<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264817</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</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="-2.65045"
                        y3="-1.05837"
                        z3="-1.07041"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.78689"
                        y3="-2.13347"
                        z3="-1.30053"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.4887"
                        y3="1.21731"
                        z3="0.70073"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6023"
                        y3="-1.51868"
                        z3="-0.64706"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.6958"
                        y3="0.05282"
                        z3="1.17162"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.73106"
                        y3="0.09318"
                        z3="0.66518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33048"
                        y3="-1.33848"
                        z3="0.82418"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06074"
                        y3="0.83307"
                        z3="-0.48995"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.19671"
                        y3="1.75581"
                        z3="-0.57418"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.02436"
                        y3="1.6180"
                        z3="-1.14238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.72363"
                        y3="-0.63361"
                        z3="1.33864"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.92528"
                        y3="1.19798"
                        z3="1.08176"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.38654"
                        y3="0.81677"
                        z3="-0.96621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.03404"
                        y3="-0.63713"
                        z3="0.86251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.36177"
                        y3="0.08468"
                        z3="-0.29458"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.69511"
                        y3="0.11318"
                        z3="2.29833"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.28225"
                        y3="-1.46854"
                        z3="1.38099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.63524"
                        y3="-2.14104"
                        z3="1.16153"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.9823"
                        y3="2.36838"
                        z3="-1.02907"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.26721"
                        y3="2.10621"
                        z3="-2.08147"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.47689"
                        y3="-1.19542"
                        z3="2.23755"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.52604"
                        y3="0.50104"
                        z3="0.46681"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.34789"
                        y3="2.21124"
                        z3="0.96674"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.03269"
                        y3="0.92415"
                        z3="2.14283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.64268"
                        y3="1.3797"
                        z3="-1.86181"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.8033"
                        y3="-1.20035"
                        z3="1.38593"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.38553"
                        y3="0.07189"
                        z3="-0.66681"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16584.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=000264817.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000264817</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 4 5 9 12 7 6 7 16 8 11 17 18 10 13 10 19 20 14 21 22 23 24 15 25 15 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2205 1.2124 1.4854 1.4144 1.4864 1.507 1.5146 1.5682 1.1283 1.4108 1.4025 1.1103 1.1141 1.4546 1.4088 1.3538 1.0951 1.0859 1.3942 1.0884 1.1067 1.1039 1.1011 1.3922 1.0884 1.4026 1.0876 1.0894</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 9 1 1 2 3 3 3 6 6 7 5 5 8 4 4 4 5 5 17 6 6 10 3 3 10 8 8 9 6 6 14 3 3 3 22 22 23 8 8 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 12 12 2 7 7 6 7 16 7 16 16 8 11 11 5 17 18 17 18 18 10 13 13 10 19 19 9 20 20 14 21 21 22 23 24 23 24 24 15 25 25 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">118.2947 115.1155 115.8189 125.5813 116.643 117.7458 112.0844 114.1576 105.9584 109.3195 109.3836 105.6016 120.5229 119.4949 119.9705 113.2904 108.7218 108.7858 109.8617 108.6298 107.3791 118.9301 119.3814 121.6749 121.7182 116.0574 121.9783 120.6165 118.1086 121.259 120.1649 120.2426 119.5923 112.9794 109.3519 110.154 108.2006 109.0196 106.938 120.1465 119.5816 120.2719 120.0023 120.1129 119.8847 120.3275 119.9759 119.6965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">9 9 9 12 12 12 5 5 12 12 5 5 5 9 9 9 1 1 1 2 2 2 3 3 7 7 16 16 3 3 3 6 6 6 16 16 16 5 5 11 11 5 5 8 8 6 6 13 13 6 6 10 10 3 3 19 19 6 6 21 21 8 8 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 5 5 5 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 7 16 6 7 16 10 19 10 19 22 23 24 22 23 24 5 17 18 5 17 18 8 11 8 11 8 11 4 17 18 4 17 18 4 17 18 10 13 10 13 14 21 14 21 9 20 9 20 15 25 15 25 8 20 8 20 15 26 15 26 14 27 14 27 13 27 13 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">33.0085 -91.9711 152.2539 176.0072 51.0275 -64.7474 -25.2596 160.3335 -168.0046 17.5885 -76.5786 162.8565 45.6097 67.357 -53.2079 -170.4547 -83.882 38.56 155.2015 97.9929 -139.565 -22.9236 -22.6052 158.6409 105.0024 -73.7516 -139.8175 41.4285 55.5699 -66.2367 176.5744 -70.8638 167.3297 50.1408 171.5526 49.7461 -67.4428 3.4869 -177.8284 -177.765 0.9197 178.1672 -2.0381 -0.5937 179.2009 7.1284 -174.3061 -171.5249 7.0406 -0.5014 179.4915 178.146 -1.8611 3.8598 -174.6601 177.9352 -0.5847 -0.1572 179.947 -179.9532 0.151 -0.2464 179.8376 179.7608 -0.1553 0.5803 -179.5034 -179.5236 0.3927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6207 LenP2D= 21524.</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= 174 RedAO= T EigKep= 5.92D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 12 out of a maximum of 155</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="75">0.00142 0.00330 0.00539 0.00681 0.00993 0.01438 0.01499 0.01765 0.01983 0.02041 0.02064 0.02080 0.02100 0.02117 0.02124 0.02144 0.02249 0.04164 0.04448 0.05060 0.05594 0.05717 0.06593 0.06963 0.07371 0.08492 0.12796 0.15719 0.15962 0.15998 0.15999 0.16000 0.16003 0.16011 0.16028 0.16559 0.17623 0.19428 0.20027 0.21998 0.22331 0.22595 0.23596 0.23992 0.24635 0.25159 0.25648 0.26180 0.30295 0.30849 0.31604 0.32286 0.32614 0.33086 0.33262 0.33541 0.33963 0.34244 0.34896 0.35001 0.35023 0.35124 0.35316 0.36602 0.37716 0.38703 0.41387 0.41989 0.44164 0.45527 0.45915 0.47661 0.52817 0.69294 0.96982</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.90970794D-08.</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">0.00084901 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000059 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.45304 2.43781 2.77326 2.63365 2.77828 2.82713 2.88371 3.02551 2.10104 2.70247 2.66796 2.08125 2.07866 2.75002 2.69162 2.59869 2.06672 2.06388 2.66845 2.07589 2.09447 2.08342 2.09068 2.65955 2.07197 2.67797 2.06929 2.07068 2.10364 2.04993 2.10503 2.18249 2.03275 2.06705 1.96542 1.96358 1.88673 1.95550 1.90522 1.77580 2.09920 2.08829 2.09506 1.96758 1.86372 1.88321 1.91378 1.89327 1.94274 2.07529 2.06901 2.13779 2.14733 2.00876 2.12689 2.08805 2.10355 2.09017 2.10911 2.08985 2.08421 1.95161 1.91324 1.91818 1.89302 1.90396 1.88237 2.11124 2.07522 2.09670 2.08446 2.09836 2.10036 2.09696 2.09335 2.09284 0.45003 -1.78009 2.55625 -2.92656 1.12650 -0.82035 -0.25682 2.90635 3.12722 0.00720 -1.30547 2.87770 0.81171 1.60092 -0.49909 -2.56507 -1.45360 0.64916 2.73932 1.64491 -2.53552 -0.44536 -0.38385 2.79611 1.85052 -1.25270 -2.47942 0.70054 0.97867 -1.09513 3.06313 -1.25668 2.95270 0.82778 2.99357 0.91977 -1.20516 0.12133 -3.06926 -3.05878 0.03382 3.07588 -0.05955 -0.02744 3.12032 0.10789 -3.09103 -2.98267 0.10158 -0.01458 3.13531 3.07616 -0.05713 -0.04606 -3.13076 3.07253 -0.01218 0.00106 -3.13628 3.13650 -0.00084 -0.01150 3.13823 3.12169 -0.01176 0.01843 -3.13130 -3.12742 0.00603</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00008 -0.00008 -0.00002 -0.00005 -0.00005 0.00002 0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00001 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00009 -0.00009 0.00008 0.00004 0.00006 0.00018 0.00003 -0.00036 0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00002 0.00004 0.00005 -0.00002 -0.00004 -0.00006 0.00014 -0.00013 -0.00004 -0.00007 0.00017 -0.00005 0.00004 0.00001 0.00010 -0.00010 -0.00006 0.00013 0.00007 -0.00014 -0.00001 0.00002 -0.00002 -0.00006 -0.00001 0.00006 0.00003 -0.00008 0.00004 -0.00002 0.00002 0.00000 0.00009 -0.00004 0.00002 -0.00012 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00059 0.00058 0.00038 0.00052 0.00051 0.00030 -0.00036 -0.00022 -0.00028 -0.00014 0.00083 0.00095 0.00095 0.00074 0.00085 0.00085 0.00064 0.00078 0.00053 0.00043 0.00058 0.00032 -0.00051 -0.00044 -0.00040 -0.00033 -0.00026 -0.00019 -0.00005 -0.00007 -0.00002 -0.00004 -0.00006 -0.00001 -0.00004 -0.00006 -0.00001 0.00019 0.00009 0.00012 0.00002 -0.00010 -0.00010 -0.00003 -0.00003 0.00009 0.00005 0.00019 0.00015 0.00003 -0.00001 -0.00008 -0.00011 0.00000 0.00004 -0.00016 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00002 -0.00003 0.00002 0.00006 0.00001 0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">-0.00003 -0.00001 -0.00008 -0.00010 -0.00020 0.00004 0.00004 -0.00016 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00013 -0.00003 -0.00004 0.00007 0.00001 -0.00016 -0.00002 0.00012 -0.00005 0.00011 -0.00005 0.00003 0.00002 0.00009 -0.00003 -0.00007 0.00001 0.00010 -0.00011 -0.00002 -0.00001 0.00004 0.00002 0.00006 -0.00007 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00003 0.00006 0.00007 -0.00006 -0.00007 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00014 0.00010 0.00007 0.00042 0.00038 0.00034 0.00006 -0.00020 -0.00019 -0.00045 0.00096 0.00102 0.00090 0.00121 0.00127 0.00115 -0.00036 -0.00031 -0.00049 -0.00030 -0.00025 -0.00043 -0.00019 -0.00025 -0.00031 -0.00036 -0.00014 -0.00020 -0.00013 -0.00016 -0.00009 -0.00011 -0.00014 -0.00007 -0.00017 -0.00019 -0.00013 0.00005 0.00009 0.00011 0.00015 -0.00003 -0.00006 -0.00008 -0.00012 0.00015 0.00026 0.00011 0.00022 -0.00015 -0.00008 -0.00011 -0.00004 -0.00022 -0.00033 0.00006 -0.00005 0.00001 -0.00001 0.00004 0.00002 0.00008 0.00000 0.00001 -0.00007 0.00000 0.00007 0.00002 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00012 -0.00010 0.00000 -0.00005 -0.00014 0.00022 0.00006 -0.00053 0.00003 -0.00001 -0.00002 0.00005 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 -0.00003 0.00017 0.00002 -0.00006 0.00003 -0.00005 -0.00002 -0.00015 0.00008 -0.00012 0.00028 -0.00011 0.00008 0.00003 0.00019 -0.00013 -0.00013 0.00014 0.00017 -0.00025 -0.00003 0.00000 0.00002 -0.00003 0.00005 -0.00002 0.00002 -0.00006 0.00004 -0.00004 0.00000 0.00005 0.00006 0.00002 0.00009 -0.00019 -0.00004 0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00073 0.00068 0.00045 0.00093 0.00088 0.00064 -0.00030 -0.00041 -0.00047 -0.00059 0.00179 0.00197 0.00184 0.00195 0.00213 0.00200 0.00028 0.00048 0.00003 0.00014 0.00033 -0.00011 -0.00070 -0.00069 -0.00071 -0.00070 -0.00040 -0.00038 -0.00018 -0.00022 -0.00011 -0.00016 -0.00020 -0.00009 -0.00021 -0.00025 -0.00014 0.00024 0.00019 0.00023 0.00017 -0.00013 -0.00016 -0.00011 -0.00015 0.00024 0.00031 0.00030 0.00037 -0.00012 -0.00009 -0.00018 -0.00016 -0.00022 -0.00029 -0.00010 -0.00017 0.00000 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00006 0.00009 0.00007 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.45292 2.43771 2.77326 2.63360 2.77815 2.82735 2.88377 3.02499 2.10107 2.70246 2.66794 2.08130 2.07868 2.75000 2.69163 2.59873 2.06672 2.06388 2.66847 2.07587 2.09449 2.08341 2.09069 2.65955 2.07196 2.67796 2.06929 2.07068 2.10353 2.04990 2.10520 2.18252 2.03270 2.06707 1.96537 1.96356 1.88657 1.95558 1.90510 1.77608 2.09909 2.08836 2.09510 1.96776 1.86359 1.88308 1.91392 1.89345 1.94249 2.07527 2.06901 2.13781 2.14730 2.00881 2.12687 2.08807 2.10349 2.09021 2.10907 2.08984 2.08426 1.95168 1.91326 1.91827 1.89283 1.90392 1.88241 2.11120 2.07526 2.09669 2.08447 2.09836 2.10035 2.09698 2.09335 2.09283 0.45077 -1.77940 2.55669 -2.92563 1.12739 -0.81970 -0.25711 2.90594 3.12675 0.00661 -1.30368 2.87967 0.81356 1.60287 -0.49696 -2.56307 -1.45332 0.64963 2.73935 1.64505 -2.53519 -0.44547 -0.38455 2.79542 1.84981 -1.25340 -2.47982 0.70015 0.97850 -1.09536 3.06302 -1.25683 2.95250 0.82769 2.99337 0.91951 -1.20529 0.12157 -3.06907 -3.05855 0.03399 3.07575 -0.05971 -0.02755 3.12017 0.10813 -3.09072 -2.98238 0.10196 -0.01470 3.13521 3.07598 -0.05729 -0.04628 -3.13106 3.07243 -0.01234 0.00106 -3.13629 3.13653 -0.00082 -0.01150 3.13821 3.12167 -0.01181 0.01848 -3.13121 -3.12736 0.00613</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">0.000084 0.000015 0.005014 0.000849</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">-9.519749e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 4 5 9 12 7 6 7 16 8 11 17 18 10 13 10 19 20 14 21 22 23 24 15 25 15 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2981 1.29 1.4675 1.3937 1.4702 1.4961 1.526 1.601 1.1118 1.4301 1.4118 1.1013 1.1 1.4552 1.4243 1.3752 1.0937 1.0922 1.4121 1.0985 1.1083 1.1025 1.1063 1.4074 1.0964 1.4171 1.095 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 9 1 1 2 3 3 3 6 6 7 5 5 8 4 4 4 5 5 17 6 6 10 3 3 10 8 8 9 6 6 14 3 3 3 22 22 23 8 8 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">9 12 12 2 7 7 6 7 16 7 16 16 8 11 11 5 17 18 17 18 18 10 13 13 10 19 19 9 20 20 14 21 21 22 23 24 23 24 24 15 25 25 15 26 26 14 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">120.5296 117.4523 120.6091 125.0478 116.4681 118.433 112.6101 112.5046 108.1015 112.0419 109.161 101.7459 120.2752 119.65 120.0383 112.7338 106.7835 107.9002 109.6514 108.4765 111.3111 118.9056 118.5455 122.4862 123.033 115.0934 121.8617 119.6362 120.5246 119.758 120.843 119.7394 119.4166 111.8191 109.6204 109.9036 108.4619 109.0891 107.8516 120.9649 118.9016 120.1318 119.4306 120.2269 120.342 120.1471 119.9404 119.9109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">9 9 9 12 12 12 5 5 12 12 5 5 5 9 9 9 1 1 1 2 2 2 3 3 7 7 16 16 3 3 3 6 6 6 16 16 16 5 5 11 11 5 5 8 8 6 6 13 13 6 6 10 10 3 3 19 19 6 6 21 21 8 8 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 5 5 5 5 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 7 16 6 7 16 10 19 10 19 22 23 24 22 23 24 5 17 18 5 17 18 8 11 8 11 8 11 4 17 18 4 17 18 4 17 18 10 13 10 13 14 21 14 21 9 20 9 20 15 25 15 25 8 20 8 20 15 26 15 26 14 27 14 27 13 27 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">25.785 -101.9915 146.4621 -167.6794 64.544 -47.0024 -14.7146 166.5216 179.1764 0.4126 -74.7982 164.8799 46.5078 91.7261 -28.5959 -146.9679 -83.2849 37.1939 156.9512 94.2466 -145.2746 -25.5172 -21.9929 160.2054 106.0271 -71.7746 -142.0604 40.1379 56.0738 -62.7466 175.5043 -72.0022 169.1774 47.4283 171.5192 52.6987 -69.0504 6.9518 -175.8555 -175.2551 1.9376 176.2347 -3.4117 -1.5723 178.7813 6.1818 -177.1032 -170.8947 5.8204 -0.8354 179.64 176.251 -3.2735 -2.639 -179.3795 176.0428 -0.6977 0.0607 -179.6954 179.7083 -0.0479 -0.6591 179.8071 178.8597 -0.6741 1.0559 -179.4102 -179.1882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.650447"
                                 y3="-1.058367"
                                 z3="-1.070406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.786894"
                                 y3="-2.133474"
                                 z3="-1.300529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.488701"
                                 y3="1.21731"
                                 z3="0.700729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.602296"
                                 y3="-1.518678"
                                 z3="-0.647058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.695803"
                                 y3="0.052815"
                                 z3="1.17162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.731061"
                                 y3="0.093177"
                                 z3="0.665178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.330483"
                                 y3="-1.338478"
                                 z3="0.824184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.06074"
                                 y3="0.83307"
                                 z3="-0.489946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.196713"
                                 y3="1.755805"
                                 z3="-0.574175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.024355"
                                 y3="1.618001"
                                 z3="-1.142385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.723628"
                                 y3="-0.633611"
                                 z3="1.338644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.925282"
                                 y3="1.197979"
                                 z3="1.081755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.386538"
                                 y3="0.816773"
                                 z3="-0.966213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.034045"
                                 y3="-0.63713"
                                 z3="0.862506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.361766"
                                 y3="0.084682"
                                 z3="-0.294578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.695114"
                                 y3="0.113181"
                                 z3="2.298332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.282249"
                                 y3="-1.468543"
