<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.2942"
                        y3="-0.5767"
                        z3="-0.5282"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4698"
                        y3="-0.6406"
                        z3="-0.5052"/>
                  <atom elementType="N" id="a3" x3="2.2961" y3="2.1251" z3="0.2558"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1136"
                        y3="0.0745"
                        z3="-0.3279"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3020"
                        y3="0.0329"
                        z3="-0.3187"/>
                  <atom elementType="C" id="a6" x3="1.0919" y3="1.4142" z3="0.0603"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0834"
                        y3="-0.6162"
                        z3="-0.5174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3236"
                        y3="1.3725"
                        z3="0.0696"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1267"
                        y3="2.0631"
                        z3="0.2591"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5473"
                        y3="-1.7223"
                        z3="0.2823"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5875"
                        y3="-0.2330"
                        z3="0.2826"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.0413"
                        y3="-1.8678"
                        z3="0.4774"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.4914"
                        y3="-1.4258"
                        z3="0.5103"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.0771"
                        y3="-1.6578"
                        z3="-0.8285"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.2499"
                        y3="1.9224"
                        z3="0.2076"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.1570"
                        y3="3.1086"
                        z3="0.5559"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0637"
                        y3="-1.6256"
                        z3="1.2623"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1502"
                        y3="-2.6100"
                        z3="-0.2218"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2788"
                        y3="0.1382"
                        z3="1.2679"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.1363"
                        y3="0.5515"
                        z3="-0.2500"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.2726"
                        y3="-2.7458"
                        z3="1.0871"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5490"
                        y3="-1.9644"
                        z3="-0.4880"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.4542"
                        y3="-0.9792"
                        z3="0.9663"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.3666"
                        y3="-1.1464"
                        z3="1.1036"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.8305"
                        y3="-1.8404"
                        z3="-0.4448"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9523"
                        y3="-2.2248"
                        z3="1.0301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.1828"
                        y3="1.6588"
                        z3="0.1170"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.2727"
                        y3="3.0958"
                        z3="0.5384"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/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-12098.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=000066806.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">000066806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 10 5 11 6 27 28 6 7 7 8 9 14 9 15 16 12 17 18 13 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.3631 1.426 1.3609 1.4269 1.412 1.0114 1.0113 1.395 1.3949 1.3949 1.3949 1.3948 1.0871 1.3948 1.086 1.0872 1.5137 1.0971 1.0954 1.5138 1.0972 1.0956 1.0937 1.095 1.095 1.0936 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">4 5 6 6 27 1 1 6 2 2 7 3 3 4 4 4 5 5 5 9 6 6 8 1 1 1 12 12 17 2 2 2 13 13 19 10 10 10 21 21 22 11 11 11 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">10 11 27 28 28 6 7 7 7 8 8 4 9 9 5 14 14 9 15 15 8 16 16 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">117.0019 117.0729 119.7729 120.148 120.0783 120.8755 119.1251 119.9994 119.9881 120.0078 120.004 120.5832 119.4147 120.0021 119.9926 120.5535 119.4517 120.0021 122.3331 117.6422 119.9998 120.7046 119.2946 109.006 111.0186 108.9748 109.1719 109.8299 108.8277 109.0067 111.842 109.1793 107.4268 109.7694 109.5866 110.9626 110.6376 110.5914 108.8209 108.833 106.8806 110.9857 110.6121 110.631 108.7891 108.8358 106.8703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 10 4 4 4 11 11 5 5 5 27 27 28 28 1 1 7 7 1 1 6 6 2 2 8 8 2 2 7 7 3 3 4 4 5 5 15 15 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">4 4 10 10 10 5 5 11 11 11 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">6 7 12 17 18 7 8 13 19 20 4 9 4 9 3 9 3 9 5 14 5 14 4 14 4 14 9 15 9 15 8 16 8 16 6 16 6 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">120.068 -59.9926 -150.607 -30.3124 89.5359 150.0727 -30.0006 -150.6003 -31.9593 89.4939 -0.2449 179.7396 -179.9209 0.0637 -0.0707 179.9448 179.9904 0.0059 -179.9387 -0.491 0.0013 179.449 179.9195 0.4657 -0.0072 -179.461 -179.9208 -1.6905 0.0059 178.2362 -179.9918 0.3845 -0.0072 -179.6309 0.0013 179.6303 -178.3108 1.3183 -179.3633 -58.469 59.758 59.2114 -179.8943 -61.6673 -60.0366 60.8577 179.0847 -179.3977 -58.5451 59.6781 59.2327 -179.9147 -61.6915 -59.8573 60.9952 179.2184</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5414 LenP2D= 18201.</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= 160 RedAO= T EigKep= 3.36D-04 NBF= 160</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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 11 out of a maximum of 141</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="78">0.00281 0.00472 0.00593 0.00773 0.01416 0.01560 0.01702 0.01949 0.02039 0.02152 0.02158 0.02158 0.02161 0.02171 0.02180 0.02225 0.02379 0.05440 0.05531 0.05572 0.05736 0.05777 0.05787 0.05802 0.05845 0.11156 0.11211 0.13585 0.13947 0.15568 0.15989 0.16000 0.16000 0.16001 0.16008 0.16020 0.16036 0.16043 0.16090 0.16213 0.21996 0.22033 0.22302 0.22464 0.23861 0.24909 0.25087 0.25242 0.26397 0.29635 0.31010 0.31123 0.33983 0.34052 0.34174 0.34199 0.34233 0.34236 0.34243 0.34362 0.34396 0.34728 0.35145 0.35203 0.35774 0.36507 0.41599 0.42473 0.43012 0.44424 0.45711 0.45747 0.45804 0.46473 0.46903 0.50409 0.52480 0.55153</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94709610D-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">0.00204463 0.00000509 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000271 0.00000093 0.00000093</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.66964 2.78224 2.67282 2.77868 2.63895 1.91915 1.91609 2.70964 2.65318 2.68181 2.66663 2.67096 2.06571 2.67950 2.06621 2.07248 2.88498 2.09678 2.09680 2.88628 2.09903 2.09896 2.08859 2.08556 2.08557 2.08901 2.08540 2.08531 2.05309 2.04345 2.07299 2.11390 2.09626 1.98482 2.17998 2.11838 2.00268 2.18446 2.09605 2.07139 2.15903 2.05276 2.09010 2.13256 2.06053 2.08530 2.12025 2.07764 2.12378 2.07774 2.08167 1.87019 1.90723 1.90736 1.94331 1.94277 1.89255 1.86582 1.91399 1.91404 1.93950 1.94043 1.89006 1.92035 1.93256 1.93245 1.89219 1.89209 1.89313 1.92371 1.93059 1.92942 1.89446 1.89456 1.89013 -3.13911 0.00196 3.13709 -1.03839 1.02997 -3.13931 0.00313 -3.13424 -1.02989 1.04345 0.00462 -3.13738 3.13751 -0.00449 -0.00213 3.13985 3.13996 -0.00124 -3.14054 0.00174 0.00049 -3.14041 -3.13992 0.00101 0.00086 -3.14139 3.13927 -0.00192 -0.00142 3.14057 -3.14051 0.00066 0.00067 -3.14134 0.00064 -3.14053 -3.14134 0.00068 3.13832 -1.05343 1.04708 1.05365 -3.13809 -1.03759 -1.06036 1.03108 3.13158 3.13909 -1.04893 1.04454 1.05110 -3.13691 -1.04344 -1.05552 1.03965 3.13312</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">-0.00007 0.00007 -0.00004 0.00005 0.00007 -0.00001 0.00000 -0.00004 0.00000 0.00005 -0.00009 -0.00007 -0.00002 0.00008 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00005 -0.00006 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00025 0.00030 0.00013 0.00026 0.00006 -0.00003 -0.00001 -0.00008 -0.00014 0.00012 -0.00020 -0.00014 -0.00004 0.00013 -0.00005 -0.00003 -0.00008 -0.00014 -0.00013 -0.00011 -0.00013 -0.00013 -0.00003 -0.00002 -0.00004 -0.00004 0.00000 -0.00002 -0.00041 -0.00012 0.00014 -0.00014 0.00003 -0.00005 -0.00006 0.00011 -0.00014 0.00004 0.00010 0.00009 -0.00011 0.00002 -0.00015 0.00024 -0.00009 -0.00003 0.00029 -0.00026 -0.00005 0.00013 -0.00009 -0.00017 -0.00008 -0.00023 -0.00009 0.00021 0.00034 -0.00012 -0.00007 -0.00012 -0.00006 0.00004 0.00032 0.00025 0.00020 -0.00021 -0.00007 -0.00006 -0.00010 0.00017 0.00007 -0.00001 -0.00008 -0.00004 -0.00011 0.00123 0.00145 0.00056 0.00031 0.00055 -0.00221 -0.00236 0.00223 0.00205 0.00232 -0.00124 -0.00093 0.00324 0.00355 0.00053 0.00024 0.00032 0.00003 -0.00033 -0.00031 -0.00009 -0.00007 -0.00006 -0.00008 0.00009 0.00007 0.00014 0.00006 -0.00002 -0.00010 -0.00027 -0.00013 0.00004 0.00017 -0.00004 -0.00018 0.00004 -0.00010 -0.00098 -0.00079 -0.00093 -0.00073 -0.00054 -0.00068 -0.00125 -0.00106 -0.00120 0.00025 0.00031 0.00020 0.00044 0.00050 0.00039 0.00005 0.00011 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">-0.00016 0.00003 -0.00013 -0.00001 0.00009 -0.00001 0.00001 -0.00004 0.00010 0.00002 -0.00008 -0.00005 -0.00004 0.00007 0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00001 0.00001 0.00048 -0.00007 0.00010 -0.00007 0.00000 -0.00008 0.00030 -0.00021 0.00006 -0.00005 -0.00001 -0.00010 -0.00006 0.00016 0.00012 0.00016 -0.00028 -0.00002 0.00008 -0.00006 -0.00003 0.00009 -0.00006 0.00002 0.00014 -0.00007 -0.00016 0.00010 -0.00002 0.00009 -0.00004 -0.00009 0.00005 0.00001 -0.00002 -0.00004 -0.00007 0.00007 0.00004 0.00004 -0.00004 -0.00003 0.00001 0.00004 -0.00002 0.00003 -0.00005 0.00041 0.00039 -0.00091 -0.00102 -0.00100 -0.00101 -0.00120 0.00108 0.00117 0.00106 -0.00137 -0.00129 0.00179 0.00186 0.00015 0.00008 0.00016 0.00009 -0.00006 -0.00034 -0.00007 -0.00035 -0.00022 0.00005 -0.00004 0.00023 0.00032 -0.00007 0.00012 -0.00027 -0.00008 0.00005 -0.00001 0.00012 -0.00010 -0.00023 0.00029 0.00016 0.00052 0.00050 0.00045 0.00043 0.00041 0.00036 0.00050 0.00048 0.00043 0.00068 0.00065 0.00063 0.00065 0.00062 0.00059 0.00064 0.00061 0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00009 0.00033 0.00000 0.00025 0.00014 -0.00004 0.00000 -0.00012 -0.00004 0.00014 -0.00028 -0.00019 -0.00008 0.00019 -0.00004 -0.00005 -0.00011 -0.00013 -0.00013 -0.00008 -0.00012 -0.00013 -0.00005 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00008 -0.00019 0.00023 -0.00022 0.00002 -0.00014 0.00024 -0.00011 -0.00008 -0.00001 0.00009 -0.00002 -0.00017 0.00019 -0.00004 0.00041 -0.00037 -0.00006 0.00037 -0.00032 -0.00008 0.00023 -0.00015 -0.00015 0.00007 -0.00030 -0.00025 0.00030 0.00032 -0.00002 -0.00011 -0.00021 -0.00001 0.00005 0.00029 0.00021 0.00013 -0.00014 -0.00003 -0.00002 -0.00015 0.00014 0.00008 0.00003 -0.00009 -0.00001 -0.00016 0.00164 0.00184 -0.00035 -0.00070 -0.00045 -0.00322 -0.00357 0.00331 0.00322 0.00338 -0.00260 -0.00222 0.00503 0.00541 0.00068 0.00032 0.00048 0.00012 -0.00039 -0.00064 -0.00016 -0.00042 -0.00028 -0.00003 0.00005 0.00030 0.00046 -0.00001 0.00010 -0.00038 -0.00035 -0.00009 0.00003 0.00029 -0.00014 -0.00040 0.00032 0.00006 -0.00046 -0.00029 -0.00048 -0.00030 -0.00013 -0.00032 -0.00075 -0.00058 -0.00077 0.00093 0.00096 0.00083 0.00109 0.00111 0.00098 0.00069 0.00072 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.66973 2.78258 2.67282 2.77893 2.63910 1.91911 1.91608 2.70953 2.65314 2.68195 2.66635 2.67077 2.06563 2.67970 2.06617 2.07243 2.88487 2.09665 2.09667 2.88620 2.09890 2.09883 2.08854 2.08554 2.08558 2.08897 2.08541 2.08530 2.05316 2.04325 2.07322 2.11368 2.09628 1.98469 2.18022 2.11828 2.00260 2.18444 2.09614 2.07138 2.15886 2.05295 2.09006 2.13296 2.06016 2.08524 2.12062 2.07732 2.12370 2.07797 2.08152 1.87003 1.90730 1.90706 1.94306 1.94307 1.89287 1.86580 1.91387 1.91383 1.93949 1.94048 1.89035 1.92056 1.93269 1.93231 1.89216 1.89208 1.89298 1.92386 1.93066 1.92945 1.89437 1.89455 1.88997 -3.13747 0.00381 3.13674 -1.03909 1.02952 3.14065 -0.00043 -3.13093 -1.02667 1.04683 0.00202 -3.13960 -3.14064 0.00092 -0.00145 3.14017 3.14045 -0.00112 -3.14093 0.00109 0.00033 -3.14083 -3.14020 0.00098 0.00092 -3.14109 3.13974 -0.00193 -0.00132 3.14019 -3.14086 0.00057 0.00070 -3.14105 0.00050 -3.14093 -3.14101 0.00074 3.13786 -1.05371 1.04660 1.05335 -3.13822 -1.03791 -1.06111 1.03050 3.13081 3.14002 -1.04797 1.04537 1.05219 -3.13580 -1.04246 -1.05483 1.04037 3.13371</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">0.000091 0.000025 0.008644 0.002044</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">-4.534767e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 3 4 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 10 5 11 6 27 28 6 7 7 8 9 14 9 15 16 12 17 18 13 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4127 1.4723 1.4144 1.4704 1.3965 1.0156 1.0139 1.4339 1.404 1.4192 1.4111 1.4134 1.0931 1.4179 1.0934 1.0967 1.5267 1.1096 1.1096 1.5274 1.1108 1.1107 1.1052 1.1036 1.1036 1.1055 1.1035 1.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">4 5 6 6 27 1 1 6 2 2 7 3 3 4 4 4 5 5 5 9 6 6 8 1 1 1 12 12 17 2 2 2 13 13 19 10 10 10 21 21 22 11 11 11 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">10 11 27 28 28 6 7 7 7 8 8 4 9 9 5 14 14 9 15 15 8 16 16 12 17 18 17 18 18 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">117.6331 117.0808 118.7734 121.1176 120.1071 113.7219 124.9038 121.3743 114.7448 125.1601 120.095 118.682 123.7032 117.6147 119.7537 122.1866 118.0597 119.4787 121.4815 119.0398 121.6835 119.0458 119.2707 107.1537 109.2765 109.2835 111.3436 111.3126 108.4353 106.9035 109.6633 109.6663 111.125 111.1787 108.2924 110.0281 110.7276 110.721 108.4147 108.409 108.4684 110.2207 110.6144 110.5476 108.5445 108.5502 108.2967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 10 4 4 4 11 11 5 5 5 27 27 28 28 1 1 7 7 1 1 6 6 2 2 8 8 2 2 7 7 3 3 4 4 5 5 15 15 1 1 1 17 17 17 18 18 18 2 2 2 19 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 10 10 10 5 5 11 11 11 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">6 7 12 17 18 7 8 13 19 20 4 9 4 9 3 9 3 9 5 14 5 14 4 14 4 14 9 15 9 15 8 16 8 16 6 16 6 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-179.8577 0.1125 179.7421 -59.4956 59.013 180.1305 0.1795 -179.5786 -59.0084 59.785 0.2647 -179.7589 -180.2337 -0.2573 -0.122 179.9001 179.9065 -0.0713 -179.9398 0.0996 0.0283 -179.9323 -179.9042 0.058 0.0495 -179.9883 179.8671 -0.11 -0.0815 179.9413 -179.9382 0.0376 0.0384 -179.9857 0.0369 -179.9389 -179.9854 0.0388 179.8125 -60.3568 59.9931 60.3699 -179.7995 -59.4495 -60.7542 59.0765 179.4264 179.8565 -60.0991 59.8479 60.2238 -179.7318 -59.7848 -60.4766 59.5678</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.2942"
                                 y3="-0.5767"
                                 z3="-0.5282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4698"
                                 y3="-0.6406"
                                 z3="-0.5052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="2.2961" y3="2.1251" z3="0.2558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.1136"
                                 y3="0.0745"
                                 z3="-0.3279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3020"
                                 y3="0.0329"
                                 z3="-0.3187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.0919" y3="1.4142" z3="0.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0834"
                                 y3="-0.6162"
                                 z3="-0.5174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3236"
                                 y3="1.3725"
                                 z3="0.0696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1267"
                                 y3="2.0631"
                                 z3="0.2591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5473"
                                 y3="-1.7223"
                                 z3="0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5875"
                                 y3="-0.2330"
                                 z3="0.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.0413"
                                 y3="-1.8678"
                                 z3="0.4774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.4914"
                                 y3="-1.4258"
                                 z3="0.5103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.0771"
                                 y3="-1.6578"
                                 z3="-0.8285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.2499"
                                 y3="1.9224"
                                 z3="0.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.1570"
                                 y3="3.1086"
                                 z3="0.5559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.0637"
                                 y3="-1.6256"
                                 z3="1.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.1502"
                                 y3="-2.6100"
                                 z3="-0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2788"
                                 y3="0.1382"
                                 z3="1.2679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.1363"
                                 y3="0.5515"
                                 z3="-0.2500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.2726"
                                 y3="-2.7458"
                                 z3="1.0871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.5490"
                                 y3="-1.9644"
                                 z3="-0.4880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.4542"
                                 y3="-0.9792"
                                 z3="0.9663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.3666"
                                 y3="-1.1464"
                                 z3="1.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.8305"
                                 y3="-1.8404"
                                 z3="-0.4448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9523"
                                 y3="-2.2248"
                                 z3="1.0301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.1828"
                                 y3="1.6588"
                                 z3="0.1170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.2727"
                                 y3="3.0958"
