<?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-KIMIK2102</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.2729"
                        y3="2.3126"
                        z3="-0.7611"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.4831"
                        y3="0.5104"
                        z3="-0.0344"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.3935"
                        y3="-1.9144"
                        z3="-0.4565"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.6636"
                        y3="-0.8863"
                        z3="0.3400"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.1870"
                        y3="-1.0702"
                        z3="0.3848"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.6985"
                        y3="0.3220"
                        z3="0.7221"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.7605"
                        y3="1.2108"
                        z3="-0.0742"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0217"
                        y3="-1.7880"
                        z3="-0.6959"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2968"
                        y3="1.1563"
                        z3="-0.3312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.0142"
                        y3="0.4783"
                        z3="-0.0895"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2888"
                        y3="-0.9002"
                        z3="-0.1748"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0619"
                        y3="1.3735"
                        z3="0.2341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6215"
                        y3="-1.3145"
                        z3="0.0745"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.3608"
                        y3="0.9303"
                        z3="0.4718"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.6431"
                        y3="-0.4204"
                        z3="0.3903"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2360"
                        y3="-1.0258"
                        z3="1.3409"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4923"
                        y3="-1.8217"
                        z3="1.1189"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5784"
                        y3="-1.3750"
                        z3="-0.5941"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.7486"
                        y3="0.4693"
                        z3="0.4562"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5819"
                        y3="0.5119"
                        z3="1.7958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.0676"
                        y3="1.2835"
                        z3="-1.1236"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6706"
                        y3="2.2193"
                        z3="0.3401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.4583"
                        y3="-2.7919"
                        z3="-0.6373"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.1936"
                        y3="-1.4232"
                        z3="-1.7160"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.7744"
                        y3="-2.8523"
                        z3="-0.5342"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8793"
                        y3="2.4436"
                        z3="0.3176"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8753"
                        y3="-2.3734"
