<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.33754"
                        y3="-2.00683"
                        z3="0.25974"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.59946"
                        y3="0.17997"
                        z3="0.08738"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.07976"
                        y3="-1.67152"
                        z3="0.34896"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.49976"
                        y3="1.17255"
                        z3="0.26536"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.85533"
                        y3="0.55048"
                        z3="0.00266"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0413"
                        y3="-0.84731"
                        z3="0.09965"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.96537"
                        y3="0.68752"
                        z3="-0.22252"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5396"
                        y3="1.73992"
                        z3="1.69368"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42198"
                        y3="-1.19629"
                        z3="0.23212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.95816"
                        y3="1.35897"
                        z3="-0.28997"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31989"
                        y3="-1.41724"
                        z3="-0.0605"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.13012"
                        y3="0.9662"
                        z3="-1.71449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22669"
                        y3="0.79828"
                        z3="-0.45983"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40351"
                        y3="-0.58487"
                        z3="-0.33573"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.67867"
                        y3="2.00318"
                        z3="-0.47195"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.71132"
                        y3="-0.07823"
                        z3="0.10839"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.15229"
                        y3="1.60608"
                        z3="0.37503"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.39041"
                        y3="0.95056"
                        z3="2.44226"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.25141"
                        y3="2.48234"
                        z3="1.84594"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.49858"
                        y3="2.21891"
                        z3="1.91606"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.04206"
                        y3="-2.67972"
                        z3="0.45646"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.82949"
                        y3="2.4377"
                        z3="-0.38053"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.46118"
                        y3="-2.4913"
                        z3="0.02568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.42085"
                        y3="1.71661"
                        z3="-2.07979"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.9713"
                        y3="0.05609"
                        z3="-2.30961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.14156"
                        y3="1.32645"
                        z3="-1.93538"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.07717"
                        y3="1.43687"
                        z3="-0.68561"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.39656"
                        y3="-1.01747"
                        z3="-0.45995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</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/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/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-15641.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=000208425.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208425</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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 4 7 9 6 9 21 5 8 15 6 10 11 12 16 17 18 19 20 13 22 14 23 24 25 26 14 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2231 1.4921 1.4897 1.3952 1.4136 1.4287 1.0212 1.514 1.5374 1.125 1.4134 1.3984 1.409 1.5267 1.1191 1.1117 1.0981 1.0955 1.0948 1.3973 1.0901 1.3938 1.0867 1.0953 1.099 1.0962 1.3999 1.0872 1.0903</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 7 6 6 9 2 2 2 5 5 8 4 4 6 3 3 5 2 2 2 12 12 16 4 4 4 18 18 19 1 1 2 5 5 13 6 6 14 7 7 7 24 24 25 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 9 9 9 21 21 5 8 15 8 15 15 6 10 10 5 11 11 12 16 17 16 17 17 18 19 20 19 20 20 2 3 3 13 22 22 14 23 23 24 25 26 25 26 26 14 27 27 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.2904 123.3728 118.313 122.4591 119.9734 116.6853 111.4466 109.7083 107.205 109.6349 109.3894 109.4081 120.8094 120.3054 118.839 118.9708 120.2556 120.7712 111.3723 108.4534 108.8969 109.996 110.8752 107.1201 111.3801 111.1328 111.8932 107.1178 107.1608 107.9236 124.1125 118.7492 117.1378 120.6246 119.7623 119.612 119.1021 120.58 120.3176 112.4036 111.2504 110.8851 107.0495 107.7668 107.2412 120.0237 119.9815 119.9945 120.6192 119.5806 119.7996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">7 7 7 9 9 9 4 4 4 9 9 9 4 4 7 7 9 9 21 21 6 6 21 21 2 2 8 8 15 15 2 2 2 5 5 5 15 15 15 4 4 10 10 4 4 6 6 3 3 5 5 2 2 2 16 16 16 17 17 17 5 5 22 22 6 6 23 23 10 10 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 6 6 6 6 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">5 8 15 5 8 15 12 16 17 12 16 17 1 3 1 3 5 11 5 11 1 2 1 2 6 10 6 10 6 10 18 19 20 18 19 20 18 19 20 3 11 3 11 13 22 13 22 14 23 14 23 24 25 26 24 25 26 24 25 26 14 27 14 27 13 28 13 28 11 28 11 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-156.4325 81.9527 -36.7606 25.3758 -96.2391 145.0477 83.1333 -155.6888 -39.4419 -98.582 22.5959 138.8428 170.2197 -10.0275 -7.9717 171.7812 13.3835 -166.0637 -177.729 2.8238 168.8789 -10.8877 -0.3514 179.882 -22.2296 160.2716 99.4279 -78.0709 -140.5994 41.9018 61.3951 -179.251 -58.5264 -61.2997 58.0542 178.7788 178.739 -61.9071 58.8175 4.6557 -175.9 -177.8094 1.6349 176.4046 -3.2099 -1.1431 179.2424 178.5508 -1.2482 -0.8863 179.3147 -60.0489 59.99 179.2497 179.6783 -60.2828 58.9769 61.3812 -178.5799 -59.3202 -0.0837 -179.906 179.5313 -0.2909 -0.3692 179.9271 179.4303 -0.2734 0.8577 -179.4393 -179.3201 0.3829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">162</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= 6328 NPrTT= 32214 LenC2= 5992 LenP2D= 20636.</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= 168 RedAO= T EigKep= 6.29D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 162</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">0.00125 0.00272 0.00355 0.00408 0.00824 0.01323 0.01485 0.01529 0.01590 0.01840 0.02058 0.02086 0.02105 0.02115 0.02127 0.02139 0.04189 0.04278 0.05110 0.05276 0.05350 0.05483 0.05521 0.05584 0.05675 0.06362 0.09558 0.12542 0.15226 0.15365 0.15644 0.15904 0.15963 0.15991 0.15999 0.16000 0.16012 0.16026 0.16059 0.16114 0.17932 0.21998 0.22060 0.22441 0.22865 0.23749 0.24570 0.24731 0.26514 0.28496 0.29472 0.30138 0.31214 0.31853 0.31985 0.32411 0.33799 0.33921 0.34123 0.34153 0.34245 0.34528 0.34579 0.34806 0.34894 0.35189 0.35443 0.36644 0.39332 0.41460 0.42454 0.43892 0.44219 0.45508 0.45784 0.47845 0.48892 0.74008</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.01515047D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00017272 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="152">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="152">2.40136 2.81541 2.79444 2.62610 2.66605 2.67198 1.92952 2.87809 2.94125 2.09150 2.68456 2.66343 2.67799 2.91660 2.08455 2.09340 2.08660 2.08753 2.08864 2.67293 2.07349 2.66612 2.07235 2.08976 2.08522 2.08954 2.67407 2.06874 2.07033 2.06520 2.13021 2.07234 2.16449 2.09306 1.98693 1.92797 1.93721 1.86354 1.93464 1.90462 1.89390 2.05725 2.14294 2.08079 2.05757 2.12466 2.10091 1.96487 1.86600 1.89860 1.92285 1.92699 1.88174 1.92458 1.92664 1.93571 1.88999 1.89289 1.89291 2.17437 2.10313 2.00538 2.10927 2.08202 2.09182 2.08811 2.09506 2.09997 1.95079 1.92566 1.92325 1.88804 1.88328 1.89116 2.08489 2.09879 2.09950 2.10200 2.08567 2.09545 -2.66491 1.46504 -0.59602 0.66706 -1.48617 2.73595 1.46324 -2.70606 -0.67835 -1.86230 0.25158 2.27929 2.89143 -0.27681 -0.05904 3.05591 0.34785 -2.78300 -3.10756 0.04479 2.84792 -0.26822 0.00317 -3.11297 -0.55983 2.65378 1.59489 -1.47468 -2.60350 0.61012 1.12552 -3.07003 -0.97156 -1.02388 1.06376 -3.12096 -3.11510 -1.02746 1.07100 0.10800 -3.04418 -3.10296 0.02803 3.04334 -0.08514 -0.02531 3.12940 3.12179 -0.00866 -0.00880 -3.13924 -1.02415 1.07746 -3.11811 -3.10523 -1.00362 1.08400 1.10142 -3.08016 -0.99253 0.00332 -3.13553 3.13172 -0.00713 -0.01356 3.14022 3.11685 -0.01256 0.01635 -3.13750 -3.12798 0.00135</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="152">-0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="152">0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00004 -0.00007 -0.00005 -0.00006 0.00018 0.00019 0.00021 0.00019 0.00021 0.00023 0.00001 0.00001 0.00000 -0.00001 -0.00012 -0.00011 -0.00004 -0.00003 0.00009 0.00009 0.00001 0.00002 0.00004 0.00006 0.00003 0.00005 0.00003 