                                 z3="0.5384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.764484 0.000000 2.813251 5.562555 0.000000 1.363084 3.658355 2.438026 0.000000 3.653513 1.360934 4.201628 2.415976 0.000000 2.399071 4.150626 1.411983 1.394979 2.789693 0.000000 2.377953 2.386556 3.711413 1.394914 1.394919 2.416111 0.000000 4.152737 2.386785 3.701798 2.789759 1.394909 2.415878 2.416111 0.000000 3.667307 3.658451 2.423595 2.416080 2.415967 1.394840 2.789888 1.394779 0.000000 1.425963 5.192449 3.855683 2.378304 4.273060 3.464838 2.963707 4.960534 4.634659 0.000000 5.947262 1.426892 6.338620 4.750538 2.378187 4.965830 3.614631 2.783566 4.153284 6.312985 0.000000 2.393852 6.698205 4.363265 3.604506 5.726892 4.432207 4.423718 6.280764 5.733398 1.513694 7.804429 0.000000 6.916923 2.394712 7.664452 5.862551 3.603792 6.280234 4.598052 4.249665 5.593401 7.048631 1.513821 8.544204 0.000000 2.623361 2.619968 4.595445 2.160840 2.149126 3.404954 1.087085 3.397508 3.876910 2.850528 3.948102 4.325586 4.618685 0.000000 5.237914 2.669346 4.550772 3.874871 2.178467 3.383429 3.415236 1.086032 2.128480 6.025159 2.537823 7.349667 4.040593 4.314209 0.000000 4.556873 4.531167 2.659893 3.406067 3.396451 2.162490 3.877051 2.147437 1.087234 5.543076 4.796802 6.511255 6.272949 4.964022 2.430764 0.000000 2.087873 4.964565 3.890347 2.514312 4.071624 3.410217 2.965849 4.678134 4.405766 1.097096 5.902136 2.141409 6.601118 2.992575 5.683999 5.276662 0.000000 2.061292 5.030234 4.761361 2.879642 4.348792 4.170583 3.008586 5.292684 5.220479 1.095361 6.231031 2.148488 6.785952 2.497125 6.331502 6.215334 1.782997 0.000000 5.898761 2.098784 6.004301 4.673737 2.536952 4.710572 3.737245 2.604271 3.828662 6.194861 1.097224 7.631041 2.119069 4.227457 2.316515 4.367591 5.626129 6.264651 0.000000 6.534643 2.064813 6.641372 5.272101 2.882173 5.307976 4.226231 2.947451 4.315207 7.079832 1.095575 8.558929 2.147991 4.657550 2.376398 4.798235 6.742909 7.036758 1.791687 0.000000 3.350859 7.240666 5.321962 4.464930 6.385422 5.336363 5.107284 7.022333 6.570003 2.161461 8.291113 1.093672 8.881599 4.875772 8.068991 7.360539 2.482898 2.497247 8.085406 9.130697 0.000000 2.647914 7.142569 4.727876 3.998089 6.184826 4.864886 4.824690 6.777407 6.216195 2.158420 8.354292 1.095029 9.111286 4.648736 7.862322 6.997963 3.058603 2.498380 8.293284 9.045487 1.779866 0.000000 2.657280 7.086730 3.846932 3.734280 5.984096 4.225430 4.787792 6.302185 5.544400 2.157851 8.105134 1.095043 8.968341 4.920822 7.344376 6.175897 2.493981 3.062598 7.819133 8.810171 1.780013 1.759146 0.000000 7.853355 3.351943 8.374870 6.747798 4.464825 7.025480 5.551662 4.874409 6.202469 7.977218 2.161837 9.456274 1.093638 5.654498 4.464770 6.748699 7.447428 7.771814 2.456848 2.495743 9.771005 10.075785 9.823183 0.000000 7.236383 2.648787 8.185625 6.246025 3.996932 6.776605 4.902948 4.783898 6.152928 7.414483 2.158216 8.919643 1.095033 4.772356 4.609098 6.880087 7.105654 7.026534 3.042363 2.498209 9.275392 9.380419 9.430722 1.779489 0.000000 6.645547 2.657939 7.652691 5.726630 3.733706 6.294981 4.466625 4.557762 5.797908 6.561746 2.158495 8.020634 1.095090 4.335096 4.557844 6.563103 6.050224 6.241485 2.468587 3.062736 8.241582 8.639707 8.498519 1.780054 1.759070 0.000000 2.490653 6.134025 1.011404 2.643772 4.790284 2.105922 4.030651 4.515734 3.337131 3.444274 7.031592 3.647440 8.280265 4.745604 5.439846 3.667263 3.653954 4.404963 6.737141 7.411479 4.639963 3.919197 3.049067 9.051783 8.762020 8.174702 0.000000 3.824311 6.127079 1.011271 3.349962 4.784815 2.109656 4.521600 4.015334 2.627089 4.832709 6.744501 5.269629 8.136259 5.476010 4.684037 2.429797 4.781143 5.757522 6.332355 6.940484 6.198787 5.642753 4.641946 8.756404 8.705642 8.203730 1.752378 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3522444 0.4158606 0.3319992</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  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="160">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4001 0.6024 2.5574</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6577</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.3962 -68.2267 -82.5716</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7281 0.3603 0.9511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6686 3.8381 -10.5068 -1.7281 0.3603 0.9511</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.5883 31.8455 -9.8897 21.8157 12.7289 15.7375 -1.2990 -0.8548 5.8213 2.6646</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3017.7506 -895.6556 -185.0604 17.4063 -5.0390 30.1151 34.5579 -0.3900 -0.7129 -653.6268 -581.7750 -203.2085 -1.0844 16.0596 -1.8806</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.498912"
                                 y3="-0.32583"
                                 z3="0.178329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.352293"
                                 y3="-0.881666"
                                 z3="0.267767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.297845"
                                 y3="2.338631"
                                 z3="0.095524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.179026"
                                 y3="0.177804"
                                 z3="0.180995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.256907"
                                 y3="0.011869"
                                 z3="0.220417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.107684"
                                 y3="1.609157"
                                 z3="0.134571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.018284"
                                 y3="-0.610923"
                                 z3="0.223588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.357203"
                                 y3="1.41864"
                                 z3="0.173559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.175657"
                                 y3="2.201401"
                                 z3="0.131577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.672241"
                                 y3="-1.787268"
                                 z3="0.221012">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.698778"
                                 y3="-0.290831"
                                 z3="0.263774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.173617"
                                 y3="-2.063367"
                                 z3="0.202255">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.69218"
                                 y3="-1.449079"
                                 z3="0.330282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.057206"
                                 y3="-1.702742"
                                 z3="0.260314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.327801"
                                 y3="1.922053"
                                 z3="0.169182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-0.257564"
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                                 z3="0.096241">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
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                                 y3="-2.185389"
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                           </atom>
                           <atom elementType="H"
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                                 x3="2.167597"
                                 y3="-2.241899"
                                 z3="-0.656379">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.812916"
                                 y3="0.385141"
                                 z3="1.137739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.841599"
                                 y3="0.307726"
                                 z3="-0.660908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.35866"
                                 y3="-3.152462"
                                 z3="0.236444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.633448"
                                 y3="-1.660285"
                                 z3="-0.716486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.667047"
                                 y3="-1.598501"
                                 z3="1.073137">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.728409"
                                 y3="-1.064033"
                                 z3="0.332845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.568313"
                                 y3="-2.11758"
                                 z3="-0.53896">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-4.535522"
                                 y3="-2.041481"
                                 z3="1.24801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.179941"
                                 y3="1.835356"
                                 z3="0.096979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290433"
                                 y3="3.351879"
                                 z3="0.058577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.883764 0.000000 2.673319 5.658954 0.000000 1.412712 3.687848 2.434796 0.000000 3.771206 1.414397 4.250374 2.441897 0.000000 2.383612 4.265370 1.396474 1.433882 2.854818 0.000000 2.497368 2.386397 3.729969 1.404004 1.419152 2.474565 0.000000 4.232355 2.508084 3.769860 2.823507 1.411119 2.472546 2.452263 0.000000 3.680001 3.776453 2.477568 2.435684 2.443572 1.413410 2.820505 1.417931 0.000000 1.472299 5.105707 4.144751 2.468360 4.321470 3.740457 2.902978 5.149419 4.901837 0.000000 6.198378 1.470416 6.549951 4.900964 2.460943 5.169983 3.731035 2.900586 4.317531 6.544542 0.000000 2.413346 6.632361 4.786177 3.740437 5.813564 4.784554 4.401913 6.535684 6.091751 1.526667 8.069713 0.000000 7.279876 2.408513 7.953760 6.094268 3.734641 6.559690 4.785641 4.401186 5.810720 7.372992 1.527354 8.887975 0.000000 2.804378 2.545566 4.623884 2.191169 2.160642 3.476778 1.093129 3.427988 3.913199 2.616696 4.012595 4.132585 4.756670 0.000000 5.324493 2.805559 4.644950 3.916680 2.190489 3.449878 3.452976 1.093391 2.170523 6.225927 2.604877 7.625818 4.120774 4.340012 0.000000 4.550993 4.675200 2.728326 3.432876 3.433603 2.169258 3.917203 2.175766 1.096711 5.867152 4.972370 6.953640 6.497841 5.009811 2.484904 0.000000 2.115988 4.815362 4.644669 2.748049 4.198584 4.075276 2.843095 5.155704 5.090148 1.109567 6.257500 2.189726 6.978753 2.367008 6.190229 6.096163 0.000000 2.116087 4.809749 4.643659 2.744709 4.192311 4.071812 2.837952 5.149035 5.084745 1.109581 6.250416 2.189347 6.975572 2.363211 6.182932 6.090921 1.800270 0.000000 6.423794 2.120158 6.499517 5.087026 2.741166 5.168836 4.062746 2.833423 4.188175 6.900508 1.110756 8.405654 2.188482 4.484080 2.346438 4.710572 6.539238 6.773975 0.000000 6.427115 2.120171 6.510725 5.092383 2.746798 5.178988 