                                 z3="1.380986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.63524"
                                 y3="-2.141037"
                                 z3="1.161526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.982303"
                                 y3="2.368382"
                                 z3="-1.029068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.267212"
                                 y3="2.106205"
                                 z3="-2.081466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.476894"
                                 y3="-1.195417"
                                 z3="2.237555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.52604"
                                 y3="0.501035"
                                 z3="0.466813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.347889"
                                 y3="2.21124"
                                 z3="0.966744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.032692"
                                 y3="0.924145"
                                 z3="2.14283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.642683"
                                 y3="1.379698"
                                 z3="-1.861805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.803297"
                                 y3="-1.200352"
                                 z3="1.385934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.385528"
                                 y3="0.071892"
                                 z3="-0.666805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/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">1.0077091 0.5121802 0.4613454</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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                            size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.13258 0.85896 0.97912 0.91342 0.96839 1.06898 1.31729 0.22324 0.33450 0.40559 1.13261 0.85892 0.98368 0.90896 1.09438 1.00750 1.24661 0.28974 0.30043 0.34783 1.15925 0.83104 0.82245 0.73683 0.95574 1.05925 1.03447 0.10305 0.25011 0.15867 1.15954 0.83066 0.91279 0.50441 0.96867 0.97946 1.02857 0.07705 0.21309 0.16003 1.17438 0.81398 0.72742 0.66078 0.87363 0.78873 0.92470 0.09303 0.03505 0.23309 1.17428 0.81380 0.74871 0.40663 0.88551 0.85469 0.88187 -0.09978 0.06485 -0.10673 1.17436 0.81405 0.74206 0.65050 0.96436 0.92169 0.74312 0.19330 0.13712 0.05821 1.17433 0.81381 0.75580 0.43480 0.92506 0.82675 0.86845 -0.10507 0.06241 -0.10484 1.17441 0.81411 0.76239 0.46066 0.95708 0.82744 0.80262 0.10195 0.21626 0.04449 1.17422 0.81407 0.73781 0.53916 0.89587 0.86280 0.91348 0.06538 0.22752 0.19406 1.17433 0.81401 0.75130 0.53068 0.92389 0.82980 0.88585 0.05538 0.21988 0.22489 1.17425 0.81433 0.73296 0.71668 0.78347 0.96373 0.94404 0.09356 0.22505 0.20348 1.17434 0.81399 0.75233 0.54274 0.91375 0.83131 0.88781 0.08799 0.21924 0.20654 1.17436 0.81414 0.75347 0.51161 0.92359 0.82794 0.87662 0.07932 0.19672 0.10018 1.17438 0.81412 0.75540 0.52219 0.93707 0.81432 0.87041 0.14396 0.13895 0.06258 0.50685 0.23503 0.50853 0.24735 0.50351 0.23442 0.51497 0.25261 0.51690 0.24676 0.52144 0.24750 0.50738 0.22651 0.51222 0.25378 0.51466 0.26291 0.51922 0.24227 0.51980 0.24986 0.51931 0.25077</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6468 0.7226 3.5803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7094</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.8061 -89.1515 -85.5143</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.4148 -8.4337 -11.4263</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.3512 -3.9942 -0.3570 -4.4148 -8.4337 -11.4263</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.9449 -9.7669 -2.5120 -7.4036 4.6079 8.3977 9.8449 3.1560 -0.1374 -1.3204</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2041.7102 -871.1588 -598.1226 -68.7215 -58.3610 -10.4373 -23.4126 -15.5270 -19.7948 -479.5932 -455.9115 -241.1374 -32.6895 0.4362 -8.3595</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.735078"
                                 y3="-1.168345"
                                 z3="-1.144496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.723641"
                                 y3="-2.25226"
                                 z3="-1.372015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.557861"
                                 y3="1.101378"
                                 z3="0.583644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.6267"
                                 y3="-1.652274"
                                 z3="-0.672953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.735458"
                                 y3="-0.000638"
                                 z3="1.096381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.718455"
                                 y3="0.091801"
                                 z3="0.642241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.371951"
                                 y3="-1.436413"
                                 z3="0.785362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.063241"
                                 y3="0.845559"
                                 z3="-0.523141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.205695"
                                 y3="1.759339"
                                 z3="-0.593379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.03488"
                                 y3="1.64252"
                                 z3="-1.175116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.717689"
                                 y3="-0.60921"
                                 z3="1.351717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.894706"
                                 y3="1.278765"
                                 z3="1.169203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.417198"
                                 y3="0.834076"
                                 z3="-0.96522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.058216"
                                 y3="-0.605582"
                                 z3="0.907926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.401719"
                                 y3="0.112952"
                                 z3="-0.264226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.773323"
                                 y3="0.027909"
                                 z3="2.207193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.34384"
                                 y3="-1.528993"
                                 z3="1.295093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.667691"
                                 y3="-2.210652"
                                 z3="1.123778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.984405"
                                 y3="2.399312"
                                 z3="-1.01781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.25686"
                                 y3="2.190756"
                                 z3="-2.093251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.450787"
                                 y3="-1.170233"
                                 z3="2.257668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.608178"
                                 y3="0.511841"
                                 z3="0.806965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.286687"
                                 y3="2.274058"
                                 z3="0.902288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.833058"
                                 y3="1.22322"
                                 z3="2.272428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.686856"
                                 y3="1.405135"
                                 z3="-1.861523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.824233"
                                 y3="-1.156877"
                                 z3="1.463231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.437739"
                                 y3="0.113156"