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00010 0.00008 0.00008 0.00007 0.00005 0.00005 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="152">-0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00010 0.00008 0.00002 0.00005 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00013 -0.00005 -0.00010 0.00029 0.00037 0.00031 0.00014 0.00009 0.00004 -0.00027 -0.00033 -0.00037 -0.00028 -0.00030 0.00013 0.00012 -0.00007 -0.00011 0.00011 0.00007 0.00018 0.00019 0.00001 0.00002 -0.00016 -0.00007 -0.00022 -0.00012 -0.00023 -0.00013 -0.00010 -0.00011 -0.00009 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00006 0.00010 -0.00002 0.00001 -0.00007 -0.00008 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00006 -0.00003 -0.00007 -0.00005 0.00009 0.00005 0.00007 0.00009 0.00005 0.00007 -0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00005 -0.00001 0.00000 0.00007 -0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="152">-0.00002 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00007 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00004 -0.00006 0.00004 0.00002 0.00005 -0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00005 -0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00018 -0.00008 -0.00015 0.00022 0.00032 0.00025 0.00032 0.00028 0.00025 -0.00008 -0.00011 -0.00014 -0.00027 -0.00029 0.00013 0.00011 -0.00019 -0.00022 0.00007 0.00004 0.00027 0.00028 0.00002 0.00004 -0.00012 -0.00001 -0.00019 -0.00008 -0.00020 -0.00008 -0.00012 -0.00014 -0.00010 -0.00006 -0.00007 -0.00003 -0.00003 -0.00005 -0.00001 0.00011 0.00013 0.00000 0.00002 -0.00010 -0.00010 0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00007 0.00007 0.00001 0.00003 0.00015 0.00010 0.00012 0.00012 0.00007 0.00009 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00007 -0.00001 -0.00001 0.00007 -0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="152">2.40135 2.81544 2.79445 2.62612 2.66607 2.67197 1.92952 2.87804 2.94125 2.09152 2.68456 2.66343 2.67798 2.91657 2.08454 2.09341 2.08661 2.08752 2.08864 2.67292 2.07349 2.66611 2.07234 2.08975 2.08522 2.08954 2.67406 2.06874 2.07033 2.06522 2.13013 2.07233 2.16452 2.09309 1.98694 1.92796 1.93721 1.86361 1.93457 1.90462 1.89392 2.05726 2.14293 2.08078 2.05756 2.12464 2.10094 1.96483 1.86593 1.89864 1.92287 1.92704 1.88172 1.92458 1.92666 1.93573 1.88997 1.89286 1.89292 2.17437 2.10311 2.00539 2.10925 2.08203 2.09183 2.08808 2.09508 2.09997 1.95075 1.92568 1.92330 1.88800 1.88330 1.89114 2.08490 2.09879 2.09949 2.10201 2.08567 2.09544 -2.66509 1.46496 -0.59617 0.66728 -1.48586 2.73620 1.46356 -2.70578 -0.67810 -1.86238 0.25147 2.27915 2.89116 -0.27710 -0.05891 3.05602 0.34766 -2.78321 -3.10749 0.04482 2.84819 -0.26793 0.00319 -3.11293 -0.55996 2.65377 1.59470 -1.47476 -2.60369 0.61003 1.12540 -3.07016 -0.97166 -1.02394 1.06369 -3.12099 -3.11514 -1.02751 1.07099 0.10811 -3.04405 -3.10297 0.02806 3.04324 -0.08525 -0.02529 3.12941 3.12176 -0.00870 -0.00885 -3.13931 -1.02408 1.07747 -3.11808 -3.10508 -1.00353 1.08412 1.10155 -3.08009 -0.99245 0.00330 -3.13554 3.13171 -0.00714 -0.01352 3.14018 3.11691 -0.01257 0.01634 -3.13743 -3.12800 0.00142</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">0.000017 0.000003 0.000755 0.000173</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">-8.261535e-09</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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">9 4 7 9 6 9 21 5 8 15 6 10 11 12 16 17 18 19 20 13 22 14 23 24 25 26 14 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2707 1.4899 1.4788 1.3897 1.4108 1.414 1.0211 1.523 1.5564 1.1068 1.4206 1.4094 1.4171 1.5434 1.1031 1.1078 1.1042 1.1047 1.1053 1.4145 1.0972 1.4108 1.0966 1.1059 1.1035 1.1057 1.4151 1.0947 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 7 6 6 9 2 2 2 5 5 8 4 4 6 3 3 5 2 2 2 12 12 16 4 4 4 18 18 19 1 1 2 5 5 13 6 6 14 7 7 7 24 24 25 10 10 14 11 11 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">7 9 9 9 21 21 5 8 15 8 15 15 6 10 10 5 11 11 12 16 17 16 17 17 18 19 20 19 20 20 2 3 3 13 22 22 14 23 23 24 25 26 25 26 26 14 27 27 13 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.3273 122.052 118.7361 124.0163 119.9237 113.8429 110.4647 110.9942 106.7731 110.8469 109.1267 108.5124 117.8719 122.7812 119.2203 117.89 121.7339 120.3732 112.5787 106.9137 108.7816 110.1712 110.4083 107.8155 110.2701 110.3884 110.9079 108.2885 108.4546 108.4558 124.5824 120.5003 114.8997 120.8523 119.2908 119.8526 119.6397 120.038 120.3192 111.7721 110.3322 110.1939 108.1768 107.9039 108.3555 119.4553 120.2519 120.2926 120.4357 119.5 120.0605</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">7 7 7 9 9 9 4 4 4 9 9 9 4 4 7 7 9 9 21 21 6 6 21 21 2 2 8 8 15 15 2 2 2 5 5 5 15 15 15 4 4 10 10 4 4 6 6 3 3 5 5 2 2 2 16 16 16 17 17 17 5 5 22 22 6 6 23 23 10 10 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 6 6 6 6 9 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">5 8 15 5 8 15 12 16 17 12 16 17 1 3 1 3 5 11 5 11 1 2 1 2 6 10 6 10 6 10 18 19 20 18 19 20 18 19 20 3 11 3 11 13 22 13 22 14 23 14 23 24 25 26 24 25 26 24 25 26 14 27 14 27 13 28 13 28 11 28 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-152.688 83.9408 -34.1494 38.2198 -85.1514 156.7584 83.8375 -155.046 -38.8667 -106.7018 14.4147 130.594 165.6665 -15.8598 -3.3828 175.0909 19.9303 -159.4539 -178.0498 2.566 163.1739 -15.3677 0.1815 -178.3601 -32.076 152.0504 91.3805 -84.493 -149.1693 34.9572 64.4875 -175.8995 -55.6663 -58.664 60.949 -178.8178 -178.4822 -58.8692 61.364 6.1882 -174.4189 -177.7867 1.6062 174.3703 -4.8782 -1.4499 179.3015 178.8651 -0.496 -0.504 -179.8651 -58.6794 61.7338 -178.6543 -177.9165 -57.5033 62.1086 63.1068 -176.48 -56.868 0.1903 -179.6528 179.4346 -0.4084 -0.7772 179.9213 178.5822 -0.7194 0.9369 -179.7655 -179.2202</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.337536"
                                 y3="-2.006828"
                                 z3="0.259736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.599459"
                                 y3="0.179973"
                                 z3="0.087378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.079756"
                                 y3="-1.67152"
                                 z3="0.348961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.499761"
                                 y3="1.172553"
                                 z3="0.265363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.855328"
                                 y3="0.550475"
                                 z3="0.002658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.041297"
                                 y3="-0.847311"
                                 z3="0.099647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.965368"
                                 y3="0.687517"
                                 z3="-0.222524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.539595"
                                 y3="1.739916"
                                 z3="1.693678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.421976"
                                 y3="-1.196285"
                                 z3="0.232124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.95816"
                                 y3="1.358969"
                                 z3="-0.289973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.319892"
                                 y3="-1.417241"
                                 z3="-0.060501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.130119"
                                 y3="0.966201"
                                 z3="-1.714488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.226686"
                                 y3="0.798283"
                                 z3="-0.459834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.403509"
                                 y3="-0.584871"
                                 z3="-0.33573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.678666"
                                 y3="2.003182"
                                 z3="-0.471946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.711318"
                                 y3="-0.078226"
                                 z3="0.108389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.152293"
                                 y3="1.606078"
                                 z3="0.375032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.39041"
                                 y3="0.950555"
                                 z3="2.442262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.251408"
                                 y3="2.482344"
                                 z3="1.845942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.498581"
                                 y3="2.218906"
                                 z3="1.916058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.042063"
                                 y3="-2.679722"
                                 z3="0.45646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.829492"
                                 y3="2.437702"
                                 z3="-0.380531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.461181"
                                 y3="-2.491301"
                                 z3="0.025682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.420848"
                                 y3="1.716608"