4.065089 2.846522 4.201567 6.899051 1.110723 8.403024 2.189134 4.482333 2.363618 4.726444 6.780001 6.527714 1.800540 0.000000 3.384064 7.084800 5.866764 4.604760 6.445762 5.766476 5.029756 7.319154 7.016758 2.169793 8.550554 1.105233 9.210213 4.539247 8.394283 7.930462 2.533139 2.535156 8.949951 8.945524 0.000000 2.671648 7.097575 4.701673 4.014607 6.194366 4.883089 4.825416 6.794105 6.225699 2.177466 8.500723 1.103633 9.386568 4.679522 7.878866 7.009437 3.107169 2.534227 8.886111 8.700723 1.791697 0.000000 2.668554 7.101663 4.697857 4.014657 6.197876 4.882525 4.827841 6.797351 6.227165 2.177384 8.506004 1.103634 9.389851 4.682113 7.882851 7.010519 2.536944 3.106837 8.709121 8.890314 1.791634 1.791004 0.000000 8.261818 3.381664 8.720962 7.019820 4.600493 7.342848 5.765564 5.029560 6.444891 8.432467 2.173019 9.953182 1.105458 5.821215 4.528535 6.998767 8.048071 8.044429 2.533194 2.535609 10.301446 10.431907 10.435478 0.000000 7.326019 2.662524 8.210025 6.230492 4.009566 6.823427 4.887573 4.829468 6.196664 7.287818 2.176576 8.773464 1.103548 4.712362 4.673328 6.948123 6.974336 6.738080 3.105729 2.534776 9.020148 9.214827 9.389365 1.793273 0.000000 7.319218 2.659424 8.198080 6.222525 4.002688 6.812686 4.881914 4.819605 6.185216 7.284999 2.175692 8.771727 1.103497 4.709930 4.663423 6.935414 6.737785 6.971275 2.534327 3.105522 9.020201 9.384805 9.214885 1.793296 1.788890 0.000000 2.267409 6.165792 1.015570 2.599653 4.798537 2.084905 3.999549 4.556885 3.375682 3.660129 7.201754 4.024738 8.533009 4.721894 5.508897 3.734365 4.268539 4.268067 7.217088 7.225654 5.127101 3.872197 3.867266 9.371274 8.721557 8.711092 0.000000 3.685560 6.286619 1.013949 3.365259 4.874985 2.107546 4.570962 4.129877 2.722229 5.155870 7.012995 5.735147 8.478202 5.529665 4.835775 2.548922 5.643127 5.640621 6.871462 6.883774 6.827566 5.586791 5.584254 9.158456 8.792862 8.780476 1.758562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2673398 0.4002307 0.3065701</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5886 NPrTT= 29721 LenC2= 5386 LenP2D= 17978.</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= 160 RedAO= T EigKep= 3.91D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-594.192383327013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.285021352785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092638025772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.444830364501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.159809011716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.449054420954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004224056453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455298665391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006244244437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455856048013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000557382622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455872003040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015955027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455874469433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002466394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887627603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013158170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887726682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887816786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887915408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887920220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887920358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887920377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.455887920385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-594.455887920</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.924252693849e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.973054480754e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.932950011425e+02</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 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">1.57424519e-01 2.37003548e-01 1.00617463e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034841134 0.017499891 -0.014280943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008485846 -0.035219109 -0.013562446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005246523 -0.008396464 -0.001084633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029652718 -0.008558743 -0.004039732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008594791 0.013718294 0.003445607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034632898 0.030808571 0.007542048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005735864 -0.007633913 -0.003391729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115638 0.017825304 0.003985115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010409885 0.002790100 -0.000231588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006837915 -0.020476247 0.011220225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020234728 0.000318034 0.009038230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005608927 0.002863207 -0.003982517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000478345 -0.007994622 -0.006022435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200675 -0.004834711 -0.001389857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006036973 -0.000160902 0.000198445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001987493 0.005525100 0.001669598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006574553 0.001254499 0.005458887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004354155 -0.008780867 -0.001694685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005883890 0.006617828 0.004425668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004699593 0.009028925 -0.001613997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001381188 -0.005942445 0.003654382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773001 -0.002156328 -0.005464045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990287 0.004592807 0.004623430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005825613 0.002408959 0.003667522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429554 -0.001942394 -0.005232380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002917374 -0.003589842 0.004233070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003019475 -0.001695126 -0.001627457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781013 0.002130194 0.000456218</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035219109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010539614</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479237688951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479265853925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028164974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479265368033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000485891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479266148455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000780421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479266165688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479266174549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479266174855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479266174856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479266174873</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">-594.479266175</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.915228072302e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.940205602618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.775166850515e+02</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=85137526.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97326 IEndB=       97326 NGot=   939524096 MDV=   856473131</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856473131 LenY=   856447090</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=  12880 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="160">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="160">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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="160">29.116445 29.116351 22.047212 15.959657 15.956034 15.959681 15.956772 15.956334 15.956375 15.954870 15.953942 15.955116 15.956438 2.509377 2.520202 1.870922 1.626823 1.550687 1.536978 1.663484 1.784760 1.495394 1.550324 1.522978 1.610427 1.387447 1.368794 1.587875 1.574021 1.028014 1.015937 1.471191 1.242271 1.531652 1.126912 1.155713 1.307892 1.444379 1.353336 1.217462 1.098212 1.531191 1.316868 2.154431 2.094744 1.602249 1.703068 1.613635 1.746526 1.514157 1.764728 1.934702 1.943476 1.318825 1.278410 1.264522 1.168143 1.140914 1.891784 1.242975 1.366794 1.378360 1.271378 1.161499 1.053547 1.152880 1.202363 1.388815 1.162280 1.765715 1.162944 1.457942 1.715385 1.981243 1.322584 1.469514 1.131054 1.545496 1.367520 1.422964 1.435933 1.030844 1.448753 1.336027 1.261058 1.363679 1.737950 2.199856 1.376872 2.005665 1.930887 1.463484 2.140755 2.348034 2.292729 2.035164 1.536871 2.153001 2.601481 2.631410 1.490391 2.306873 1.746508 2.063008 2.111951 1.739847 2.398172 3.209051 2.152116 1.974825 2.145750 2.712857 2.249024 2.697748 2.789604 2.639723 2.693427 2.812270 3.011325 3.062625 2.982847 2.911630 2.952792 3.024143 2.933768 2.813210 2.861081 2.514648 2.986367 2.491174 2.636176 2.592885 2.604615 2.613713 2.653358 2.994442 3.018998 2.804715 2.736790 2.723139 2.724059 2.694902 2.757127 3.142223 3.465909 5.341863 5.470167 57.410438 57.404434 57.404817 57.407890 57.407356 57.383814 57.382332 57.394567 57.398287 57.382900 80.070868 105.842345 105.840594</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.915228072302D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1466.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T14:58:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.289187 -0.252539 -0.704923 0.263639 0.364269 0.329504 -0.520164 -0.388832 -0.410776 -0.235348 -0.251342 -0.688397 -0.692737 0.253507 0.245421 0.221918 0.204963 0.207134 0.205554 0.205591 0.211761 0.231549 0.217986 0.206261 0.230360 0.226667 0.312404 0.295757</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="|"