                        z3="0.0229"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.1432"
                        y3="1.6406"
                        z3="0.7204"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.6495"
                        y3="-0.7838"
                        z3="0.5733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;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-12556.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=000145793.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 4 7 9 8 11 25 5 8 16 6 17 18 7 19 20 21 22 23 24 10 11 12 13 14 26 15 27 15 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2339 1.4572 1.4574 1.383 1.4409 1.3819 1.0153 1.5351 1.516 1.0973 1.5211 1.094 1.0974 1.5179 1.0932 1.0966 1.0958 1.094 1.0963 1.0969 1.4956 1.4082 1.4155 1.4177 1.3929 1.0888 1.3938 1.0901 1.3823 1.0856 1.0855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 7 8 8 11 2 2 2 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 2 2 2 6 6 21 3 3 3 4 4 23 1 1 2 9 9 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 9 9 11 25 25 5 8 16 8 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 4 23 24 23 24 24 2 10 10 11 12 12 10 13 13 14 26 26 15 27 27 15 28 28 14 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">111.0436 127.5194 121.4366 127.2897 115.9007 116.7782 104.1959 110.0037 107.9346 111.6465 110.173 112.499 103.3287 112.2599 111.1722 112.711 109.3951 107.9525 102.2282 113.1043 109.8692 112.7744 110.277 108.479 104.2362 107.6785 111.1414 111.5958 113.0735 108.9374 110.7644 107.5744 109.7313 109.8473 111.7959 106.968 121.9428 117.6559 120.3654 127.2234 113.5181 119.2485 127.1917 115.494 117.3056 121.8699 120.9949 117.1322 122.7772 119.6303 117.5923 119.4266 120.1978 120.3755 119.3719 120.196 120.4319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">7 7 7 9 9 9 4 4 4 9 9 9 4 4 7 7 11 11 11 25 25 25 8 8 25 25 2 2 2 8 8 8 16 16 16 2 2 2 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 2 2 9 9 12 12 9 9 11 11 3 3 10 10 10 10 26 26 11 11 27 27 12 12 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 8 16 5 8 16 6 21 22 6 21 22 1 10 1 10 4 23 24 4 23 24 10 13 10 13 6 17 18 6 17 18 6 17 18 3 23 24 3 23 24 3 23 24 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 11 12 11 12 3 13 3 13 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">6.1981 126.0009 -110.9157 -173.5813 -53.7785 69.3049 17.896 -100.7505 140.0106 -162.3091 79.0444 -40.1944 172.9148 -9.3163 -6.8439 170.925 -46.0493 -166.1131 77.8582 136.0692 16.0054 -100.0233 -1.4692 177.4166 176.3961 -4.7181 -27.7083 -149.4234 89.533 -146.3951 91.8899 -29.1538 87.8433 -33.8717 -154.9154 82.4026 -158.901 -40.3138 -162.4303 -43.7338 74.8534 -37.9608 80.7357 -160.6771 38.1798 159.7195 -78.909 159.5909 -78.8694 42.5021 -80.304 41.2357 162.6072 -34.503 81.4339 -155.3355 -156.2692 -40.3323 82.8983 82.2926 -161.7705 -38.54 -150.1488 28.6765 31.9886 -149.1861 -2.3023 178.8295 178.9322 0.064 -178.9416 1.7042 -0.0137 -179.3678 -179.1609 0.7347 -0.1598 179.7358 0.0515 -179.849 179.4294 -0.4711 0.2005 -179.9964 -179.6971 0.1059 -0.1409 -179.9434 179.7595 -0.0431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6605 LenP2D= 22640.