                                 z3="-2.079795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.971299"
                                 y3="0.056087"
                                 z3="-2.309605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.141558"
                                 y3="1.326451"
                                 z3="-1.935381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.07717"
                                 y3="1.436872"
                                 z3="-0.685613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.396557"
                                 y3="-1.017468"
                                 z3="-0.459948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2194575 0.5132830 0.4266718</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                     <matrix cols="1"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5673 -78.5540 -85.8512</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.4459 0.7934 -0.2816</array>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.0431 -11.6272 6.2810 33.7183 21.4908 -11.8095 -5.7374 -3.0440 1.4239 -4.4917</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2291.5641 -845.3274 -419.7805 -38.5003 -45.5298 -8.7531 -5.7281 -21.3551 6.8585 -576.2902 -498.3857 -222.7652 2.2377 -8.4263 16.9189</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"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.089048"
                                 y3="-1.59317"
                                 z3="0.511665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.51535"
                                 y3="1.165228"
                                 z3="0.318397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.013969">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.938689"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.405775">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.407735"
                                 y3="-0.583334"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                                 x3="-0.707152"
                                 y3="2.034795"
                                 z3="-0.338884">
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                                 x3="0.18417"
                                 y3="2.433165"
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                                 x3="-1.565715"
                                 y3="2.048898"
                                 z3="2.046919">
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                                 id="a21"
                                 x3="0.014814"
                                 y3="-2.595298"
                                 z3="0.677548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.801807"
                                 y3="2.452568"
                                 z3="-0.556103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.453598"
                                 y3="-2.477392"
                                 z3="0.124421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.34973"
                                 y3="1.793219"
                                 z3="-2.106408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.923382"
                                 y3="0.127002"
                                 z3="-2.417025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.094485"
                                 y3="1.416606"
                                 z3="-1.999698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.073231"
                                 y3="1.432578"
                                 z3="-0.889683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.396454"
                                 y3="-1.035025"
                                 z3="-0.519618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.355978 0.000000 2.331937 2.363268 0.000000 3.697063 1.489851 2.797829 0.000000 4.163475 2.475058 2.425609 1.523020 0.000000 3.623457 2.808611 1.410814 2.522041 1.420610 0.000000 2.833809 1.478752 3.729330 2.548953 3.801486 4.270471 0.000000 4.347699 2.510723 3.515887 1.556440 2.535602 3.360670 3.311266 0.000000 1.270747 1.389672 1.413950 2.519588 2.898137 2.494308 2.468576 3.311429 0.000000 5.550934 3.762186 3.714628 2.574985 1.409429 2.441207 4.936995 3.354815 4.293125 0.000000 4.744842 4.209813 2.470188 3.834283 2.462164 1.417131 5.655614 4.566898 3.762662 2.825411 0.000000 3.791913 2.514234 4.596132 3.326925 4.339365 4.918487 1.543397 4.428501 3.466771 5.227985 6.178911 0.000000 6.345528 4.899424 4.238657 3.868718 2.455989 2.828582 6.174731 4.562812 5.139553 1.414453 2.452660 6.426450 0.000000 6.002155 5.071394 3.748002 4.351999 2.833181 2.444646 6.469901 5.052087 4.919412 2.443673 1.410849 6.832543 1.415055 0.000000 4.445513 2.096738 3.777250 1.106776 2.156194 3.380410 2.615144 2.177467 3.360028 2.735421 4.586362 2.962424 4.130327 4.877380 0.000000 2.327482 2.086304 3.893708 3.409780 4.559384 4.745835 1.103096 3.996116 2.489500 5.809914 6.105531 2.184728 6.966767 7.085737 3.665288 0.000000 3.673763 2.113932 4.402479 2.672377 4.141355 4.823499 1.107779 2.979737 3.242777 5.161400 6.231651 2.191267 6.496170 6.943249 2.585550 1.786543 0.000000 4.087455 2.807320 3.111599 2.198300 2.778589 3.147915 3.798363 1.104182 3.135847 3.734655 4.264681 5.076329 4.717340 4.925504 3.097359 4.246207 3.615251 0.000000 5.399733 3.464976 4.292657 2.200181 2.798825 3.815948 4.245559 1.104673 4.297608 3.145306 4.814586 5.182312 4.300817 5.004959 2.511269 5.026215 3.827577 1.790265 0.000000 4.497660 2.748497 4.219268 2.207245 3.499250 4.303948 3.047064 1.105263 3.675456 4.336679 5.585783 4.254931 5.610886 6.129267 2.535623 3.656470 2.393691 1.792616 1.793029 0.000000 2.476891 3.260557 1.021060 3.814659 3.355784 2.114276 4.511211 4.423078 2.051589 4.546674 2.685118 5.366585 4.846813 4.084664 4.795011 4.480012 5.238017 3.863508 5.195872 5.093311 0.000000 6.190879 4.130613 4.591672 2.791273 2.168791 3.434238 5.070442 3.437279 4.938000 1.097245 3.922655 5.236075 2.179382 3.438851 2.552762 6.056076 5.117917 4.072844 3.003797 4.275380 5.495105 0.000000 4.851408 4.833841 2.719715 4.703292 3.454922 2.183289 6.258892 5.377184 4.093847 3.921968 1.096641 6.824932 3.447197 2.180646 5.528546 6.547640 6.915154 4.917475 5.717336 6.351235 2.503501 5.019208 0.000000 4.537738 2.796133 4.840725 3.104674 4.011768 4.841830 2.207063 4.294923 3.940043 4.639669 6.028333 1.105855 5.863637 6.462728 2.424987 3.114396 2.577403 5.099823 4.846314 4.234404 5.709690 4.480340 6.803431 0.000000 3.540949 2.796382 4.423761 3.789335 4.497329 4.821297 2.187048 5.061562 3.370682 5.414961 5.963373 1.103450 6.452185 6.687693 3.587481 2.512894 3.105392 5.571980 5.853523 5.046161 5.061649 5.585579 6.492590 1.789368 0.000000 4.506276 3.462494 5.604393 4.271646 5.394478 6.000637 2.186997 5.187985 4.380255 6.248109 7.278155 1.105738 7.481588 7.930767 3.822890 2.541448 2.513884 5.869208 5.927666 4.813479 6.336352 6.158201 7.909013 1.788126 1.791291 0.000000 7.419540 5.875532 5.333244 4.752473 3.446190 3.923299 7.077758 5.367653 6.206078 2.181591 3.444641 7.222898 1.094731 2.182569 4.849547 7.929262 7.335098 5.598807 4.932693 6.387581 5.928806 2.512175 4.351952 6.547130 7.279415 8.242813 0.000000 6.895272 6.131708 4.636248 5.446944 3.928741 3.435691 7.534349 6.098658 5.882625 3.438609 2.170955 7.860133 2.180778 1.095573 5.958461 8.117035 8.032584 5.910314 5.999501 7.186457 4.802752 4.347049 2.503977 7.485177 7.650520 8.960869 2.516046 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1871625 0.5079276 0.4298929</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= 165 165 165 165 165 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= 6328 NPrTT= 32214 LenC2= 5988 LenP2D= 20621.</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= 168 RedAO= T EigKep= 6.80D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 165 165 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">-611.205290092291</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.160989767652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044300324639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.414369452367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253379684715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.430003127935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015633675568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.513008841232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083005713297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.521510750416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008501909184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522127848564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000617098149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522196752687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068904123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522200621469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003868782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522236716939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036095470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522236975271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000258332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522237018668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522237155586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522237170479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522237171314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522237171383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.522237171397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-611.522237171</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.088379411220e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.214648528627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.098787874824e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</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=  