                               dictRef="cc:occupation"
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                               size="160">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="160">1.13231 0.85940 0.93925 0.91308 1.08307 1.03370 1.31737 0.31852 0.23171 0.48237 1.13234 0.85935 0.94356 0.91128 0.95674 1.14990 1.32097 0.15047 0.37628 0.47767 1.15900 0.83145 0.80833 0.75123 0.96146 0.96926 1.23093 0.21143 0.19061 0.57749 1.17438 0.81400 0.76832 0.29458 0.78698 0.90889 0.85497 0.01211 -0.07983 0.21982 1.17441 0.81401 0.76862 0.30990 0.82017 0.88235 0.83891 -0.09346 -0.06965 0.20664 1.17434 0.81408 0.76100 0.32967 0.87383 0.89079 0.82036 -0.06749 -0.08230 0.19442 1.17424 0.81411 0.73931 0.55747 0.89570 0.93622 0.83013 0.07640 0.18292 0.29342 1.17429 0.81418 0.74284 0.52731 0.92967 0.89620 0.81730 0.11649 0.05244 0.29358 1.17430 0.81415 0.74104 0.54074 0.89517 0.92183 0.81726 0.04394 0.15631 0.27791 1.17442 0.81422 0.74749 0.60561 0.92522 0.68878 0.96615 0.08060 0.04782 0.17780 1.17441 0.81423 0.74686 0.60375 0.71880 0.90146 0.96100 0.02489 0.11289 0.17695 1.17422 0.81433 0.72481 0.69147 0.86111 0.92287 0.93440 0.12486 0.20959 0.23448 1.17422 0.81432 0.72531 0.68893 0.89466 0.88779 0.93430 0.16943 0.16033 0.23907 0.51225 0.22743 0.51710 0.24442 0.51549 0.27143 0.51446 0.27602 0.51445 0.27606 0.51477 0.28415 0.51473 0.28375 0.50767 0.28301 0.50878 0.26245 0.50875 0.26242 0.50816 0.28862 0.50878 0.26195 0.50876 0.26190 0.48850 0.18290 0.49711 0.20767</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.310765 -0.278559 -0.691189 0.245784 0.348102 0.291307 -0.499923 -0.364309 -0.382653 -0.228107 -0.235242 -0.692132 -0.688378 0.260319 0.238488 0.213083 0.209512 0.209487 0.201083 0.201514 0.209324 0.228767 0.228830 0.203224 0.229273 0.229349 0.328599 0.295213</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">2.23004155e-01 1.16307586e-01 -1.43376116e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5668 0.2956 -0.0364</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6403</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.0313 -67.0827 -82.6908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.1482 -0.1110 -0.4359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5703 3.5189 -12.0892 -3.1482 -0.1110 -0.4359</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.4185 32.7766 -49.7249 27.9229 5.8847 -12.7188 -2.7320 -5.6984 -15.5825 -1.8841</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3155.3388 -989.7503 -134.1581 6.8217 16.8330 31.8058 16.2014 24.7426 15.2859 -691.4961 -602.2217 -229.7480 3.9120 11.5271 -4.1928</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">-594.4792662</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.333E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.367E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3718141,2.6162029,-8.988017,-2.3405768,-0.0825146,-0.3240831</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2230042 0.1163076 -0.0143376</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.4989125"
                        y3="-0.32583019"
                        z3="0.17832872">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000085124 0.000094838 0.000006753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000085148 -0.000000786 -0.000057975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000085214 -0.000001367 -0.000072398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000110840 -0.000006527 -0.000015032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000072187 0.000080273 0.000026045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000189198 -0.000081173 0.000008317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000090597 -0.000006361 0.000033985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000110340 -0.000177610 0.000008575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000172357 0.000084410 -0.000006809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005532 -0.000115865 -0.000017128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000076804 0.000066859 0.000014658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000044569 -0.000026899 0.000024974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000896 0.000049076 0.000021414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000052204 0.000017037 -0.000017190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000030570 0.000034117 -0.000011785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022580 -0.000017267 -0.000009262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035227 0.000017044 -0.000006661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005096 0.000030763 0.000017840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014410 -0.000028590 -0.000006327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010887 -0.000032242 0.000016680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007974 0.000015712 -0.000008810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007897 0.000007640 0.000009240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005311 0.000004859 -0.000001753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006736 -0.000012446 -0.000006558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002265 -0.000016065 0.000013429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005879 -0.000004754 0.000001132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003086 0.000022982 0.000013406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014985 0.000002340 0.000021240</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.35229305"
                        y3="-0.88166634"
                        z3="0.26776728"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.29784455"
                        y3="2.33863069"
                        z3="0.095524"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.1790263"
                        y3="0.17780382"
                        z3="0.18099481"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.256907"
                        y3="0.0118694"
                        z3="0.22041719"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10768378"
                        y3="1.6091572"
                        z3="0.134571"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01828393"
                        y3="-0.61092343"
                        z3="0.22358832"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.35720333"
                        y3="1.41863972"
                        z3="0.1735593"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17565748"
                        y3="2.20140136"
                        z3="0.13157704"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67224123"
                        y3="-1.78726788"
                        z3="0.22101201"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69877783"
                        y3="-0.29083136"
                        z3="0.26377445"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.17361675"
                        y3="-2.06336661"
                        z3="0.20225515"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.6921801"
                        y3="-1.44907897"
                        z3="0.33028216"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.05720607"
                        y3="-1.70274151"
                        z3="0.26031353"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.32780067"
                        y3="1.92205335"
                        z3="0.16918188"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.25756442"
                        y3="3.29447877"
                        z3="0.09624067"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.19990237"
                        y3="-2.18538881"
                        z3="1.14271371"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.16759698"
                        y3="-2.24189886"
                        z3="-0.65637901"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.81291593"
                        y3="0.38514091"
                        z3="1.13773877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.84159943"
                        y3="0.30772582"
                        z3="-0.66090756"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35865985"
                        y3="-3.15246244"
                        z3="0.23644354"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6334477"
                        y3="-1.66028478"
                        z3="-0.71648601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.66704749"
                        y3="-1.59850133"
                        z3="1.07313693"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.72840883"
                        y3="-1.06403254"
                        z3="0.33284531"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5683131"
                        y3="-2.11757991"
                        z3="-0.53895986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.53552235"
                        y3="-2.0414814"
                        z3="1.24800995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.17994107"
                        y3="1.83535609"
                        z3="0.0969795"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29043294"
                        y3="3.35187922"
                        z3="0.05857721"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066806</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.49891"
                        y3="-0.32583"
                        z3="0.17833"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.35229"
                        y3="-0.88167"
                        z3="0.26777"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.29785"