</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= 178 RedAO= T EigKep= 6.30D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 10 out of a maximum of 174</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="81">0.00137 0.00394 0.00654 0.01113 0.01234 0.01461 0.01691 0.01823 0.01997 0.02019 0.02064 0.02111 0.02226 0.02246 0.02275 0.02693 0.03026 0.04198 0.04358 0.04590 0.04927 0.05212 0.05395 0.05649 0.05933 0.06137 0.06469 0.06910 0.06949 0.07103 0.08496 0.09249 0.09427 0.09786 0.11056 0.14694 0.15124 0.15960 0.16002 0.16025 0.16110 0.16869 0.20295 0.21511 0.22065 0.22713 0.24111 0.24652 0.25442 0.27043 0.28385 0.29029 0.29251 0.29980 0.33757 0.33950 0.33997 0.34058 0.34092 0.34139 0.34258 0.34331 0.34445 0.34744 0.34795 0.35113 0.35273 0.35368 0.36383 0.36673 0.39412 0.40398 0.41060 0.43257 0.45091 0.45422 0.46683 0.47218 0.47971 0.50158 0.81833</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.50933859D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00189976 0.00000491 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000714 0.00000676 0.00000676</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="178">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="178">2.42204 2.80121 2.81329 2.62094 2.75261 2.64174 1.92546 2.93129 2.92033 2.09623 2.92425 2.08481 2.09392 2.91837 2.08428 2.08893 2.09412 2.08319 2.08979 2.10114 2.86207 2.72117 2.69981 2.70951 2.64926 2.06842 2.64542 2.07583 2.67983 2.06800 2.07122 1.96616 2.24034 2.07669 2.21315 2.04511 2.02047 1.80047 1.94748 1.92968 1.95992 1.93447 1.89147 1.81830 1.94998 1.90884 1.98088 1.91916 1.88569 1.80148 1.97032 1.92386 1.95936 1.92140 1.88685 1.80383 1.92432 1.91631 1.95756 1.99369 1.86807 1.96572 1.87462 1.96074 1.90231 1.87973 1.87829 2.06369 2.09076 2.12736 2.26612 1.96425 2.05268 2.19983 2.01506 2.06824 2.15120 2.02229 2.10966 2.13174 2.06414 2.08727 2.07170 2.10232 2.10916 2.09041 2.08778 2.10495 0.15717 2.26486 -1.91184 -2.98619 -0.87850 1.22798 0.24258 -1.85275 2.37638 -2.89742 1.29043 -0.76362 3.13174 -0.06624 -0.01173 3.07349 -0.89278 -2.98745 1.23361 2.35491 0.26024 -1.80189 0.08043 -3.05069 3.11723 -0.01390 -0.49372 -2.63893 1.55738 -2.59290 1.54506 -0.54181 1.57197 -0.57325 -2.66012 1.39286 -2.81172 -0.77878 -2.87858 -0.79997 1.23297 -0.73582 1.34279 -2.90746 0.64649 2.76602 -1.40517 2.77137 -1.39229 0.71971 -1.39746 0.72206 2.83406 -0.53991 1.53253 -2.62111 -2.66683 -0.59440 1.53515 1.51349 -2.69726 -0.56772 -2.81990 0.30311 0.37893 -2.78125 0.01823 -3.13412 -3.10400 0.02684 3.12832 -0.02164 -0.02937 3.10385 3.12420 -0.00884 -0.00776 -3.14080 0.01111 -3.13063 -3.12171 0.01974 -0.01098 3.14034 3.12195 -0.00991 0.00950 3.14127 -3.13195 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="178">0.00020 -0.00006 0.00000 -0.00005 -0.00007 0.00000 0.00000 -0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00012 -0.00001 0.00005 0.00001 -0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="178">0.00021 0.00018 -0.00015 -0.00025 -0.00034 0.00009 0.00001 0.00001 0.00028 -0.00011 -0.00009 -0.00007 0.00007 -0.00014 -0.00003 -0.00003 0.00013 -0.00010 -0.00006 0.00007 0.00004 -0.00001 0.00013 -0.00021 -0.00002 0.00001 0.00002 -0.00003 -0.00012 -0.00002 0.00001 -0.00007 0.00021 -0.00006 -0.00062 0.00020 0.00021 -0.00008 0.00012 -0.00015 -0.00006 0.00035 -0.00018 0.00016 0.00007 -0.00026 0.00013 -0.00019 0.00007 -0.00037 0.00008 0.00022 -0.00001 -0.00015 0.00022 -0.00015 0.00013 0.00011 -0.00012 0.00003 0.00001 -0.00006 0.00012 0.00003 -0.00028 0.00013 0.00004 -0.00031 0.00004 0.00024 -0.00008 0.00027 -0.00018 -0.00052 0.00029 0.00023 -0.00001 -0.00024 0.00024 -0.00012 0.00000 0.00012 0.00004 0.00000 -0.00004 0.00004 -0.00006 0.00002 -0.00221 -0.00227 -0.00251 0.00608 0.00603 0.00578 0.00257 0.00273 0.00256 -0.00485 -0.00469 -0.00486 -0.00586 -0.00657 0.00288 0.00217 -0.00363 -0.00333 -0.00348 -0.00166 -0.00135 -0.00150 0.00169 0.00161 -0.00026 -0.00034 0.00090 0.00061 0.00065 0.00084 0.00054 0.00058 0.00085 0.00056 0.00060 0.00030 0.00022 0.00020 0.00024 0.00016 0.00014 0.00052 0.00045 0.00042 0.00057 