                                 z3="-0.621086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.296196 0.000000 3.086089 3.970820 0.000000 1.298091 1.290033 3.027602 0.000000 3.222351 3.341096 1.467544 2.579293 0.000000 4.087455 3.410497 2.490842 3.204884 1.525992 0.000000 2.377882 2.395869 2.552574 1.496053 1.601032 2.593399 0.000000 4.343860 3.675598 2.856676 3.673880 2.564025 1.430085 3.584652 0.000000 3.348743 4.114800 1.393670 3.438412 2.484740 2.830157 3.484451 2.447039 0.000000 3.946463 3.972837 2.433700 3.724068 2.907420 2.484913 3.911837 1.455248 1.375169 0.000000 5.135255 4.009790 3.774292 4.046258 2.540372 1.411822 3.248214 2.461655 4.235516 3.779818 0.000000 3.371503 4.862042 1.470204 3.686783 2.510881 3.839466 3.136607 4.326320 2.488052 3.769698 4.987178 0.000000 5.530621 4.422196 4.274520 4.756097 3.858262 2.453697 4.751558 1.424347 3.757623 2.524495 2.817904 5.741936 0.000000 6.171823 4.712974 4.932245 5.054026 3.846224 2.455894 4.509067 2.851962 5.101736 4.305066 1.412082 6.249505 2.447897 0.000000 6.330630 4.882624 5.127701 5.344911 4.356650 2.832320 5.127386 2.464189 4.903795 3.808531 2.443102 6.561921 1.407372 1.417119 0.000000 4.063659 4.244098 2.098511 3.441876 1.111824 2.162997 2.127017 3.390611 3.320843 3.834081 2.709779 2.672513 4.570944 4.095131 4.852435 0.000000 2.496944 3.203377 2.835978 2.098260 2.227610 3.525740 1.101348 4.533506 3.959145 4.671053 4.164760 2.864054 5.775863 5.494069 6.175671 2.392153 0.000000 3.241228 2.496767 3.471842 2.111807 2.211222 2.730305 1.099979 3.879290 4.358773 4.541525 2.882118 4.139769 4.811530 4.062662 4.887309 2.489197 1.817549 0.000000 3.647977 4.832402 2.105048 4.081939 3.433575 3.922478 4.282442 3.456443 1.093662 2.162173 5.326478 2.620554 4.671920 6.177854 5.899633 4.182214 4.572778 5.250896 0.000000 4.597324 4.606730 3.412583 4.509315 3.995079 3.478735 4.908746 2.219246 2.138879 1.092158 4.673504 4.626846 2.789282 4.967310 4.189599 4.922702 5.664013 5.529599 2.494662 0.000000 5.394088 4.367324 4.124868 4.276894 2.737920 2.176843 3.194743 3.456372 4.875219 4.658367 1.098513 5.105453 3.916403 2.173583 3.436954 2.526808 3.931215 2.618420 5.938936 5.626029 0.000000 2.719104 4.550688 2.145046 3.286306 2.932390 4.350094 2.965952 4.868542 3.047808 4.298714 5.469768 1.108346 6.288849 6.760150 7.102480 3.198630 2.449862 4.019801 3.086905 5.115517 5.525128 0.000000 4.042739 5.677079 2.113185 4.544560 3.423549 4.568483 4.177018 4.795241 2.613902 3.968282 5.793014 1.102498 6.172150 6.967794 7.125021 3.614549 3.937824 5.198156 2.323447 4.640789 6.011976 1.793837 0.000000 4.171876 5.459906 2.119661 4.289410 2.698303 4.068275 3.379327 4.810300 3.338949 4.504047 4.991474 1.106341 6.180533 6.317713 6.822006 2.382338 2.961283 4.218968 3.595702 5.435335 4.907155 1.804010 1.785307 0.000000 6.044361 5.024704 4.908028 5.419152 4.736837 3.445037 5.617322 2.177273 4.109210 2.749633 3.914304 6.352567 1.096440 3.442490 2.175344 5.515799 6.624291 5.765320 4.849838 2.564329 5.012795 6.895379 6.639044 6.898703 0.000000 7.058677 5.470068 5.902570 5.875488 4.718289 3.446604 5.247664 3.946960 6.167182 5.399694 2.179427 7.152827 3.441078 1.095021 2.185198 4.805696 6.181575 4.626343 7.248608 6.048252 2.502909 7.645654 7.915249 7.116122 4.348737 0.000000 7.305169 5.727035 6.194770 6.316395 5.452028 3.928043 6.175091 3.454452 5.878693 4.693726 3.436922 7.637311 2.172726 2.181180 1.095757 5.929721 7.235897 5.874525 6.828458 4.895246 4.342372 8.181384 8.164369 7.903743 2.504692 2.516694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9568497 0.5005728 0.4449966</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= 171 172 172 172 172 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6197 LenP2D= 21385.</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= 174 RedAO= T EigKep= 6.34D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 172 172 MxSgAt= 27 MxSgA2= 27.</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">-684.975779402016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.792837553997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.182941848019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.576387608218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.216449945779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.178912301303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.602524693085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.211100654682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032188353380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.300531155522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089430500839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.320236385689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019705230168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.319722426096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000513959593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.320926630201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001204204106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323553980198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002627349997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323574844295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020864097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323579819294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004974999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323581301077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001481783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323612974640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031673563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613164243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613062336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000101907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613216421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613282050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613285027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613285048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613285079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.323613285088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-685.323613285</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.828534371508e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.615143719028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.238630140083e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   402653184 MDV=   286633740</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633740 LenY=   286603023</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=  15225 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">-2.54487764e-01 2.84280421e-01 1.40861074e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.084224421 0.039056303 -0.033960057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072116250 -0.050773483 -0.054741199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013406816 -0.008262876 -0.010639062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009529785 0.004925128 0.078219503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002132616 0.009265113 0.008818155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001261915 0.002908310 0.008837023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090465 -0.008971087 0.024974296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007789452 0.006403386 -0.005554877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008805755 0.004686690 0.014068672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013795807 -0.002495708 -0.009675324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005596756 0.000438494 0.002273122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274825 0.006822319 0.002784716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000660835 0.001945628 -0.004167189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010135271 -0.005676870 0.003561515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010587390 -0.000947239 -0.003130227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000593024 -0.005020690 -0.010475500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000844840 0.001511516 -0.007407913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003063121 0.006089884 -0.006327833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436217 -0.001206587 0.001964634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001760545 0.002941748 -0.004577221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001875129 -0.003024414 0.005504833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001647499 -0.000949956 0.000054133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001021136 0.000697480 -0.000206235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001267973 -0.000694169 0.002774985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000691781 0.003072616 -0.004182435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745325 -0.002727446 0.002602428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004193686 -0.000014090 -0.001392943</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084224421</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019136090</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344463310546</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472048369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008737823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344471313848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000734521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472059711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000745863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472130370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472132926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472133583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472133648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344472133646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-685.344472134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.821024487317e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.583876642297e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.223581385481e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   