                        y3="2.33863"
                        z3="0.09552"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.17903"
                        y3="0.1778"
                        z3="0.1810"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.25691"
                        y3="0.01187"
                        z3="0.22042"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10768"
                        y3="1.60916"
                        z3="0.13457"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01828"
                        y3="-0.61092"
                        z3="0.22359"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3572"
                        y3="1.41864"
                        z3="0.17356"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17566"
                        y3="2.2014"
                        z3="0.13158"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.67224"
                        y3="-1.78727"
                        z3="0.22101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.69878"
                        y3="-0.29083"
                        z3="0.26377"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.17362"
                        y3="-2.06337"
                        z3="0.20226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.69218"
                        y3="-1.44908"
                        z3="0.33028"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.05721"
                        y3="-1.70274"
                        z3="0.26031"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.3278"
                        y3="1.92205"
                        z3="0.16918"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.25756"
                        y3="3.29448"
                        z3="0.09624"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1999"
                        y3="-2.18539"
                        z3="1.14271"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.1676"
                        y3="-2.2419"
                        z3="-0.65638"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.81292"
                        y3="0.38514"
                        z3="1.13774"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.8416"
                        y3="0.30773"
                        z3="-0.66091"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.35866"
                        y3="-3.15246"
                        z3="0.23644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.63345"
                        y3="-1.66029"
                        z3="-0.71649"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.66705"
                        y3="-1.5985"
                        z3="1.07314"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.72841"
                        y3="-1.06403"
                        z3="0.33285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.56831"
                        y3="-2.11758"
                        z3="-0.53896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.53552"
                        y3="-2.04148"
                        z3="1.24801"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.17994"
                        y3="1.83536"
                        z3="0.09698"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.29043"
                        y3="3.35188"
                        z3="0.05858"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 15 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</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/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/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-24851.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=000066806-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066806</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000200 0.000056 0.024493 0.006948</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">-1.577818e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">776.6868506306</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">160</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.498912"
                                 y3="-0.32583"
                                 z3="0.178329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.352293"
                                 y3="-0.881666"
                                 z3="0.267767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.297845"
                                 y3="2.338631"
                                 z3="0.095524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.179026"
                                 y3="0.177804"
                                 z3="0.180995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.256907"
                                 y3="0.011869"
                                 z3="0.220417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.107684"
                                 y3="1.609157"
                                 z3="0.134571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.018284"
                                 y3="-0.610923"
                                 z3="0.223588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.357203"
                                 y3="1.41864"
                                 z3="0.173559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.175657"
                                 y3="2.201401"
                                 z3="0.131577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.672241"
                                 y3="-1.787268"
                                 z3="0.221012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.698778"
                                 y3="-0.290831"
                                 z3="0.263774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.173617"
                                 y3="-2.063367"
                                 z3="0.202255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.69218"
                                 y3="-1.449079"
                                 z3="0.330282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.057206"
                                 y3="-1.702742"
                                 z3="0.260314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.327801"
                                 y3="1.922053"
                                 z3="0.169182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.257564"
                                 y3="3.294479"
                                 z3="0.096241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.199902"
                                 y3="-2.185389"
                                 z3="1.142714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.167597"
                                 y3="-2.241899"
                                 z3="-0.656379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.812916"
                                 y3="0.385141"
                                 z3="1.137739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.841599"
                                 y3="0.307726"
                                 z3="-0.660908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.35866"
                                 y3="-3.152462"
                                 z3="0.236444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.633448"
                                 y3="-1.660285"
                                 z3="-0.716486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.667047"
                                 y3="-1.598501"
                                 z3="1.073137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.728409"
                                 y3="-1.064033"
                                 z3="0.332845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.568313"
                                 y3="-2.11758"
                                 z3="-0.53896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.535522"
                                 y3="-2.041481"
                                 z3="1.24801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.179941"
                                 y3="1.835356"
                                 z3="0.096979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.290433"
                                 y3="3.351879"
                                 z3="0.058577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.883763 0.000000 2.673319 5.658954 0.000000 1.412711 3.687848 2.434797 0.000000 3.771205 1.414396 4.250374 2.441896 0.000000 2.383612 4.265370 1.396474 1.433882 2.854819 0.000000 2.497367 2.386397 3.729969 1.404004 1.419152 2.474565 0.000000 4.232354 2.508084 3.769861 2.823506 1.411120 2.472546 2.452263 0.000000 3.680000 3.776453 2.477568 2.435683 2.443572 1.413409 2.820504 1.417931 0.000000 1.472299 5.105707 4.144751 2.468360 4.321469 3.740456 2.902978 5.149419 4.901837 0.000000 6.198378 1.470416 6.549952 4.900963 2.460943 5.169983 3.731035 2.900587 4.317531 6.544542 0.000000 2.413347 6.632361 4.786178 3.740438 5.813564 4.784554 4.401913 6.535684 6.091751 1.526667 8.069713 0.000000 7.279875 2.408513 7.953761 6.094267 3.734641 6.559690 4.785641 4.401187 5.810720 7.372992 1.527354 8.887975 0.000000 2.804378 2.545566 4.623885 2.191170 2.160642 3.476779 1.093130 3.427988 3.913200 2.616696 4.012595 4.132585 4.756670 0.000000 5.324492 2.805559 4.644950 3.916680 2.190489 3.449878 3.452976 1.093391 2.170524 6.225927 2.604876 7.625818 4.120773 4.340012 0.000000 4.550993 4.675200 2.728326 3.432876 3.433604 2.169258 3.917202 2.175766 1.096712 5.867152 4.972371 6.953641 6.497841 5.009812 2.484905 0.000000 2.115988 4.815361 4.644670 2.748049 4.198583 4.075276 2.843096 5.155704 5.090148 1.109567 6.257500 2.189727 6.978753 2.367007 6.190229 6.096163 0.000000 2.116088 4.809749 4.643660 2.744710 4.192311 4.071812 2.837952 5.149035 5.084745 1.109581 6.250416 2.189347 6.975572 2.363211 6.182932 6.090921 1.800270 0.000000 6.423793 2.120158 