0.00036 0.00085 0.00083 0.00062 0.00111 0.00087 0.00066 0.00115 -0.00178 -0.00177 -0.00183 -0.00163 -0.00162 -0.00168 -0.00180 -0.00179 -0.00184 0.00159 0.00188 0.00233 0.00261 0.00041 0.00049 0.00010 0.00018 -0.00048 -0.00054 -0.00023 -0.00029 0.00002 0.00017 -0.00005 0.00010 0.00014 0.00027 0.00020 0.00033 -0.00005 0.00009 -0.00021 -0.00006 0.00001 -0.00013 -0.00012 -0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="178">0.00013 -0.00003 0.00004 0.00012 0.00007 -0.00004 -0.00002 0.00008 0.00010 -0.00002 0.00000 0.00005 -0.00006 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00002 -0.00003 -0.00035 -0.00007 -0.00006 0.00008 -0.00004 -0.00001 -0.00002 0.00001 0.00012 0.00001 -0.00002 -0.00011 0.00020 -0.00009 -0.00013 0.00017 -0.00004 0.00023 0.00011 -0.00005 0.00005 -0.00010 -0.00023 -0.00016 0.00002 0.00026 -0.00007 0.00007 -0.00011 0.00020 0.00004 -0.00026 0.00000 0.00013 -0.00009 0.00004 -0.00032 0.00016 0.00012 0.00005 -0.00007 -0.00001 0.00016 -0.00001 0.00002 -0.00013 -0.00002 0.00021 -0.00030 0.00007 -0.00004 -0.00009 0.00013 -0.00001 0.00002 -0.00001 -0.00014 0.00011 0.00003 -0.00006 0.00009 -0.00004 0.00009 -0.00001 -0.00008 -0.00003 0.00008 -0.00005 0.00004 0.00030 0.00005 0.00155 0.00181 0.00156 -0.00019 -0.00021 -0.00003 -0.00155 -0.00156 -0.00139 -0.00121 -0.00174 0.00039 -0.00014 -0.00080 -0.00092 -0.00099 -0.00078 -0.00090 -0.00096 0.00033 0.00012 0.00031 0.00010 0.00016 0.00034 0.00028 -0.00014 0.00004 -0.00002 0.00019 0.00036 0.00031 -0.00028 -0.00008 -0.00017 0.00011 0.00032 0.00023 -0.00013 0.00007 -0.00002 -0.00029 -0.00014 -0.00042 -0.00041 -0.00027 -0.00054 -0.00054 -0.00040 -0.00068 0.00021 -0.00008 -0.00003 0.00004 -0.00025 -0.00020 0.00007 -0.00022 -0.00017 -0.00017 0.00014 0.00036 0.00066 0.00035 0.00057 0.00004 0.00025 -0.00026 -0.00001 0.00001 0.00025 -0.00005 -0.00015 -0.00024 -0.00034 -0.00028 -0.00011 -0.00054 -0.00037 -0.00003 -0.00013 0.00007 -0.00003 0.00029 0.00039 0.00012 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="178">0.00034 0.00016 -0.00011 -0.00013 -0.00026 0.00005 -0.00001 0.00009 0.00039 -0.00013 -0.00010 -0.00002 0.00001 -0.00013 -0.00002 -0.00004 0.00007 -0.00007 -0.00003 0.00004 -0.00032 -0.00009 0.00007 -0.00013 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00021 0.00039 -0.00021 -0.00073 0.00038 0.00018 0.00016 0.00024 -0.00020 -0.00001 0.00026 -0.00041 0.00000 0.00009 0.00000 0.00006 -0.00011 -0.00004 -0.00018 0.00012 -0.00004 -0.00001 -0.00003 0.00012 -0.00011 -0.00018 0.00026 0.00000 0.00008 -0.00005 -0.00005 0.00027 0.00002 -0.00027 0.00000 0.00002 -0.00011 -0.00027 0.00031 -0.00012 0.00018 -0.00005 -0.00053 0.00031 0.00022 -0.00014 -0.00013 0.00027 -0.00018 0.00009 0.00009 0.00013 -0.00001 -0.00012 0.00001 0.00002 -0.00003 -0.00217 -0.00197 -0.00246 0.00763 0.00783 0.00734 0.00237 0.00252 0.00254 -0.00641 -0.00626 -0.00624 -0.00706 -0.00831 0.00328 0.00203 -0.00443 -0.00425 -0.00446 -0.00243 -0.00225 -0.00245 0.00202 0.00174 0.00005 -0.00023 0.00106 0.00094 0.00093 0.00069 0.00057 0.00056 0.00104 0.00092 0.00091 0.00002 0.00015 0.00003 0.00036 0.00049 0.00037 0.00039 0.00052 0.00040 0.00028 0.00021 0.00042 0.00042 0.00036 0.00057 0.00033 0.00027 0.00047 -0.00157 -0.00185 -0.00186 -0.00159 -0.00187 -0.00188 -0.00172 -0.00200 -0.00201 0.00143 0.00202 0.00269 0.00329 0.00077 0.00106 0.00015 0.00044 -0.00075 -0.00056 -0.00023 -0.00004 -0.00003 0.00002 -0.00029 -0.00024 -0.00014 0.00016 -0.00034 -0.00004 -0.00008 -0.00004 -0.00014 -0.00010 0.00030 0.00026 0.00000 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="178">2.42237 2.80138 2.81318 2.62082 2.75234 2.64178 