14196 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">7.23665201e-01 1.02721027e+00 -5.43509397e-02</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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051930231 -0.041373728 0.000022076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002836953 -0.001029919 -0.002850084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000033768 0.020308023 -0.001222218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008403480 -0.000517532 -0.004503343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004471482 -0.000159636 -0.004178211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009541639 -0.009813002 0.003013515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766047 -0.006764080 0.009759278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020891 0.003957462 0.006465777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044775116 0.026774806 0.002476501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995996 0.004361094 -0.000673702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002646668 -0.000987008 0.001089531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001932893 -0.001789586 -0.006295112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009477332 0.006888634 -0.002177385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011159338 -0.004297286 -0.001067808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967756 -0.006833614 0.006715502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008827007 0.005058731 -0.001944030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621161 -0.002337087 -0.001325435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001130804 -0.005026068 0.000690459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004363801 0.004900353 -0.000241467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006445447 0.003422083 0.000077926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004079303 0.001335810 -0.000670546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001349628 0.004474309 -0.000382169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000246633 -0.006453291 0.000282249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416379 0.005479482 -0.001022056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000452445 -0.004041909 0.000073899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005918959 0.002968270 -0.000465030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004262466 0.003014456 -0.001088712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003383192 -0.001519767 -0.000559407</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051930231</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010366216</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529425750817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529464856118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039105300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445193416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019662701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445206538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445524591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445622479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445636448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445637107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445637187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445637202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529445637199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-611.529445637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.084561525136e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.206716448594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.095010854804e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   939524096 MDV=   838648497</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648497 LenY=   838619832</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.722418 -14.032533 -14.025639 -10.019096 -9.958062 -9.957784 -9.930079 -9.919964 -9.913042 -9.912837 -9.912473 -9.906657 -9.894605 -9.888136 -0.955515 -0.872271 -0.844944 -0.777468 -0.721763 -0.684817 -0.676639 -0.661110 -0.596549 -0.588368 -0.567062 -0.548922 -0.502388 -0.490271 -0.463385 -0.444807 -0.430359 -0.410619 -0.399124 -0.392469 -0.387303 -0.384208 -0.360967 -0.354216 -0.350867 -0.345563 -0.334617 -0.330881 -0.322775 -0.318603 -0.302130 -0.300817 -0.269120 -0.229248 -0.209550 -0.199105 -0.187885 -0.044621 -0.038450 0.015922 0.065451 0.077542 0.085731 0.089664 0.093216 0.101452 0.109800 0.118947 0.126040 0.135835 0.142987 0.147145 0.156993 0.159892 0.168267 0.171705 0.176385 0.178262 0.191198 0.197969 0.207884 0.212989 0.226203 0.232528 0.234842 0.246016 0.261074 0.268057 0.274164 0.284326 0.293263 0.297522 0.308274 0.319910 0.327524 0.344297 0.346810 0.355024 0.356625 0.370767 0.372801 0.380418 0.395838 0.400501 0.403229 0.409327 0.421697 0.425404 0.443659 0.458759 0.461641 0.476656 0.492495 0.498990 0.527416 0.530776 0.536945 0.572128 0.581375 0.615081 0.619842 0.638933 0.655707 0.677805 0.699428 0.739697 0.755227 0.796209 0.812543 0.835078 0.857549 0.859584 0.894775 0.909407 0.918161 0.925604 0.929961 0.977015 0.979107 0.995918 1.020886 1.025224 1.066361 1.086041 1.098659 1.103109 1.117977 1.132690 1.150373 1.164780 1.170743 1.188124 1.207137 1.266662 1.292142 1.404947 1.437090 1.461893 1.484110 1.685628 22.299616 22.419716 22.514102 22.537306 22.577423 22.606331 22.622288 22.655704 22.668190 22.683439 22.779569 31.500001 31.512991 41.565020</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.118024 22.044411 22.046504 15.959033 15.958878 15.955025 15.958884 15.953456 15.954809 15.955519 15.955542 15.956073 15.956240 15.957340 2.250457 2.161734 1.917004 1.607546 1.523064 1.639152 1.601081 1.558071 1.474358 1.508876 1.581261 1.507595 1.342063 1.440818 1.535131 1.179887 1.290324 1.251359 1.318620 1.230215 1.296437 1.146039 1.523054 1.232418 1.391597 1.696606 1.185178 1.199396 1.234756 1.367195 1.262706 1.416660 1.427599 1.188795 2.338964 2.048277 1.624044 1.407442 1.645560 2.203190 1.423193 1.140400 1.566116 1.057116 1.257612 1.732371 1.291440 1.273315 1.267693 1.340690 1.395224 1.206030 1.149757 1.177370 1.338494 1.108756 1.792096 1.145557 1.140495 1.408937 1.542611 1.463959 1.317936 1.117408 1.364023 1.338143 1.295792 1.418732 1.575767 1.421160 1.814090 1.728206 1.460178 1.780496 1.376892 1.492695 1.725401 1.608720 1.820319 1.765616 2.170652 1.925773 2.034897 2.481579 1.959925 2.083319 1.874769 1.944885 2.327027 2.376507 1.878057 2.213865 2.142206 2.831755 1.788682 2.104766 1.851064 2.191351 2.243196 2.077088 3.355835 2.046765 1.883722 2.332837 2.949721 2.471159 2.463215 2.681837 2.686619 2.567481 2.801019 2.860580 2.742105 2.774230 2.843820 3.019537 2.902905 2.962390 2.902062 2.941987 2.759293 2.884370 2.596737 2.653389 2.678718 2.617578 2.797374 2.735674 2.737004 2.748229 2.685714 2.640003 2.716460 2.987980 2.709347 2.925936 3.454673 3.736977 3.431527 5.153309 57.408258 57.397000 57.410125 57.410019 57.404316 57.403507 57.379933 57.393241 57.397143 57.393693 57.384309 80.073054 80.073621 105.845160</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.084561525136D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1808.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T05:36:14.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <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 N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.257648 -0.187458 -0.469748 -0.189089 0.380544 0.262513 -0.324259 -0.685141 0.141446 -0.399329 -0.417748 -0.666033 -0.271488 -0.210613 0.217675 0.257133 0.199742 0.238176 0.230852 0.220204 0.323198 0.237231 0.235079 0.210946 0.242808 0.219992 0.230807 0.230205</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.95778 -9.93008 -9.91996 -9.91304 -9.91284 -9.91247 -9.90666 -9.89461 -9.88814 -0.95551 -0.87227 -0.84494 -0.77747 -0.72176 -0.68482 -0.67664 -0.66111 -0.59655 -0.58837 -0.56706 -0.54892 -0.50239 -0.49027 -0.46339 -0.44481 -0.43036 -0.41062 -0.39912 -0.39247 -0.38730 -0.38421 -0.36097 -0.35422 -0.35087 -0.34556 -0.33462 -0.33088 -0.32277 -0.31860 -0.30213 -0.30082 -0.26912 -0.22925 -0.20955 -0.19910 -0.18789</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.04462 -0.03845 0.01592 0.06545 0.07754 0.08573 0.08966 0.09322 0.10145 0.10980 0.11895 0.12604 0.13583 0.14299 0.14715 0.15699 0.15989 0.16827 0.17170 0.17638 0.17826 0.19120 0.19797 0.20788 0.21299 0.22620 0.23253 0.23484 0.24602 0.26107 0.26806 0.27416 0.28433 0.29326 0.29752 0.30827 0.31991 0.32752 0.34430 0.34681 0.35502 0.35662 0.37077 0.37280 0.38042 0.39584 0.40050 0.40323 0.40933 0.42170 0.42540 0.44366 0.45876 0.46164 0.47666 0.49250 0.49899 0.52742 0.53078 0.53695 0.57213 0.58137 0.61508 0.61984 0.63893 0.65571 0.67780 0.69943 0.73970 0.75523 0.79621 0.81254 0.83508 0.85755 0.85958 0.89477 