6.499518 5.087026 2.741166 5.168836 4.062746 2.833424 4.188176 6.900508 1.110757 8.405655 2.188482 4.484080 2.346437 4.710573 6.539238 6.773975 0.000000 6.427114 2.120170 6.510725 5.092382 2.746798 5.178988 4.065089 2.846522 4.201567 6.899050 1.110723 8.403024 2.189134 4.482333 2.363617 4.726444 6.780001 6.527714 1.800541 0.000000 3.384064 7.084800 5.866764 4.604760 6.445761 5.766475 5.029756 7.319154 7.016757 2.169793 8.550555 1.105232 9.210213 4.539247 8.394283 7.930462 2.533139 2.535156 8.949951 8.945523 0.000000 2.671649 7.097576 4.701673 4.014608 6.194366 4.883089 4.825416 6.794105 6.225698 2.177466 8.500724 1.103632 9.386569 4.679523 7.878867 7.009437 3.107170 2.534227 8.886112 8.700723 1.791696 0.000000 2.668554 7.101662 4.697856 4.014657 6.197875 4.882524 4.827840 6.797350 6.227164 2.177384 8.506004 1.103634 9.389850 4.682113 7.882851 7.010519 2.536944 3.106837 8.709121 8.890313 1.791634 1.791004 0.000000 8.261818 3.381664 8.720963 7.019820 4.600493 7.342849 5.765564 5.029561 6.444891 8.432467 2.173020 9.953182 1.105458 5.821216 4.528535 6.998768 8.048071 8.044429 2.533194 2.535610 10.301446 10.431907 10.435478 0.000000 7.326018 2.662524 8.210025 6.230492 4.009566 6.823427 4.887573 4.829468 6.196664 7.287818 2.176576 8.773464 1.103548 4.712362 4.673328 6.948123 6.974336 6.738080 3.105730 2.534777 9.020149 9.214827 9.389365 1.793273 0.000000 7.319217 2.659424 8.198080 6.222524 4.002688 6.812685 4.881914 4.819605 6.185216 7.284998 2.175692 8.771726 1.103497 4.709930 4.663422 6.935414 6.737784 6.971275 2.534327 3.105523 9.020201 9.384805 9.214884 1.793296 1.788890 0.000000 2.267409 6.165792 1.015569 2.599653 4.798537 2.084905 3.999548 4.556884 3.375681 3.660130 7.201754 4.024738 8.533008 4.721895 5.508897 3.734365 4.268539 4.268067 7.217088 7.225654 5.127100 3.872198 3.867266 9.371275 8.721557 8.711091 0.000000 3.685559 6.286618 1.013948 3.365258 4.874985 2.107546 4.570962 4.129877 2.722229 5.155870 7.012994 5.735147 8.478202 5.529665 4.835775 2.548922 5.643127 5.640621 6.871462 6.883774 6.827566 5.586791 5.584254 9.158457 8.792862 8.780475 1.758562 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15NO2</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="-2.45991"
                                 y3="-0.302114"
                                 z3="-0.003127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.397188"
                                 y3="-0.811752"
                                 z3="0.000795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.28562"
                                 y3="2.365518"
                                 z3="-0.004766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.145014"
                                 y3="0.214414"
                                 z3="-0.001912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.292711"
                                 y3="0.07179"
                                 z3="0.001825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.088081"
                                 y3="1.647165"
                                 z3="-0.00142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.023732"
                                 y3="-0.563568"
                                 z3="-0.000619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.378821"
                                 y3="1.480278"
                                 z3="0.004006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.18934"
                                 y3="2.252069"
                                 z3="0.001976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.618584"
                                 y3="-1.765836"
                                 z3="-0.00047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.73774"
                                 y3="-0.207589"
                                 z3="0.006213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.117365"
                                 y3="-2.056262"
                                 z3="0.004116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.74308"
                                 y3="-1.357341"
                                 z3="-0.006847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.00418"
                                 y3="-1.65634"
                                 z3="-0.002067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.344378"
                                 y3="1.993303"
                                 z3="0.006863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.260241"
                                 y3="3.346486"
                                 z3="0.00266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.12797"
                                 y3="-2.1891"
                                 z3="-0.901183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.123541"
                                 y3="-2.186446"
                                 z3="0.89908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.859207"
                                 y3="0.440569"
                                 z3="-0.887609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.860221"
                                 y3="0.422279"
                                 z3="0.912838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.29144"
                                 y3="-3.147698"
                                 z3="0.002852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.595473"
                                 y3="-1.62801"
                                 z3="0.9019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.601396"
                                 y3="-1.625097"
                                 z3="-0.889092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.775498"
                                 y3="-0.962181"
                                 z3="-0.006023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.61189"
                                 y3="-1.998285"
                                 z3="0.881859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.606596"
                                 y3="-1.98097"
                                 z3="-0.906939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.162738"
                                 y3="1.853617"
                                 z3="-0.003338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.288465"
                                 y3="3.379455"
                                 z3="-0.001003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 15 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,11,10,8,9,7,5,6,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28OONC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s4s5;s5;s6s8;s1;s2;s10;s11;s7;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2673397 0.4002307 0.3065701</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= 5886 NPrTT= 29721 LenC2= 5386 LenP2D= 17978.</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= 160 RedAO= T EigKep= 3.91D-04 NBF= 160</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160</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= 158 158 158 158 158 MxSgAt= 28 MxSgA2= 28.</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">-594.230775094780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.312048743583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081273648802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.463152501773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151103758190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.469031677715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005879175942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.478303977758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009272300043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479190527846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000886550088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479216739368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026211523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479221433025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004693657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256111834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034678809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479255978221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000133613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256345183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256378854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256392662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256393025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256393125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-594.479256393130</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">-594.479256393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.915228137190e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.940205589868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.775166691257e+02</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=85137794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       97594 IEndB=       97594 NGot=   939524096 MDV=   856472863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   856472863 LenY=   856446822</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=  12880 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523652 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=85048467.</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= 12880 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.25D-15 1.15D-09 XBig12= 3.39D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.25D-15 1.15D-09 XBig12= 1.29D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.25D-15 1.15D-09 XBig12= 3.72D-01 7.26D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.25D-15 1.15D-09 XBig12= 1.80D-04 1.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 6.25D-15 1.15D-09 XBig12= 1.13D-08 1.