1.92545 2.93138 2.92072 2.09609 2.92415 2.08479 2.09393 2.91824 2.08425 2.08889 2.09419 2.08312 2.08976 2.10118 2.86175 2.72108 2.69988 2.70939 2.64920 2.06842 2.64542 2.07581 2.67984 2.06800 2.07120 1.96595 2.24073 2.07648 2.21242 2.04549 2.02065 1.80063 1.94772 1.92949 1.95991 1.93472 1.89106 1.81830 1.95006 1.90884 1.98094 1.91905 1.88565 1.80130 1.97044 1.92382 1.95935 1.92137 1.88697 1.80372 1.92414 1.91657 1.95756 1.99377 1.86802 1.96567 1.87489 1.96076 1.90205 1.87973 1.87831 2.06359 2.09049 2.12768 2.26600 1.96443 2.05263 2.19931 2.01537 2.06846 2.15105 2.02217 2.10994 2.13157 2.06422 2.08736 2.07183 2.10231 2.10904 2.09042 2.08781 2.10492 0.15500 2.26289 -1.91430 -2.97856 -0.87067 1.23532 0.24495 -1.85023 2.37892 -2.90383 1.28417 -0.76986 3.12468 -0.07454 -0.00845 3.07552 -0.89722 -2.99170 1.22915 2.35248 0.25799 -1.80435 0.08246 -3.04896 3.11729 -0.01413 -0.49265 -2.63799 1.55832 -2.59221 1.54563 -0.54125 1.57301 -0.57233 -2.65921 1.39288 -2.81157 -0.77875 -2.87822 -0.79948 1.23334 -0.73543 1.34331 -2.90706 0.64677 2.76623 -1.40475 2.77179 -1.39193 0.72027 -1.39713 0.72233 2.83453 -0.54148 1.53068 -2.62297 -2.66842 -0.59627 1.53327 1.51176 -2.69927 -0.56973 -2.81847 0.30513 0.38162 -2.77796 0.01899 -3.13306 -3.10385 0.02728 3.12758 -0.02219 -0.02960 3.10381 3.12417 -0.00882 -0.00805 -3.14104 0.01097 -3.13047 -3.12205 0.01970 -0.01107 3.14030 3.12181 -0.01001 0.00980 3.14153 -3.13195 -0.00022</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">0.000203 0.000025 0.009370 0.001900</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">-6.018614e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 4 7 9 8 11 25 5 8 16 6 17 18 7 19 20 21 22 23 24 10 11 12 13 14 26 15 27 15 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.2817 1.4823 1.4887 1.3869 1.4566 1.3979 1.0189 1.5512 1.5454 1.1093 1.5474 1.1032 1.1081 1.5443 1.103 1.1054 1.1082 1.1024 1.1059 1.1119 1.5145 1.44 1.4287 1.4338 1.4019 1.0946 1.3999 1.0985 1.4181 1.0943 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0002|-DE/DX =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">4 4 7 8 8 11 2 2 2 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 2 2 2 6 6 21 3 3 3 4 4 23 1 1 2 9 9 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 9 9 11 25 25 5 8 16 8 16 16 6 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 4 23 24 23 24 24 2 10 10 11 12 12 10 13 13 14 26 26 15 27 27 15 28 28 14 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">112.6524 128.3621 118.9854 126.8043 117.1764 115.7642 103.1593 111.5824 110.5627 112.295 110.8367 108.3733 104.1811 111.7254 109.3686 113.4962 109.96 108.0419 103.2172 112.8913 110.2292 112.2629 110.0879 108.1084 103.3517 110.2554 109.7964 112.1599 114.2302 107.0325 112.6276 107.408 112.3423 108.9945 107.7006 107.6182 118.2409 119.7917 121.8889 129.839 112.5431 117.61 126.0412 115.4545 118.5017 123.2544 115.8689 120.8749 122.1399 118.2662 119.592 118.6997 120.4543 120.846 119.7715 119.6212 120.6049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">7 7 7 9 9 9 4 4 4 9 9 9 4 4 7 7 11 11 11 25 25 25 8 8 25 25 2 2 2 8 8 8 16 16 16 2 2 2 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 2 2 9 9 12 12 9 9 11 11 3 3 10 10 10 10 26 26 11 11 27 27 12 12 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 8 16 5 8 16 6 21 22 6 21 22 1 10 1 10 4 23 24 4 23 24 10 13 10 13 6 17 18 6 17 18 6 17 18 3 23 24 3 23 24 3 23 24 7 19 20 7 19 20 7 19 20 2 21 22 2 21 22 2 21 22 11 12 11 12 3 13 3 13 14 26 14 26 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">9.0054 129.767 -109.5404 -171.0961 -50.3346 70.358 13.8989 -106.1548 136.1568 -166.0101 