402653184 MDV=   286633740</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633740 LenY=   286603023</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.789509 -18.787971 -14.192681 -14.043459 -9.979332 -9.961897 -9.942189 -9.941244 -9.919620 -9.917945 -9.909736 -9.905828 -9.904774 -9.902631 -9.890668 -1.093201 -0.940294 -0.891696 -0.784878 -0.757958 -0.719804 -0.697837 -0.670111 -0.650817 -0.601563 -0.570792 -0.554229 -0.535891 -0.485327 -0.480092 -0.476299 -0.462656 -0.451481 -0.442201 -0.420160 -0.415818 -0.406104 -0.395676 -0.388162 -0.380256 -0.370558 -0.361375 -0.358499 -0.345834 -0.326986 -0.304929 -0.299087 -0.291456 -0.257825 -0.242604 -0.235937 -0.226895 -0.223248 -0.162370 -0.115608 -0.053998 -0.041463 0.021634 0.054682 0.063254 0.074766 0.086334 0.092977 0.098242 0.109502 0.114637 0.121567 0.130484 0.132238 0.135173 0.138319 0.146370 0.155540 0.173844 0.179462 0.193373 0.203389 0.206918 0.224568 0.232042 0.242369 0.245415 0.257522 0.271895 0.276859 0.278330 0.288042 0.302614 0.307121 0.317305 0.324392 0.328411 0.346535 0.352978 0.358730 0.366359 0.368381 0.378410 0.380053 0.383721 0.392850 0.412600 0.424036 0.424181 0.434091 0.444637 0.455546 0.478333 0.492527 0.495817 0.509995 0.529302 0.536405 0.568247 0.581574 0.589119 0.606066 0.617902 0.624461 0.638934 0.664921 0.676879 0.700603 0.730230 0.738801 0.748744 0.755960 0.776267 0.785959 0.821574 0.831490 0.875060 0.891535 0.896731 0.923539 0.950642 0.967168 0.981856 0.986639 1.017040 1.041777 1.055706 1.057088 1.081192 1.094148 1.121333 1.151735 1.168574 1.187133 1.197686 1.235703 1.269109 1.291057 1.327772 1.400488 1.463198 1.505594 1.650286 1.714621 22.305583 22.482818 22.525301 22.547181 22.567544 22.584467 22.637274 22.677115 22.710713 22.733775 22.787446 31.264889 31.500819 41.466321 41.539818</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">29.117070 29.117265 22.048316 22.047225 15.958866 15.955313 15.956137 15.957303 15.953507 15.954038 15.954501 15.955829 15.956004 15.954582 15.953890 2.495707 2.820669 1.807364 1.527150 1.685710 1.561409 1.724647 1.644548 1.626590 1.673273 1.582134 1.590034 1.803068 1.530858 1.450409 1.441822 1.445576 1.734658 1.951271 1.365597 1.300938 1.505881 1.421846 1.368995 1.265957 1.329604 1.354396 1.307823 1.353629 1.018975 1.475546 1.398779 1.263187 2.345097 2.222773 1.444585 2.351883 1.475005 1.543984 2.719348 1.494538 1.394736 1.518794 2.300400 1.413426 1.327952 1.451262 1.916190 1.331997 1.395952 1.263169 1.505003 1.455933 1.453712 1.288014 1.257966 1.209891 1.600257 1.624572 1.587953 1.282237 1.445069 1.861254 1.474737 1.476042 1.280131 1.591280 1.910132 1.687290 1.593758 1.760871 1.402185 1.983350 1.819292 1.849144 1.633049 2.122299 1.858448 1.798416 1.640870 1.781736 1.758595 1.829957 2.043066 1.517070 1.473354 2.107114 2.235207 1.824625 1.791915 2.320379 1.918100 1.849740 1.924444 2.595144 2.131583 2.275884 2.352576 1.954843 1.949570 2.372137 2.496671 2.362771 2.781075 2.835342 2.071643 2.432238 2.097856 2.449341 2.399741 2.463611 2.317941 2.295484 2.439260 2.517570 2.490137 2.791908 2.878070 2.908297 2.915434 2.887053 2.905187 2.968742 2.838149 2.962811 2.949821 2.810608 2.821346 2.688047 2.766086 2.773586 2.688345 2.664116 2.636632 2.707950 3.253337 2.877984 3.072955 2.966640 3.245073 3.016291 3.859982 4.730119 5.238144 57.408990 57.400807 57.404184 57.392979 57.401566 57.403644 57.400579 57.403759 57.400410 57.393767 57.383084 80.073437 80.072087 105.850369 105.840734</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.821024487317D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2320.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 23:14:28 2018</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.202067 -0.170645 -0.110860 0.165730 -0.324786 0.376190 -0.398773 0.348491 -0.161422 -0.424369 -0.410028 -0.651542 -0.430025 -0.257948 -0.233374 0.258115 0.244116 0.262073 0.232414 0.236340 0.231059 0.266117 0.233998 0.222430 0.238511 0.230341 0.229917</array>
                     </list>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.235125 -0.206624 -0.113036 0.156583 -0.279719 0.367280 -0.371528 0.357450 -0.168871 -0.407663 -0.405202 -0.621540 -0.421493 -0.256654 -0.229548 0.248488 0.243439 0.259754 0.232186 0.233999 0.223461 0.256995 0.230039 0.220837 0.232716 0.227020 0.226757</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.36603519e-01 7.03311697e-01 1.72819378e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6014 1.7876 4.3926</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7804</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.0531 -88.8732 -85.9821</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.2775 -9.9031 -11.7884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2497 -3.5704 -0.6793 -6.2775 -9.9031 -11.7884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">41.6374 2.5605 4.8609 -8.5840 11.3874 13.9497 10.6743 8.4982 4.6971 -1.4894</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2075.9863 -926.6382 -617.0467 -96.0376 -72.7759 -37.0659 -35.8370 -25.9327 -28.8669 -496.5496 -467.6883 -252.4489 -39.0658 -8.3011 -20.0277</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">-685.3444721</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.667E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.043E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.1595603,-2.6545015,-0.5050588,-4.6671323,-7.3627203,-8.7643774</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2366035 0.7033117 1.7281938</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="-2.73507771"
                        y3="-1.16834537"
                        z3="-1.14449578">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000070898 -0.000009992 0.000029476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000062734 0.000048719 0.000040197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041059 0.000004494 -0.000007152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000036265 -0.000053347 -0.000069584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000042398 -0.000075439 -0.000032076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021606 -0.000013475 0.000021458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000058295 0.000140639 -0.000007479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012495 0.000009585 -0.000020897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031445 -0.000021022 0.000062863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025881 0.000002421 0.000005552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000008349 -0.000004544 0.000007120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000083063 0.000013163 -0.000010550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000671 0.000000696 -0.000012920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008464 -0.000004536 -0.000017850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005857 -0.000005775 0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009269 0.000017545 0.000005661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008394 -0.000009456 0.000015554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000018719 -0.000016882 0.000005413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007336 0.000002147 -0.000004828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000152 -0.000011257 -0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001303 0.000003570 -0.000005156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009481 0.000004007 0.000015661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005642 0.000003225 0.000002738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000909 0.000002652 0.000005477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000605 -0.000010420 -0.000004914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000805 -0.000004866 -0.000007420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001994 -0.000011851 -0.000011668</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.72364096"
                        y3="-2.25226014"
                        z3="-1.37201495"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.5578615"
                        y3="1.10137801"
                        z3="0.58364366"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.62669952"
                        y3="-1.65227359"
                        z3="-0.67295304"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73545838"
                        y3="-0.00063806"
                        z3="1.09638105"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.71845496"
                        y3="0.09180146"
                        z3="0.64224107"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37195081"
                        y3="-1.43641251"
                        z3="0.78536153"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06324138"
                        y3="0.84555874"
                        z3="-0.52314107"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20569486"
                        y3="1.75933942"
                        z3="-0.5933786"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03487985"
                        y3="1.64252001"