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.25D-15 1.15D-09 XBig12= 7.74D-13 1.20D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.25D-15 1.15D-09 XBig12= 6.38D-16 3.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 87 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 129.11 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">180.878 -3.908 135.692 0.118 0.025 70.772</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.107 -15.149 252.148 0.390 0.047 109.096</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">PT1081.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T15:03:43.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.78285 -18.76949 -13.98696 -9.95170 -9.94696 -9.94332 -9.94011 -9.93144 -9.89228 -9.88817 -9.88809 -9.88650 -9.88494 -0.95707 -0.94401 -0.82045 -0.74809 -0.70001 -0.68764 -0.65434 -0.63311 -0.57792 -0.56363 -0.53273 -0.51430 -0.48009 -0.46354 -0.45022 -0.43024 -0.42483 -0.41624 -0.39726 -0.37598 -0.36535 -0.35091 -0.34722 -0.34613 -0.33712 -0.32877 -0.32835 -0.31496 -0.30975 -0.28240 -0.28074 -0.26527 -0.26159 -0.21801 -0.18952 -0.13971</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="111">-0.01444 0.00972 0.05212 0.06900 0.08879 0.09201 0.09501 0.10317 0.10705 0.13109 0.13165 0.13697 0.15313 0.16360 0.16530 0.16852 0.17180 0.17755 0.18284 0.18761 0.19249 0.19307 0.20190 0.21236 0.21558 0.24545 0.26739 0.26775 0.26927 0.27084 0.27759 0.28550 0.28589 0.30227 0.30895 0.32060 0.32303 0.32730 0.33845 0.37315 0.37842 0.38230 0.38789 0.40156 0.41270 0.41973 0.42300 0.42731 0.43587 0.44974 0.46494 0.47671 0.48725 0.50992 0.51291 0.53131 0.55674 0.59871 0.62954 0.63284 0.65878 0.68507 0.70697 0.75188 0.80979 0.81167 0.83505 0.84717 0.85108 0.87555 0.88217 0.91300 0.93686 0.94466 0.95374 0.98064 1.01039 1.05047 1.07091 1.07182 1.07657 1.07725 1.08294 1.08533 1.08818 1.09199 1.12845 1.17385 1.21911 1.25173 1.27783 1.28715 1.30093 1.33636 1.44105 1.50921 1.78382 1.84688 22.28260 22.50622 22.51194 22.55809 22.60499 22.62972 22.63605 22.67594 22.72880 22.79915 31.51647 41.56305 41.59723</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.310771 -0.278555 -0.691184 0.245775 0.348116 0.291273 -0.499905 -0.364324 -0.382637 -0.228122 -0.235236 -0.692122 -0.688355 0.260323 0.238487 0.213081 0.209517 0.209492 0.201078 0.201514 0.209323 0.228765 0.228828 0.203217 0.229263 0.229340 0.328603 0.295214</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.310771 -0.278555 -0.067367 0.245775 0.348116 0.291273 -0.239581 -0.125837 -0.169556 0.190886 0.167356 -0.025206 -0.026535</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">-2.24311840e-01 1.14460382e-01 7.09818702e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80877650e+02 -3.90806443e+00 1.35691915e+02 1.17957355e-01 2.50730819e-02 7.07722906e+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">-14.9221 -0.0009 -0.0008 -0.0004 6.3318 6.7534 47.7519 60.3116 96.2722</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">47.4120 60.0922 96.2702 100.3226 105.5206 151.3604 160.3863 228.0483 240.9187 248.1824 279.2201 284.0179 300.7858 327.7033 365.3401 383.7932 424.3572 453.8445 497.2640 554.2307 592.6076 598.8284 713.0970 716.7319 778.3688 783.6167 819.1758 827.1360 844.2720 848.5662 887.4811 896.6865 969.2244 1022.1177 1040.8304 1047.4643 1114.7974 1116.4256 1131.6890 1137.4282 1139.1807 1161.1655 1224.5584 1257.1614 1262.2635 1276.2470 1318.1646 1364.2074 1372.2330 1392.3502 1396.9920 1406.5444 1438.1689 1459.6514 1462.1254 1477.5512 1478.9234 1489.3817 1492.3711 1523.3526 1595.9403 1604.4269 1642.2710 2940.8908 2954.8356 2993.6153 2994.4945 2995.0874 3011.2370 3091.0567 3092.0249 3101.6747 3101.9084 3124.9209 3166.4219 3172.4257 3572.7504 3721.4466</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.6582 3.0701 3.4031 1.7555 1.8060 5.4105 3.4027 1.9390 1.1896 1.6660 3.6804 1.2427 3.4629 3.3190 6.9353 4.4841 1.3788 1.7819 3.8752 4.4747 6.0947 3.5080 5.3374 3.1452 1.5092 4.2166 1.1821 1.1040 3.6997 1.4029 1.3558 2.8488 2.7005 1.6486 2.4019 3.1400 2.1624 2.1788 2.3999 1.4396 1.4487 1.4019 3.5840 1.1437 1.1354 1.5696 2.6523 1.3089 1.3959 1.3357 1.3141 3.4404 4.4854 1.0410 1.0406 1.0689 1.0536 1.1124 1.0935 3.1596 7.5321 1.2933 4.5446 1.0550 1.0556 1.0359 1.0360 1.1070 1.1074 1.0989 1.0988 1.1014 1.1012 1.0889 1.0934 1.0911 1.0440 1.1047</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0048 0.0065 0.0186 0.0104 0.0118 0.0730 0.0516 0.0594 0.0407 0.0605 0.1691 0.0591 0.1846 0.2100 0.5454 0.3892 0.1463 0.2162 0.5646 0.8098 1.2611 0.7412 1.5991 0.9519 0.5387 1.5255 0.4674 0.4450 1.5537 0.5952 0.6292 1.3496 1.4946 1.0148 1.5331 2.0298 1.5834 1.6000 1.8109 1.0974 1.1077 1.1137 3.1664 1.0650 1.0659 1.5063 2.7153 1.4352 1.5487 1.5257 1.5110 4.0103 5.4661 1.3068 1.3107 1.3748 1.3577 1.4539 1.4349 4.3200 11.3032 1.9615 7.2216 5.3762 5.4302 5.4696 5.4735 5.8509 5.9160 6.1861 6.1896 6.2428 6.2426 6.2649 6.4592 6.4698 7.8519 9.0139</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="28">15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">181.11028</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 0.01045 -6.0E-5 -0.01045 0.99995 6.0E-5 6.0E-5 -6.0E-5 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.06082 0.01921 0.01471</array>
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.26734 0.40023 0.30657</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="78">68.22 86.46 138.51 144.34 151.82 217.77 230.76 328.11 346.63 357.08 401.73 408.64 432.76 471.49 525.64 552.19 610.55 652.98 715.45 797.41 852.63 861.58 1025.99 1031.22 1119.90 1127.45 1178.61 1190.06 1214.72 1220.90 1276.89 1290.13 1394.50 1470.60 1497.52 1507.07 1603.94 1606.29 1628.25 1636.50 1639.02 1670.66 1761.86 1808.77 1816.11 1836.23 1896.54 1962.79 1974.33 2003.28 2009.96 2023.70 2069.20 2100.11 2103.67 2125.86 2127.84 2142.89 2147.19 2191.76 2296.20 2308.41 2362.86 4231.28 4251.34 4307.14 4308.40 4309.26 4332.49 4447.34 4448.73 4462.61 4462.95 4496.06 4555.77 4564.41 5140.38 5354.32</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.233434</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.248680</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.192353</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-594.245822</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-594.231521</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-594.230577</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-594.286904</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">155.456</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">53.387</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">118.550</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">41.488</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">32.003</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">153.679</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">47.425</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">45.059</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.923</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.973</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.454</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.952</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.528</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.448</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.605</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.945</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.350</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.655</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.545</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.894</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.778</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.796</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.743</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.680</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.538</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.509</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.672</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.711</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.271</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.544</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.099</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.505</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.024</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.417</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.877</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.812</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.352</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.784</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.853</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.665</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.452</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.958010e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.981370</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.377783</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.220091e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.342602</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.604381</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000066806</scalar>
                  </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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6403</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.1307 -66.9756 -82.6970</array>
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                  <bond atomRefs2="a4 a7" order="S"/>
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                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
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                        inline="InChI=1S/C10H15NO2/c1-3-12-8-5-6-9(11)10(7-8)13-4-2/h5-7H,3-4,11H2,1-2H3">
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         </module>
      </module>
   </module>
</module>