73.9363 -43.7522 179.4353 -3.7951 -0.6719 176.0978 -51.1525 -171.168 70.6804 134.9262 14.9107 -103.2408 4.6086 -174.7919 178.6043 -0.7962 -28.2878 -151.1997 89.2314 -148.5625 88.5256 -31.0433 90.067 -32.8449 -152.4139 79.8049 -161.0996 -44.6208 -164.9303 -45.8348 70.644 -42.1593 76.9362 -166.585 37.0413 158.4812 -80.5104 158.7878 -79.7723 41.2361 -80.0687 41.3712 162.3796 -30.9346 87.8074 -150.1787 -152.7983 -34.0563 87.9576 86.7163 -154.5417 -32.5278 -161.5684 17.3669 21.7108 -159.3538 1.0443 -179.5718 -177.846 1.5379 179.2398 -1.2397 -1.6828 177.8378 179.0037 -0.5063 -0.4446 -179.9546 0.6364 -179.3718 -178.8609 1.1308 -0.6292 179.9282 178.8746 -0.568 0.5444 179.9814 -179.4473</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.2729"
                                 y3="2.3126"
                                 z3="-0.7611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.4831"
                                 y3="0.5104"
                                 z3="-0.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.3935"
                                 y3="-1.9144"
                                 z3="-0.4565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.6636"
                                 y3="-0.8863"
                                 z3="0.3400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.1870"
                                 y3="-1.0702"
                                 z3="0.3848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.6985"
                                 y3="0.3220"
                                 z3="0.7221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.7605"
                                 y3="1.2108"
                                 z3="-0.0742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0217"
                                 y3="-1.7880"
                                 z3="-0.6959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.2968"
                                 y3="1.1563"
                                 z3="-0.3312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.0142"
                                 y3="0.4783"
                                 z3="-0.0895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2888"
                                 y3="-0.9002"
                                 z3="-0.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.0619"
                                 y3="1.3735"
                                 z3="0.2341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6215"
                                 y3="-1.3145"
                                 z3="0.0745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3608"
                                 y3="0.9303"
                                 z3="0.4718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.6431"
                                 y3="-0.4204"
                                 z3="0.3903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.2360"
                                 y3="-1.0258"
                                 z3="1.3409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4923"
                                 y3="-1.8217"
                                 z3="1.1189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5784"
                                 y3="-1.3750"
                                 z3="-0.5941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.7486"
                                 y3="0.4693"
                                 z3="0.4562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.5819"
                                 y3="0.5119"