0.90941 0.91816 0.92560 0.92996 0.97702 0.97911 0.99592 1.02089 1.02522 1.06636 1.08604 1.09866 1.10311 1.11798 1.13269 1.15037 1.16478 1.17074 1.18812 1.20714 1.26666 1.29214 1.40495 1.43709 1.46189 1.48411 1.68563 22.29962 22.41972 22.51410 22.53731 22.57742 22.60633 22.62229 22.65570 22.66819 22.68344 22.77957 31.50000 31.51299 41.56502</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.72242 -14.03253 -14.02564 -10.01910 -9.95806 -9.95778 -9.93008 -9.91996 -9.91304 -9.91284 -9.91247 -9.90666 -9.89461 -9.88814 -0.95551 -0.87227 -0.84494 -0.77747 -0.72176 -0.68482 -0.67664 -0.66111 -0.59655 -0.58837 -0.56706 -0.54892 -0.50239 -0.49027 -0.46339 -0.44481 -0.43036 -0.41062 -0.39912 -0.39247 -0.38730 -0.38421 -0.36097 -0.35422 -0.35087 -0.34556 -0.33462 -0.33088 -0.32277 -0.31860 -0.30213 -0.30082 -0.26912 -0.22925 -0.20955 -0.19910 -0.18789 -0.04462 -0.03845 0.01592 0.06545 0.07754 0.08573 0.08966 0.09322 0.10145 0.10980 0.11895 0.12604 0.13583 0.14299 0.14715 0.15699 0.15989 0.16827 0.17170 0.17638 0.17826 0.19120 0.19797 0.20788 0.21299 0.22620 0.23253 0.23484 0.24602 0.26107 0.26806 0.27416 0.28433 0.29326 0.29752 0.30827 0.31991 0.32752 0.34430 0.34681 0.35502 0.35662 0.37077 0.37280 0.38042 0.39584 0.40050 0.40323 0.40933 0.42170 0.42540 0.44366 0.45876 0.46164 0.47666 0.49250 0.49899 0.52742 0.53078 0.53695 0.57213 0.58137 0.61508 0.61984 0.63893 0.65571 0.67780 0.69943 0.73970 0.75523 0.79621 0.81254 0.83508 0.85755 0.85958 0.89477 0.90941 0.91816 0.92560 0.92996 0.97702 0.97911 0.99592 1.02089 1.02522 1.06636 1.08604 1.09866 1.10311 1.11798 1.13269 1.15037 1.16478 1.17074 1.18812 1.20714 1.26666 1.29214 1.40495 1.43709 1.46189 1.48411 1.68563 22.29962 22.41972 22.51410 22.53731 22.57742 22.60633 22.62229 22.65570 22.66819 22.68344 22.77957 31.50000 31.51299 41.56502</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="168">0.58057 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08901 -0.07864 0.00745 -0.02300 -0.01268 -0.02346 0.00454 -0.00092 0.00918 0.01820 -0.01988 0.00907 -0.00421 0.00016 -0.02229 0.01056 0.00667 0.01053 -0.01519 0.00141 -0.00930 0.00657 -0.03030 -0.01184 -0.02344 0.04028 -0.00701 0.01033 -0.00356 0.01043 -0.00876 -0.01024 -0.00118 0.00044 -0.00058 -0.00042 -0.00015 0.00040 0.00119 0.00110 0.00893 -0.00883 -0.01107 0.00563 0.00302 0.00039 -0.01120 0.00612 -0.00840 0.00938 -0.02272 -0.00265 -0.00765 0.00798 0.00182 0.00194 0.01988 0.00120 -0.00345 0.00291 -0.01088 0.00572 0.02798 -0.00293 -0.00647 0.01325 -0.00720 -0.02404 -0.00507 -0.00006 -0.02291 -0.00615 -0.00147 0.00974 -0.00940 0.00331 -0.00229 -0.00514 -0.00363 -0.00500 -0.00131 0.00172 -0.00281 -0.00616 -0.00587 0.00058 -0.00602 -0.00264 0.01711 -0.01116 0.00280 -0.00393 -0.00003 0.02459 0.00123 -0.00179 0.00035 0.01493 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                                dictRef="g:totaloccup"
                                rows="168">1.13250 0.85923 0.96992 0.85529 1.13929 1.15988 1.08544 0.32807 0.35017 0.41247 1.15916 0.83116 0.81631 0.69263 0.96208 0.94079 1.18361 0.12313 0.04317 0.41433 1.15910 0.83116 0.81802 0.75731 0.95527 1.00075 1.17789 0.08076 0.21226 0.46046 1.17435 0.81403 0.72713 0.65065 0.82680 0.86110 0.90518 0.04921 0.10305 0.11517 1.17431 0.81393 0.75043 0.39017 0.89777 0.89699 0.81823 -0.12589 -0.18512 0.18507 1.17436 0.81392 0.76133 0.34327 0.87208 0.90623 0.80358 -0.05261 -0.07513 0.18107 1.17431 0.81428 0.73393 0.62561 0.79394 0.94898 0.89316 0.10421 0.15263 0.09132 1.17427 0.81427 0.72701 0.68590 0.92485 0.92159 0.85612 0.21638 0.22611 0.12459 1.17445 0.81439 0.78774 0.14642 0.85154 0.86454 0.78918 0.11406 0.14174 0.17073 1.17438 0.81405 0.75095 0.55754 0.91000 0.93084 0.77562 0.04972 0.20676 0.23911 1.17433 0.81411 0.74630 0.54167 0.89813 0.92796 0.80463 0.06446 0.17238 0.25610 1.17426 0.81438 0.72751 0.67303 0.91847 0.92406 0.86213 0.20800 0.22969 0.12077 1.17438 0.81419 0.75121 0.52652 0.91647 0.91053 0.78614 0.10138 0.03444 0.24711 1.17442 0.81415 0.75604 0.53056 0.92519 0.91187 0.76417 0.11533 -0.00766 0.22581 0.51692 0.25728 0.50713 0.22797 0.51638 0.28294 0.50903 0.25477 0.50941 0.26466 0.51085 0.27101 0.49044 0.18514 0.51610 0.25178 0.51429 0.25634 0.51128 0.28260 0.50915 0.25269 0.50892 0.27496 0.51572 0.25615 0.51572 0.25622</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 N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.292255 -0.166368 -0.452973 -0.226690 0.384108 0.271904 -0.332371 -0.671106 0.145210 -0.408984 -0.400069 -0.652307 -0.262375 -0.209882 0.225797 0.264901 0.200681 0.236205 0.225924 0.218135 0.324417 0.232121 0.229375 0.206121 0.238162 0.216122 0.228126 0.228068</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">8.30056401e-01 1.10416659e+00 -3.61549434e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1098 2.8065 -0.0919</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5123</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-83.0790 -79.2126 -85.9408</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.0370 0.7768 -0.7027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3349 3.5316 -3.1967 -12.0370 0.7768 -0.7027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.5174 -9.1987 5.5262 34.7204 22.1378 -15.3435 -4.4245 -3.5796 1.3646 -6.6340</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2286.7060 -837.5209 -474.6044 -47.8070 -38.5256 -14.5070 10.2539 -9.2812 28.1677 -574.8141 -502.5569 -225.8243 8.2082 -2.7910 16.3630</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">-611.5294456</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.767E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.549E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2489677,2.6256221,-2.3766544,-8.9491803,0.5775606,-0.5224403</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8300564 1.1041666 -0.0361549</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="-2.37265266"
                        y3="-2.03139621"
                        z3="0.3354898">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009167 0.000013911 0.000002517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006756 0.000001864 -0.000019080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000009686 -0.000008488 -0.000009963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000011309 0.000000874 0.000002048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000013393 -0.000003071 0.000004235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014775 0.000010719 0.000000886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006314 0.000013049 -0.000010783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004336 0.000003580 -0.000007274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009888 -0.000018394 0.000008472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003006 0.000002998 0.000001402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007046 -0.000012210 0.000005777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000548 0.000003382 0.000011352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002342 -0.000006194 0.000004960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004436 -0.000005062 -0.000002459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005560 0.000005629 -0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004782 0.000004617 0.000001243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002075 0.000005331 0.000002584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001222 -0.000000322 0.000003510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000942 -0.000003640 0.000002014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003414 -0.000000068 0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005293 0.000002081 0.000001133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004109 -0.000004645 0.000000566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002787 -0.000000377 0.000002722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004445 -0.000001873 0.000000532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001326 0.000005085 -0.000005569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003926 0.000003290 -0.000006003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001050 -0.000006955 0.000002113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001458 -0.000005112 0.000004477</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.58937922"
                        y3="0.17086538"
                        z3="0.04026361"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.08904752"
                        y3="-1.59317044"
                        z3="0.51166453"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51534973"
                        y3="1.16522816"
                        z3="0.31839678"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.85099033"
                        y3="0.58021818"
                        z3="-0.01396913"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.03690005"
                        y3="-0.81666512"
                        z3="0.16571994"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.93868882"
                        y3="0.67184551"
                        z3="-0.29898504"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5679253"
                        y3="1.6434833"
                        z3="1.79860396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42637481"
                        y3="-1.1838444"
                        z3="0.30366469"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94675499"