                        z3="-1.17511629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71768895"
                        y3="-0.60921039"
                        z3="1.35171669"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.89470574"
                        y3="1.27876474"
                        z3="1.16920344"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.41719756"
                        y3="0.83407636"
                        z3="-0.9652202"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.05821618"
                        y3="-0.60558168"
                        z3="0.90792624"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4017195"
                        y3="0.11295168"
                        z3="-0.26422634"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.77332277"
                        y3="0.02790945"
                        z3="2.20719306"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.34384016"
                        y3="-1.52899284"
                        z3="1.29509319"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.66769061"
                        y3="-2.21065163"
                        z3="1.1237783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.98440547"
                        y3="2.39931219"
                        z3="-1.01781007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.25685989"
                        y3="2.19075626"
                        z3="-2.09325071"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.45078682"
                        y3="-1.17023336"
                        z3="2.25766776"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60817754"
                        y3="0.51184141"
                        z3="0.8069646"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.2866874"
                        y3="2.27405823"
                        z3="0.90228844"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.83305846"
                        y3="1.22322021"
                        z3="2.27242781"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.68685625"
                        y3="1.4051347"
                        z3="-1.86152261"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.82423299"
                        y3="-1.1568768"
                        z3="1.46323054"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.43773855"
                        y3="0.11315648"
                        z3="-0.62108572"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264817</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Mar-2018</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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12N2O2)]</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="-2.73508"
                        y3="-1.16834"
                        z3="-1.1445"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.72364"
                        y3="-2.25226"
                        z3="-1.37202"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.55786"
                        y3="1.10138"
                        z3="0.58364"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6267"
                        y3="-1.65227"
                        z3="-0.67295"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73546"
                        y3="-0.00064"
                        z3="1.09638"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.71846"
                        y3="0.0918"
                        z3="0.64224"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37195"
                        y3="-1.43641"
                        z3="0.78536"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.06324"
                        y3="0.84556"
                        z3="-0.52314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.20569"
                        y3="1.75934"
                        z3="-0.59338"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.03488"
                        y3="1.64252"
                        z3="-1.17512"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.71769"
                        y3="-0.60921"
                        z3="1.35172"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.89471"
                        y3="1.27877"
                        z3="1.1692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.4172"
                        y3="0.83408"
                        z3="-0.96522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.05822"
                        y3="-0.60558"
                        z3="0.90793"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.40172"
                        y3="0.11295"
                        z3="-0.26423"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.77332"
                        y3="0.02791"
                        z3="2.20719"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.34384"
                        y3="-1.52899"
                        z3="1.29509"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.66769"
                        y3="-2.21065"
                        z3="1.12378"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.98441"
                        y3="2.39931"
                        z3="-1.01781"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.25686"
                        y3="2.19076"
                        z3="-2.09325"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.45079"
                        y3="-1.17023"
                        z3="2.25767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60818"
                        y3="0.51184"
                        z3="0.80697"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.28669"
                        y3="2.27406"
                        z3="0.90229"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.83306"
                        y3="1.22322"
                        z3="2.27243"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.68686"
                        y3="1.40514"
                        z3="-1.86152"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.82423"
                        y3="-1.15688"
                        z3="1.46323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.43774"
                        y3="0.11316"
                        z3="-0.62109"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21048.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=000264817-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=3GB</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">000264817</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000266 0.000070 0.011060 0.003811</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.503810e-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">992.8483191518</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-2.735078"
                                 y3="-1.168345"
                                 z3="-1.144496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.723641"
                                 y3="-2.25226"
                                 z3="-1.372015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.557861"
                                 y3="1.101378"
                                 z3="0.583644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.6267"
                                 y3="-1.652274"
                                 z3="-0.672953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.735458"
                                 y3="-0.000638"
                                 z3="1.096381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.718455"
                                 y3="0.091801"
                                 z3="0.642241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.371951"
                                 y3="-1.436413"
                                 z3="0.785362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.063241"
                                 y3="0.845559"
                                 z3="-0.523141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.205695"
                                 y3="1.759339"
                                 z3="-0.593379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.03488"
                                 y3="1.64252"
                                 z3="-1.175116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.717689"
                                 y3="-0.60921"
                                 z3="1.351717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.894706"
                                 y3="1.278765"
                                 z3="1.169203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.417198"
                                 y3="0.834076"
                                 z3="-0.96522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.058216"
                                 y3="-0.605582"
                                 z3="0.907926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.401719"
                                 y3="0.112952"
                                 z3="-0.264226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.773323"
                                 y3="0.027909"
