 1.3404 1.2363 1.9355 1.2203 1.8620 2.6952 2.2673 1.1440 1.0472 1.0444 1.0476 1.0733 1.0616 1.2899 1.8239 1.1427 2.2680 5.1218 6.6320 4.9755 1.0389 1.0361 1.0572 1.0383 1.0606 1.1024 1.1020 1.0984 1.0995 1.0993 1.1007 1.1008 1.0893 1.0881 1.0977 1.0935 1.0949 1.0762</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0041 0.0033 0.0071 0.0113 0.0131 0.0148 0.0238 0.0310 0.0401 0.0282 0.0478 0.1061 0.1409 0.1518 0.1882 0.2314 0.2661 0.3716 0.3810 0.5625 0.4732 0.5504 0.5912 0.3821 0.5139 1.2508 0.4952 1.3215 0.4656 0.4167 0.4517 0.9176 1.1694 0.6400 1.5115 1.0983 1.4041 1.3531 1.0622 1.2095 1.0333 1.5592 1.4367 1.2322 1.1731 1.1679 1.3648 0.9221 2.3223 2.2431 1.5379 1.4120 1.2857 1.4830 1.3603 1.4457 1.3746 2.1811 1.3782 2.1128 3.0912 2.6883 1.4212 1.3260 1.3248 1.3315 1.3743 1.3751 1.6847 2.4009 1.5254 3.1430 7.6083 10.3079 7.8368 5.4359 5.4250 5.5385 5.4505 5.5848 5.9652 5.9926 6.0981 6.1275 6.1294 6.1893 6.1971 6.2817 6.2834 6.3535 6.4611 6.6420 7.8539</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0063 0.2030 6.1072 1.3003 5.1362 0.7504 0.3458 2.9306 1.3777 0.5011 0.8911 4.2858 1.9188 0.1492 0.8543 0.1805 2.3129 6.6169 4.1948 9.3583 0.9801 12.7375 4.6664 26.6203 24.1926 2.8365 38.5599 0.0530 26.7920 5.7627 16.9827 63.5410 6.2040 14.8434 1.7919 3.0798 29.2008 3.1089 3.6102 0.8520 7.6852 30.3482 14.3860 20.4825 17.4351 6.6404 22.5412 15.8535 30.5189 17.4178 139.3481 22.2422 8.8580 35.6905 13.0536 78.6492 38.4132 12.8153 11.6456 88.4104 80.8808 237.8385 11.6344 5.6465 7.9218 19.3708 13.7240 8.5874 87.2896 201.4271 37.5818 66.5525 36.6977 529.3001 50.7383 35.9383 29.7395 47.7192 11.1435 45.1443 10.4040 16.5602 17.5159 38.7806 53.8011 19.2073 71.2078 27.9050 9.8650 8.9276 19.9271 8.3928 8.4100</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 7 7 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.08 -0.37 0.30 0.36 0.02 0.08 -0.51 0.33 -0.40 0.30 -0.02 -0.02 0.09 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 -0.06 -0.03 -0.03 0.15 0.00 0.03 -0.08 -0.01 0.01 -0.05 -0.01 0.03 -0.11 -0.01 0.01 -0.07 0.16 -0.03 0.24 0.00 -0.03 -0.12 -0.01 0.03 -0.14 -0.01 0.02 -0.12 -0.01 -0.02 0.07 -0.01 -0.03 0.16 -0.10 -0.05 0.24 -0.12 -0.03 0.14 0.01 0.06 -0.07 0.01 0.06 -0.09 -0.01 0.01 0.00 -0.01 0.03 -0.13 0.24 0.00 0.16 0.24 -0.02 0.26 0.14 -0.07 0.38 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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 7 7 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 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
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                             dictRef="cc:molmass">206.14191</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99994 0.0111 -1.1E-4 -0.0111 0.99993 -0.00497 6.0E-5 0.00497 0.99999</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.279572</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.295983</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.236281</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-651.670999</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-651.655532</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-651.654588</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-651.714290</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">185.139</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">58.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.652</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.874</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.703</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">183.362</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">52.597</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.075</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
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                        <list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.963</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.899</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.840</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.787</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.248</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.823</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.860</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.273</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.072</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.828</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.666</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.691</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.423</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.311</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.163</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.767</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.467</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.344</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.772</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.116333e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.065705</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.571971</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.495600</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.956673</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000080778</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9703</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.2372 2.6921 2.5580</array>
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</module>