                        y3="1.37537759"
                        z3="-0.40577465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31676555"
                        y3="-1.39810293"
                        z3="-0.01354202"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.08110589"
                        y3="1.02452147"
                        z3="-1.79478324"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22771454"
                        y3="0.80475253"
                        z3="-0.59072765"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40773502"
                        y3="-0.58333381"
                        z3="-0.38290893"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.70715197"
                        y3="2.03479522"
                        z3="-0.33888386"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.6539474"
                        y3="-0.12219344"
                        z3="-0.02562094"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.15879228"
                        y3="1.55726409"
                        z3="0.3293164"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.35300706"
                        y3="0.80193348"
                        z3="2.48038285"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18416958"
                        y3="2.43316504"
                        z3="1.97483981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.56571511"
                        y3="2.04889841"
                        z3="2.04691912"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01481447"
                        y3="-2.59529815"
                        z3="0.67754755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.80180674"
                        y3="2.45256765"
                        z3="-0.5561025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.45359807"
                        y3="-2.477392"
                        z3="0.12442101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.34973003"
                        y3="1.79321883"
                        z3="-2.10640768"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.92338168"
                        y3="0.12700174"
                        z3="-2.41702452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.09448493"
                        y3="1.41660606"
                        z3="-1.9996977"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.0732308"
                        y3="1.43257814"
                        z3="-0.88968296"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.39645428"
                        y3="-1.03502532"
                        z3="-0.51961822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208425</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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(C11H14N2O)]</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="-2.37265"
                        y3="-2.0314"
                        z3="0.33549"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.58938"
                        y3="0.17087"
                        z3="0.04026"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.08905"
                        y3="-1.59317"
                        z3="0.51167"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.51535"
                        y3="1.16523"
                        z3="0.3184"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.85099"
                        y3="0.58022"
                        z3="-0.01397"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0369"
                        y3="-0.81667"
                        z3="0.16572"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.93869"
                        y3="0.67185"
                        z3="-0.29899"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.56793"
                        y3="1.64348"
                        z3="1.7986"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.42638"
                        y3="-1.18384"
                        z3="0.30367"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.94676"
                        y3="1.37538"
                        z3="-0.40578"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.31677"
                        y3="-1.3981"
                        z3="-0.01354"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.08111"
                        y3="1.02452"
                        z3="-1.79478"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.22771"
                        y3="0.80475"
                        z3="-0.59073"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.40774"
                        y3="-0.58333"
                        z3="-0.38291"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.70715"
                        y3="2.03479"
                        z3="-0.33888"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.65395"
                        y3="-0.12219"
                        z3="-0.02562"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.15879"
                        y3="1.55726"
                        z3="0.32932"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.35301"
                        y3="0.80193"
                        z3="2.48038"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.18417"
                        y3="2.43317"
                        z3="1.97484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.56572"
                        y3="2.0489"
                        z3="2.04692"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.01481"
                        y3="-2.5953"
                        z3="0.67755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.80181"
                        y3="2.45257"
                        z3="-0.5561"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4536"
                        y3="-2.47739"
                        z3="0.12442"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.34973"
                        y3="1.79322"
                        z3="-2.10641"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.92338"
                        y3="0.1270"
                        z3="-2.41703"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.09448"
                        y3="1.41661"
                        z3="-1.9997"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.07323"
                        y3="1.43258"
                        z3="-0.88968"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.39645"
                        y3="-1.03503"
                        z3="-0.51962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.13049999999993</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/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/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-16302.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=000208425-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">000208425</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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</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">0.000123 0.000036 0.059414 0.018771</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">-4.768202e-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">891.7199847854</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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="-2.372653"
                                 y3="-2.031396"
                                 z3="0.33549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.589379"
                                 y3="0.170865"
                                 z3="0.040264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.089048"
                                 y3="-1.59317"
                                 z3="0.511665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.51535"
                                 y3="1.165228"
                                 z3="0.318397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.85099"
                                 y3="0.580218"
                                 z3="-0.013969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0369"
                                 y3="-0.816665"
                                 z3="0.16572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.938689"
                                 y3="0.671846"
                                 z3="-0.298985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.567925"
                                 y3="1.643483"
                                 z3="1.798604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.426375"
                                 y3="-1.183844"
                                 z3="0.303665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.946755"
                                 y3="1.375378"
                                 z3="-0.405775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.316766"
                                 y3="-1.398103"
                                 z3="-0.013542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.081106"
                                 y3="1.024521"
                                 z3="-1.794783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.227715"
                                 y3="0.804753"
                                 z3="-0.590728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.407735"