                                 z3="2.207193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.34384"
                                 y3="-1.528993"
                                 z3="1.295093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.667691"
                                 y3="-2.210652"
                                 z3="1.123778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.984405"
                                 y3="2.399312"
                                 z3="-1.01781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.25686"
                                 y3="2.190756"
                                 z3="-2.093251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.450787"
                                 y3="-1.170233"
                                 z3="2.257668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.608178"
                                 y3="0.511841"
                                 z3="0.806965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.286687"
                                 y3="2.274058"
                                 z3="0.902288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.833058"
                                 y3="1.22322"
                                 z3="2.272428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.686856"
                                 y3="1.405135"
                                 z3="-1.861523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.824233"
                                 y3="-1.156877"
                                 z3="1.463231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.437739"
                                 y3="0.113156"
                                 z3="-0.621086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 2.296196 0.000000 3.086090 3.970820 0.000000 1.298092 1.290034 3.027602 0.000000 3.222352 3.341096 1.467544 2.579294 0.000000 4.087455 3.410497 2.490842 3.204885 1.525992 0.000000 2.377883 2.395869 2.552574 1.496053 1.601033 2.593399 0.000000 4.343860 3.675597 2.856675 3.673880 2.564024 1.430085 3.584653 0.000000 3.348742 4.114800 1.393670 3.438412 2.484740 2.830158 3.484451 2.447039 0.000000 3.946463 3.972837 2.433700 3.724068 2.907419 2.484913 3.911838 1.455247 1.375169 0.000000 5.135255 4.009791 3.774291 4.046259 2.540371 1.411822 3.248215 2.461655 4.235516 3.779817 0.000000 3.371503 4.862042 1.470204 3.686783 2.510882 3.839467 3.136608 4.326319 2.488052 3.769698 4.987178 0.000000 5.530622 4.422196 4.274520 4.756098 3.858262 2.453697 4.751558 1.424347 3.757623 2.524495 2.817904 5.741936 0.000000 6.171823 4.712974 4.932245 5.054026 3.846223 2.455894 4.509067 2.851962 5.101735 4.305065 1.412082 6.249505 2.447896 0.000000 6.330630 4.882624 5.127700 5.344911 4.356649 2.832320 5.127386 2.464189 4.903794 3.808530 2.443102 6.561921 1.407371 1.417119 0.000000 4.063659 4.244098 2.098511 3.441876 1.111824 2.162998 2.127016 3.390611 3.320843 3.834081 2.709779 2.672514 4.570945 4.095131 4.852434 0.000000 2.496944 3.203377 2.835979 2.098260 2.227610 3.525740 1.101347 4.533506 3.959145 4.671053 4.164760 2.864054 5.775863 5.494069 6.175671 2.392153 0.000000 3.241228 2.496767 3.471842 2.111806 2.211222 2.730306 1.099979 3.879290 4.358773 4.541526 2.882119 4.139769 4.811530 4.062662 4.887309 2.489197 1.817549 0.000000 3.647977 4.832402 2.105048 4.081939 3.433574 3.922477 4.282443 3.456442 1.093662 2.162173 5.326478 2.620553 4.671920 6.177853 5.899632 4.182214 4.572777 5.250895 0.000000 4.597324 4.606729 3.412583 4.509315 3.995079 3.478735 4.908747 2.219246 2.138879 1.092158 4.673504 4.626846 2.789282 4.967310 4.189599 4.922703 5.664013 5.529599 2.494662 0.000000 5.394088 4.367324 4.124868 4.276895 2.737920 2.176843 3.194744 3.456372 4.875219 4.658366 1.098513 5.105454 3.916403 2.173583 3.436953 2.526808 3.931215 2.618421 5.938935 5.626029 0.000000 2.719104 4.550688 2.145047 3.286306 2.932391 4.350094 2.965952 4.868542 3.047809 4.298715 5.469769 1.108346 6.288850 6.760151 7.102480 3.198630 2.449862 4.019801 3.086906 5.115518 5.525128 0.000000 4.042739 5.677078 2.113185 4.544560 3.423548 4.568483 4.177018 4.795240 2.613902 3.968281 5.793013 1.102498 6.172150 6.967794 7.125020 3.614549 3.937823 5.198156 2.323446 4.640789 6.011976 1.793837 0.000000 4.171876 5.459905 2.119661 4.289410 2.698303 4.068275 3.379326 4.810299 3.338949 4.504047 4.991473 1.106341 6.180533 6.317713 6.822005 2.382338 2.961283 4.218968 3.595702 5.435336 4.907154 1.804010 1.785308 0.000000 6.044361 5.024704 4.908027 5.419152 4.736837 3.445037 5.617322 2.177273 4.109210 2.749633 3.914305 6.352567 1.096441 3.442490 2.175345 5.515799 6.624291 5.765321 4.849837 2.564328 5.012796 6.895379 6.639043 6.898702 0.000000 7.058678 5.470068 5.902569 5.875489 4.718289 3.446604 5.247664 3.946961 6.167182 5.399694 2.179427 7.152828 3.441078 1.095021 2.185198 4.805696 6.181575 4.626343 7.248608 6.048253 2.502909 7.645655 7.915248 7.116121 4.348738 0.000000 7.305170 5.727035 6.194770 6.316396 5.452028 3.928043 6.175092 3.454453 5.878693 4.693727 3.436923 7.637312 2.172726 2.181180 1.095758 5.929721 7.235897 5.874525 6.828458 4.895247 4.342372 8.181385 8.164369 7.903743 2.504693 2.516694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12N2O2</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="2.644033"
                                 y3="1.084153"
                                 z3="-1.074646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.681205"
                                 y3="2.26216"
                                 z3="-1.253868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.360857"
                                 y3="-1.222825"
                                 z3="0.523874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.553428"
                                 y3="1.588441"
                                 z3="-0.583408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.581436"
                                 y3="-0.116073"
                                 z3="1.090695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.871766"
                                 y3="-0.123078"
                                 z3="0.625072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.279433"
                                 y3="1.30621"
                                 z3="0.860008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.239286"
                                 y3="-0.798636"
                                 z3="-0.580621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.99004"
                                 y3="-1.801877"
                                 z3="-0.68836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.240377"
                                 y3="-1.602279"
                                 z3="-1.269157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.845987"
                                 y3="0.580554"
                                 z3="1.366042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.684907"
                                 y3="-1.487099"
                                 z3="1.105727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.588377"
                                 y3="-0.706797"
                                 z3="-1.028152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.182277"
                                 y3="0.656843"
                                 z3="0.91606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.546999"
                                 y3="0.016735"
                                 z3="-0.294503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.610097"
                                 y3="-0.205228"
                                 z3="2.198568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.250649"
                                 y3="1.330645"
                                 z3="1.378763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.605641"
                                 y3="2.090249"
                                 z3="1.235827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.74443"
                                 y3="-2.450511"
                                 z3="-1.142526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.478411"
                                 y3="-2.091096"
                                 z3="-2.216367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.56245"
                                 y3="1.080891"
                                 z3="2.301992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.432306"
                                 y3="-0.732638"
                                 z3="0.78853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.036973"
                                 y3="-2.48237"
                                 z3="0.787946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.617703"
                                 y3="-1.487772"
                                 z3="2.210025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.875155"
                                 y3="-1.217544"
                                 z3="-1.955017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.928622"