                                 z3="1.7958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.0676"
                                 y3="1.2835"
                                 z3="-1.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.6706"
                                 y3="2.2193"
                                 z3="0.3401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.4583"
                                 y3="-2.7919"
                                 z3="-0.6373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.1936"
                                 y3="-1.4232"
                                 z3="-1.7160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.7744"
                                 y3="-2.8523"
                                 z3="-0.5342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8793"
                                 y3="2.4436"
                                 z3="0.3176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8753"
                                 y3="-2.3734"
                                 z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.1432"
                                 y3="1.6406"
                                 z3="0.7204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.6495"
                                 y3="-0.7838"
                                 z3="0.5733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.289236 0.000000 4.290035 3.095069 0.000000 3.657790 1.457232 2.433734 0.000000 4.609599 2.361631 3.773651 1.535114 0.000000 4.230497 2.348571 4.809891 2.397250 1.521060 0.000000 2.806056 1.457359 4.456540 2.402619 2.365490 1.517861 0.000000 4.168917 2.435799 1.440861 1.515977 2.524217 3.691623 3.521752 0.000000 1.233862 1.382962 3.149827 2.547718 3.717958 3.657466 2.477668 3.054077 0.000000 2.339301 2.498114 2.498994 3.035987 4.502543 4.784628 3.845146 3.106240 1.495602 0.000000 3.620047 3.113348 1.381853 2.996978 4.513850 5.212616 4.567633 2.529455 2.601496 1.408170 0.000000 2.706219 3.658423 3.751103 4.358585 5.791833 5.875883 4.834983 4.513155 2.435201 1.415548 2.436102 0.000000 4.715043 4.493313 2.367662 4.314618 5.821910 6.560482 5.946863 3.753748 3.845246 2.413388 1.417704 2.750267 0.000000 4.078550 4.888345 4.214134 5.344343 6.847135 7.089880 6.152000 5.287626 3.751523 2.454769 2.839367 1.392864 2.396568 0.000000 4.912236 5.227302 3.675460 5.327350 6.860943 7.386497 6.624399 4.981016 4.304574 2.819394 2.468253 2.396387 1.393848 1.382290 0.000000 4.060896 2.076636 2.583704 1.097316 2.173131 2.874610 3.054339 2.185275 2.905095 3.061333 2.947497 4.225848 4.070310 5.070723 5.007571 0.000000 5.566990 3.287199 4.194034 2.196771 1.094012 2.189844 3.339921 3.065697 4.602444 5.201805 5.038029 6.468486 6.223068 7.413314 7.308107 2.402838 0.000000 4.955059 2.873722 4.010720 2.185825 1.097425 2.150957 2.761452 2.591842 4.152770 4.978084 4.908246 6.328756 6.236140 7.389387 7.350535 3.058268 1.772378 0.000000 4.991139 3.302403 5.740753 3.371703 2.194027 1.093211 2.187164 4.506941 4.572799 5.788586 6.222852 6.873850 7.592497 8.122508 8.438989 3.918721 2.695578 2.423621 0.000000 4.552992 2.784707 5.173354 2.784635 2.156364 1.096581 2.158717 4.248851 3.966266 4.967859 5.440681 5.918931 6.691844 7.080192 7.419248 2.841602 2.431442 3.045000 1.776945 0.000000 3.000134 2.072361 4.759286 2.970080 2.798112 2.174655 1.095827 3.715205 2.884685 4.287050 4.964573 5.306903 6.367959 6.632826 7.087218 3.842055 3.853757 2.758425 2.446314 3.063130 0.000000 2.640135 2.114414 5.206799 3.264782 3.330087 2.191404 1.093983 4.455404 2.686176 4.097974 5.066878 4.808656 6.369035 6.169007 