                                 y3="-0.583334"
                                 z3="-0.382909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.707152"
                                 y3="2.034795"
                                 z3="-0.338884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.653947"
                                 y3="-0.122193"
                                 z3="-0.025621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.158792"
                                 y3="1.557264"
                                 z3="0.329316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.353007"
                                 y3="0.801933"
                                 z3="2.480383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.18417"
                                 y3="2.433165"
                                 z3="1.97484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.565715"
                                 y3="2.048898"
                                 z3="2.046919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.014814"
                                 y3="-2.595298"
                                 z3="0.677548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.801807"
                                 y3="2.452568"
                                 z3="-0.556103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.453598"
                                 y3="-2.477392"
                                 z3="0.124421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.34973"
                                 y3="1.793219"
                                 z3="-2.106408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.923382"
                                 y3="0.127002"
                                 z3="-2.417025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.094485"
                                 y3="1.416606"
                                 z3="-1.999698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.073231"
                                 y3="1.432578"
                                 z3="-0.889683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.396454"
                                 y3="-1.035025"
                                 z3="-0.519618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.355978 0.000000 2.331937 2.363267 0.000000 3.697063 1.489850 2.797829 0.000000 4.163475 2.475058 2.425609 1.523020 0.000000 3.623458 2.808611 1.410814 2.522041 1.420610 0.000000 2.833809 1.478753 3.729330 2.548952 3.801486 4.270471 0.000000 4.347698 2.510723 3.515886 1.556440 2.535601 3.360670 3.311266 0.000000 1.270748 1.389671 1.413950 2.519588 2.898137 2.494308 2.468576 3.311428 0.000000 5.550934 3.762186 3.714629 2.574985 1.409430 2.441208 4.936995 3.354815 4.293126 0.000000 4.744843 4.209813 2.470189 3.834284 2.462164 1.417132 5.655614 4.566898 3.762663 2.825412 0.000000 3.791912 2.514235 4.596131 3.326925 4.339364 4.918487 1.543397 4.428501 3.466770 5.227985 6.178912 0.000000 6.345529 4.899424 4.238658 3.868719 2.455990 2.828583 6.174732 4.562813 5.139554 1.414454 2.452661 6.426451 0.000000 6.002155 5.071394 3.748002 4.351999 2.833181 2.444646 6.469901 5.052087 4.919412 2.443673 1.410849 6.832543 1.415055 0.000000 4.445513 2.096739 3.777250 1.106776 2.156194 3.380409 2.615144 2.177467 3.360028 2.735421 4.586362 2.962424 4.130328 4.877380 0.000000 2.327482 2.086304 3.893707 3.409779 4.559383 4.745835 1.103096 3.996116 2.489500 5.809914 6.105531 2.184727 6.966767 7.085736 3.665287 0.000000 3.673763 2.113932 4.402478 2.672377 4.141354 4.823498 1.107778 2.979737 3.242777 5.161400 6.231652 2.191266 6.496170 6.943249 2.585549 1.786543 0.000000 4.087455 2.807320 3.111598 2.198300 2.778589 3.147915 3.798363 1.104182 3.135846 3.734656 4.264681 5.076329 4.717340 4.925504 3.097359 4.246207 3.615252 0.000000 5.399733 3.464976 4.292657 2.200181 2.798825 3.815948 4.245559 1.104674 4.297608 3.145306 4.814586 5.182312 4.300817 5.004959 2.511269 5.026215 3.827577 1.790266 0.000000 4.497659 2.748496 4.219266 2.207244 3.499249 4.303948 3.047063 1.105263 3.675455 4.336679 5.585783 4.254930 5.610887 6.129267 2.535623 3.656470 2.393691 1.792616 1.793029 0.000000 2.476891 3.260556 1.021061 3.814658 3.355784 2.114276 4.511211 4.423078 2.051589 4.546675 2.685119 5.366585 4.846814 4.084664 4.795011 4.480011 5.238016 3.863507 5.195872 5.093310 0.000000 6.190879 4.130613 4.591673 2.791274 2.168792 3.434239 5.070442 3.437280 4.938001 1.097245 3.922655 5.236075 2.179382 3.438852 2.552762 6.056076 5.117917 4.072845 3.003797 4.275380 5.495106 0.000000 4.851408 4.833840 2.719716 4.703292 3.454922 2.183289 6.258892 5.377183 4.093847 3.921968 1.096641 6.824931 3.447198 2.180646 5.528546 6.547639 6.915154 4.917475 5.717335 6.351234 2.503501 5.019208 0.000000 4.537739 2.796134 4.840725 3.104674 4.011768 4.841831 2.207063 4.294924 3.940043 4.639669 6.028334 1.105856 5.863637 6.462728 2.424987 3.114396 2.577403 5.099824 4.846315 4.234404 5.709690 4.480340 6.803431 0.000000 3.540949 2.796383 4.423762 3.789336 4.497329 4.821298 2.187049 5.061563 3.370683 5.414961 5.963374 1.103450 6.452186 6.687694 3.587481 2.512894 3.105391 5.571980 5.853524 5.046161 5.061649 5.585580 6.492590 1.789368 0.000000 4.506276 3.462495 5.604393 4.271646 5.394478 6.000637 2.186997 5.187986 4.380255 6.248109 7.278155 1.105739 7.481589 7.930767 3.822890 2.541448 2.513884 5.869208 5.927667 4.813479 6.336352 6.158201 7.909013 1.788126 1.791291 0.000000 7.419541 5.875532 5.333244 4.752474 3.446191 3.923299 7.077758 5.367653 6.206078 2.181591 3.444640 7.222898 1.094731 2.182569 4.849547 7.929262 7.335098 5.598807 4.932693 6.387581 5.928807 2.512175 4.351952 6.547130 7.279416 8.242813 0.000000 6.895272 6.131707 4.636248 5.446944 3.928741 3.435691 7.534349 6.098657 5.882625 3.438608 2.170954 7.860132 2.180778 1.095573 5.958461 8.117035 8.032583 5.910313 5.999500 7.186456 4.802752 4.347048 2.503976 7.485176 7.650520 8.960869 2.516046 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14N2O</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="2.16562"
                                 y3="2.189836"
                                 z3="0.127319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="1.484349"
                                 y3="-0.064972"
                                 z3="0.078947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.099887"
                                 y3="1.671977"
                                 z3="0.320273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.449128"
                                 y3="-1.068131"
                                 z3="0.455303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.934481"
                                 y3="-0.587901"
                                 z3="0.037459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.184171"
                                 y3="0.810531"
                                 z3="0.050763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.860468"
                                 y3="-0.540197"
                                 z3="-0.180214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.493345"
                                 y3="-1.369276"
                                 z3="1.981691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.257724"
                                 y3="1.302321"
                                 z3="0.180623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.98691"
                                 y3="-1.47179"
                                 z3="-0.27499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.484249"
                                 y3="1.308823"
                                 z3="-0.213367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.047298"
                                 y3="-1.056534"
                                 z3="-1.622631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.287501"
                                 y3="-0.984935"
                                 z3="-0.54353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.531478"
                                 y3="0.408286"
                                 z3="-0.501182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.691234"
                                 y3="-1.998241"
                                 z3="-0.093546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.535189"
                                 y3="0.311669"
                                 z3="0.009245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.106341"
                                 y3="-1.336209"
                                 z3="0.549912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.228882"
                                 y3="-0.465183"
                                 z3="2.557793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.227169"
                                 y3="-2.166537"
                                 z3="2.237695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.502692"
                                 y3="-1.697696"
                                 z3="2.289854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.250263"
                                 y3="2.680824"
                                 z3="0.366962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.79255"
                                 y3="-2.551462"
                                 z3="-0.296908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.67035"