                                 y3="1.209509"
                                 z3="1.496236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.579537"
                                 y3="0.079026"
                                 z3="-0.655989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9568497 0.5005728 0.4449966</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= 6555 NPrTT= 33762 LenC2= 6197 LenP2D= 21385.</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= 174 RedAO= T EigKep= 6.34D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 171 171 171 171 172 MxSgAt= 27 MxSgA2= 27.</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">-684.976210170996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.768135713818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.208074457178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.162220644867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394084931049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.286461079096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124240434229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.325523006565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039061927469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.341497616552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015974609987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.343621865142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002124248590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344307542943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000685677802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344299232097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008310847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344379819397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080587301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344400223530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020404133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344401633364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001409834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486593178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084959814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486912242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486769346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000142896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486896847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486994234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486996006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486996061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486996081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.344486996084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-685.344486996</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.821023381117e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.583876395289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.223581251030e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   402653184 MDV=   286633452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   286633452 LenY=   286602735</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652736 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=118595585.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 7.30D+02 1.93D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 5.91D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.13D+00 1.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 8.00D-04 3.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 1.15D-07 2.87D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 7.09D-12 1.85D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.35D-15 3.22D-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 391 with 84 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 148.05 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">198.215 -14.559 124.519 4.791 13.890 121.426</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">448.223 -65.479 269.537 16.312 25.683 253.811</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">PT1421.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 23:20:38 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.78951 -18.78797 -14.19268 -14.04347 -9.97934 -9.96189 -9.94218 -9.94124 -9.91963 -9.91795 -9.90975 -9.90583 -9.90478 -9.90264 -9.89066 -1.09320 -0.94029 -0.89169 -0.78488 -0.75796 -0.71980 -0.69784 -0.67011 -0.65082 -0.60156 -0.57079 -0.55423 -0.53589 -0.48533 -0.48009 -0.47630 -0.46265 -0.45148 -0.44220 -0.42016 -0.41582 -0.40611 -0.39568 -0.38816 -0.38025 -0.37056 -0.36138 -0.35850 -0.34584 -0.32699 -0.30493 -0.29909 -0.29146 -0.25783 -0.24261 -0.23594 -0.22690 -0.22325 -0.16237</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.11561 -0.05400 -0.04147 0.02163 0.05468 0.06325 0.07477 0.08633 0.09298 0.09824 0.10951 0.11463 0.12157 0.13049 0.13223 0.13517 0.13831 0.14637 0.15552 0.17384 0.17946 0.19337 0.20339 0.20691 0.22456 0.23203 0.24237 0.24542 0.25753 0.27188 0.27684 0.27833 0.28804 0.30262 0.30712 0.31730 0.32439 0.32841 0.34651 0.35297 0.35872 0.36638 0.36837 0.37839 0.38005 0.38367 0.39284 0.41258 0.42403 0.42418 0.43408 0.44463 0.45553 0.47830 0.49253 0.49581 0.50998 0.52928 0.53640 0.56825 0.58153 0.58913 0.60606 0.61790 0.62444 0.63892 0.66488 0.67686 0.70061 0.73023 0.73881 0.74875 0.75597 0.77626 0.78595 0.82158 0.83150 0.87508 0.89153 0.89673 0.92354 0.95065 0.96717 0.98186 0.98662 1.01703 1.04178 1.05570 1.05708 1.08119 1.09415 1.12133 1.15174 1.16857 1.18714 1.19768 1.23569 1.26911 1.29105 1.32777 1.40048 1.46319 1.50559 1.65028 1.71462 22.30558 22.48282 22.52531 22.54719 22.56754 22.58447 22.63727 22.67711 22.71071 22.73378 22.78744 31.26489 31.50081 41.46632 41.53981</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.235149 -0.206618 -0.112847 0.156591 -0.280052 0.367152 -0.371357 0.357556 -0.168905 -0.407650 -0.405186 -0.621504 -0.421465 -0.256613 -0.229542 0.248537 0.243393 0.259719 0.232181 0.233992 0.223468 0.256975 0.230044 0.220807 0.232695 0.227011 0.226768</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.235149 -0.206618 -0.112847 0.156591 -0.031516 0.367152 0.131755 0.357556 0.063275 -0.173657 -0.181718 0.086321 -0.188770 -0.029602 -0.002774</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.94509923e-01 -8.03597615e-01 1.68920669e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98214749e+02 -1.45587452e+01 1.24519155e+02 4.79116418e+00 1.38899460e+01 1.21425651e+02</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">-8.0780 -1.4789 -0.0014 -0.0013 -0.0010 13.8944 46.2318 55.9168 75.2791</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">46.2139 55.9061 75.2631 109.2146 138.5326 142.7912 190.5603 212.3717 272.9074 280.5017 382.4468 397.8991 418.7232 453.3873 488.5562 504.7713 524.2746 563.0884 587.5866 611.1593 698.9622 715.4635 730.4416 733.6394 777.9990 790.5362 817.2509 828.6736 869.9970 896.6044 918.3199 942.8401 950.7760 982.6114 992.1285 1033.4456 1052.4102 1110.5429 1117.8190 1153.9140 1162.6133 1170.9283 1181.0693 1193.2097 1213.0721 1233.3042 1265.7157 1273.0385 1323.3016 1329.2965 1362.4238 1384.3949 1406.4710 1416.5476 1434.1092 1439.2396 1461.2918 1467.2574 1491.2800 1505.6784 1570.7405 1614.0293 1634.5658 2940.5222 2958.4669 3039.6183 3053.0975 3092.9027 3101.7793 3124.7605 3136.2191 3142.0972 3156.7926 3162.8740 3184.1604</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.3379 6.7872 9.9478 3.9669 1.5872 2.8756 2.4364 3.9260 4.0482 3.3132 4.2900 3.9702 3.3559 2.7916 3.7873 3.7875 5.3224 4.3699 4.5684 6.2704 5.3442 3.4291 3.6012 1.3298 1.5259 4.2262 3.6225 4.1617 1.6627 4.3060 1.3413 1.5583 3.4454 1.3417 2.0927 2.2547 1.8586 1.6257 1.4981 1.4361 1.4946 1.1958 1.4693 2.3801 1.6371 1.9839 1.9569 1.8933 2.0350 1.2866 1.5547 6.9058 3.4258 1.8916 1.2223 1.4002 1.5239 1.1880 1.8453 1.4782 6.1886 6.5073 6.1694 1.0842 1.0372 1.0994 1.0569 1.0986 1.0889 1.0869 1.1088 1.0931 1.0875 1.1002 1.0990</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0080 0.0125 0.0332 0.0279 0.0179 0.0345 0.0521 0.1043 0.1776 0.1536 0.3697 0.3704 0.3467 0.3381 0.5326 0.5686 0.8619 0.8163 0.9293 1.3799 1.5383 1.0342 1.1321 0.4217 0.5442 1.5561 1.4255 1.6838 0.7415 2.0395 0.6664 0.8162 1.8350 0.7633 1.2136 1.4187 1.2128 1.1813 1.1029 1.1266 1.1903 0.9660 1.2076 1.9965 1.4194 1.7779 1.8471 1.8079 2.0996 1.3395 1.7003 7.7980 3.9928 2.2363 1.4811 1.7089 1.9173 1.5068 2.4179 1.9744 8.9961 9.9878 9.7118 5.5235 5.3489 5.9847 5.8042 6.1918 6.1726 6.2529 6.4256 6.3584 6.3849 6.4845 6.5650</array>
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               <property>
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                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N2O2/c1-12-7-6-9-4-2-3-5-10(9)11(12)8-13(14)15/h2-7,11H,8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,15,14,13,11,10,9,7,8,6,5,3,4,1,2/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,14.1,15.1/rA:27O1O1NNCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;s3;s5;s4s5;s6;s3;s8s9;s6;s3;s8;s11;s13s14;s5;s7;s7;s9;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