                                 y3="2.389516"
                                 z3="-0.203856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.35613"
                                 y3="-1.888406"
                                 z3="-1.853267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.863092"
                                 y3="-0.244991"
                                 z3="-2.347247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.080521"
                                 y3="-1.42339"
                                 z3="-1.7659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.099027"
                                 y3="-1.680726"
                                 z3="-0.779616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.535955"
                                 y3="0.79593"
                                 z3="-0.703759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.13049999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14N2O/c1-3-13-8(2)9-6-4-5-7-10(9)12-11(13)14/h4-8,12H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,7,13,14,10,11,4,5,6,9,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,14.1/rA:28O1NNCC3C3CCC3C3C3CC3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s3s5;s2;s4;s1s2s3;s5;s6;s7;s10;s11s13;s4;s7;s7;s8;s8;s8;s3;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1871625 0.5079275 0.4298928</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= 6328 NPrTT= 32214 LenC2= 5988 LenP2D= 20621.</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= 168 RedAO= T EigKep= 6.80D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 165 165 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">-611.222489766444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.134370041474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.088119724970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.408948129595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274578088121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.439070172923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030122043328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.517463876368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078393703444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.528740735661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011276859294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529423371516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000682635855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529507863016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084491500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529513290661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005427645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452561308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060729353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452746227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452810991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452898635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452910262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452910926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452911001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.529452911014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-611.529452911</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.084560517568e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.206716202707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.095010713254e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   939524096 MDV=   838648217</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648217 LenY=   838619552</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=  14196 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= 939523644 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=103191902.</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= 14196 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= 6.86D-15 1.15D-09 XBig12= 3.12D+02 9.84D+00.</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= 6.86D-15 1.15D-09 XBig12= 6.75D+01 1.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.88D-01 6.11D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 7.78D-05 8.30D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 1.02D-08 1.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 1.28D-12 1.47D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 6.08D-16 2.28D-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 393 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 132.90 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">175.833 4.670 138.246 9.562 1.589 84.612</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">307.167 27.383 290.378 26.858 10.018 127.101</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">PT1418S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T05:42:22.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.72242 -14.03254 -14.02564 -10.01910 -9.95807 -9.95779 -9.93008 -9.91997 -9.91305 -9.91284 -9.91248 -9.90666 -9.89460 -9.88814 -0.95552 -0.87227 -0.84495 -0.77747 -0.72176 -0.68482 -0.67664 -0.66111 -0.59655 -0.58837 -0.56707 -0.54892 -0.50239 -0.49027 -0.46339 -0.44481 -0.43036 -0.41062 -0.39912 -0.39247 -0.38730 -0.38421 -0.36097 -0.35422 -0.35087 -0.34556 -0.33462 -0.33088 -0.32278 -0.31860 -0.30213 -0.30082 -0.26912 -0.22925 -0.20955 -0.19910 -0.18789</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.04463 -0.03845 0.01592 0.06545 0.07754 0.08573 0.08966 0.09321 0.10145 0.10980 0.11894 0.12603 0.13583 0.14299 0.14715 0.15700 0.15989 0.16827 0.17170 0.17638 0.17826 0.19120 0.19797 0.20788 0.21298 0.22619 0.23251 0.23484 0.24601 0.26106 0.26806 0.27415 0.28429 0.29325 0.29752 0.30827 0.31989 0.32750 0.34428 0.34680 0.35502 0.35663 0.37077 0.37281 0.38045 0.39584 0.40048 0.40319 0.40931 0.42168 0.42539 0.44365 0.45876 0.46165 0.47665 0.49248 0.49900 0.52740 0.53075 0.53694 0.57213 0.58138 0.61510 0.61984 0.63894 0.65574 0.67782 0.69942 0.73971 0.75522 0.79615 0.81254 0.83506 0.85755 0.85957 0.89478 0.90940 0.91816 0.92560 0.92995 0.97702 0.97911 0.99592 1.02087 1.02520 1.06636 1.08602 1.09865 1.10311 1.11799 1.13267 1.15036 1.16476 1.17073 1.18811 1.20715 1.26664 1.29213 1.40496 1.43707 1.46191 1.48409 1.68562 22.29961 22.41972 22.51410 22.53731 22.57742 22.60633 22.62228 22.65570 22.66818 22.68343 22.77956 31.50000 31.51299 41.56502</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 N N C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.292236 -0.166494 -0.452993 -0.226610 0.383857 0.271872 -0.332449 -0.671115 0.145314 -0.408880 -0.399962 -0.652266 -0.262380 -0.209827 0.225762 0.264923 0.200701 0.236204 0.225920 0.218157 0.324422 0.232129 0.229364 0.206107 0.238157 0.216115 0.228142 0.228067</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.292236 -0.166494 -0.128571 -0.000848 0.383857 0.271872 0.133175 0.009166 0.145314 -0.176751 -0.170598 0.008112 -0.034238 0.018240</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">-7.80657252e-01 -1.13733158e+00 8.04801954e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75832557e+02 4.67022886e+00 1.38246281e+02 9.56169101e+00 1.58888174e+00 8.46116640e+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">-13.3991 -7.1267 -0.0007 -0.0004 -0.0004 5.9178 42.6801 56.2733 99.5439</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">42.6703 56.2537 99.5366 114.8645 147.1177 196.8388 223.0559 236.1803 281.0060 298.3686 348.0384 351.3156 388.4043 435.3428 474.6438 501.2695 552.7882 580.4350 586.7091 622.9009 685.6946 702.9651 711.9772 746.1874 757.7290 774.7092 788.8862 858.5350 873.1781 935.9951 946.6041 954.7537 974.3358 1015.1593 1033.2318 1065.5065 1077.8594 1091.7151 1113.9513 1163.1119 1172.7870 1200.1957 1213.7978 1251.3115 1262.9269 1284.8602 1301.8730 1315.7413 1355.8977 1372.6478 1380.8468 1386.3993 1409.7904 1432.6402 1459.9691 1465.5113 1468.9108 1471.5076 1475.7044 1480.2287 1498.6360 1606.3989 1621.7552 1637.9562 2982.6526 2983.2580 2988.0727 3004.1133 3064.3703 3082.1275 3082.5979 3093.2922 3097.8850 3118.8212 3125.0815 3144.1401 3166.1819 3563.4495</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">2.6058 3.4359 4.1250 4.5893 3.7716 1.2193 1.4818 1.5742 3.4256 2.7037 3.6897 3.3905 5.3397 6.4617 3.2708 3.0099 3.9672 3.8934 1.8197 2.3874 4.0858 4.3095 6.7053 2.6159 1.4830 2.1182 1.4173 1.4342 3.3527 1.3998 2.7534 2.2392 1.3142 1.8223 2.0969 2.5763 1.9442 2.0040 1.7833 2.5576 1.0592 2.5915 1.9037 2.2343 1.6088 1.8099 1.3955 1.5441 1.3290 2.2815 1.2150 1.2148 3.1735 2.2628 1.4513 1.0877 1.0736 1.0604 1.5236 1.1074 2.9458 7.6148 6.9741 4.8865 1.0376 1.0353 1.0641 1.0846 1.0977 1.0996 1.0979 1.1009 1.1014 1.0878 1.0886 1.0931 1.1002 1.0771</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0028 0.0064 0.0241 0.0357 0.0481 0.0278 0.0434 0.0517 0.1594 0.1418 0.2633 0.2466 0.4746 0.7215 0.4341 0.4456 0.7143 0.7728 0.3690 0.5458 1.1318 1.2547 2.0026 0.8582 0.5017 0.7490 0.5197 0.6229 1.5061 0.7225 1.4536 1.2026 0.7351 1.1065 1.3189 1.7233 1.3308 1.4073 1.3038 2.0385 0.8583 2.1994 1.6525 2.0612 1.5118 1.7604 1.3935 1.5750 1.4395 2.5327 1.3650 1.3758 3.7161 2.7364 1.8227 1.3764 1.3649 1.3528 1.9549 1.4295 3.8981 11.5774 10.8070 7.7243 5.4385 5.4286 5.5978 5.7672 6.0729 6.1547 6.1468 6.2065 6.2277 6.2340 6.2639 6.3666 6.4982 8.0583</array>
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