6.843489 3.686509 4.196594 3.823065 2.719203 2.421724 1.782063 0.000000 5.241795 3.356976 2.057148 2.151412 2.645249 4.069747 4.246694 1.096298 4.126871 4.136127 3.367342 5.522835 4.397060 6.189394 5.718764 2.661165 2.857041 2.550352 4.759962 4.620038 4.408539 5.247581 0.000000 3.964306 2.578837 2.084827 2.176304 2.917467 3.906991 3.476872 1.096920 3.061983 3.337002 2.968356 4.714096 4.215767 5.573867 5.369895 3.082915 3.671441 2.635954 4.575810 4.667047 3.345002 4.435863 1.762668 0.000000 5.274895 4.080914 1.015273 3.251650 4.439947 5.626838 5.405173 2.094005 4.154221 3.368703 2.050480 4.483896 2.479339 4.691435 3.872761 3.300577 4.690374 4.597050 6.520540 5.976963 5.675667 6.193024 2.235895 2.704071 0.000000 2.410958 3.894470 4.668940 4.862188 6.165931 5.981359 4.816747 5.229667 2.610267 2.185528 3.431056 1.088774 3.838395 2.123369 3.364338 4.773780 6.905719 6.723049 6.917090 5.978398 5.281544 4.555481 6.281868 5.341384 5.476580 0.000000 5.699510 5.226398 2.569015 4.786819 6.211343 7.139251 6.679683 4.005743 4.758822 3.407128 2.174025 3.839985 1.090113 3.369222 2.130425 4.522824 6.484745 6.559553 8.148162 7.291335 7.071452 7.207671 4.403532 4.525771 2.225643 4.927713 0.000000 4.706205 5.788119 5.299374 6.344198 7.822589 7.951790 6.962556 6.359040 4.588465 3.434752 3.924875 2.153982 3.386056 1.085577 2.146343 6.035769 8.393282 8.393144 8.972505 7.880839 7.451409 6.848897 7.270984 6.618485 5.754041 2.435631 4.266881 0.000000 5.966434 6.297066 4.522420 6.318241 7.843997 8.422235 7.701025 5.897609 5.389619 3.904818 3.444925 3.385952 2.154815 2.146902 1.085537 5.940276 8.225802 8.331307 9.481996 8.421953 8.167425 7.915608 6.542418 6.308054 4.530083 4.260927 2.444904 2.481067 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2660081 0.4595889 0.3599413</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.94385 -9.93965 -9.92185 -9.90849 -9.90292 -9.89913 -9.89355 -9.89129 -9.88854 -9.87970 -0.94871 -0.88201 -0.85959 -0.76981 -0.73337 -0.71134 -0.68198 -0.66483 -0.61088 -0.59571 -0.55832 -0.54713 -0.53196 -0.50003 -0.48969 -0.47210 -0.44882 -0.43125 -0.41166 -0.40348 -0.39512 -0.38789 -0.38198 -0.36969 -0.36566 -0.35187 -0.34125 -0.33044 -0.32150 -0.31463 -0.31001 -0.30356 -0.30062 -0.29379 -0.26174 -0.21738 -0.19191 -0.18369 -0.16734</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.04376 -0.01256 0.02824 0.04520 0.07409 0.08351 0.10123 0.10849 0.11084 0.11443 0.12216 0.12529 0.13793 0.14847 0.15036 0.15238 0.16092 0.16562 0.17221 0.18294 0.19368 0.20283 0.21144 0.21476 0.21993 0.22772 0.24107 0.24822 0.25488 0.26544 0.26964 0.27940 0.28482 0.28997 0.29839 0.31000 0.31786 0.33075 0.33864 0.34505 0.35361 0.35711 0.37205 0.37956 0.39217 0.39618 0.39976 0.40212 0.40965 0.41597 0.42706 0.43427 0.44464 0.44644 0.46343 0.46795 0.47464 0.49824 0.50573 0.51398 0.52142 0.53919 0.54950 0.55439 0.60183 0.61314 0.62370 0.65622 0.65969 0.67615 0.68367 0.71611 0.74842 0.76130 0.78865 0.81970 0.83709 0.85906 0.89493 0.90733 0.91338 0.92838 0.93055 0.94731 0.95378 0.98302 0.99503 1.01399 1.02849 1.03536 1.04988 1.09786 1.12077 1.12812 1.13673 1.14429 1.16027 1.17027 1.20504 1.22198 1.24907 1.27438 1.30195 1.34252 1.43383 1.48372 1.51943 1.59084 1.72027 22.30807 22.49290 22.53155 22.54843 22.59732 22.61001 22.61897 22.63747 22.67801 22.69299 22.71991 22.81300 31.52856 31.56537 41.59325</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="178">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="178">-18.70838 -14.01304 -14.01279 -9.97902 -9.94609 -9.94385 -9.93965 -9.92185 -9.90849 -9.90292 -9.89913 -9.89355 -9.89129 -9.88854 -9.87970 -0.94871 -0.88201 -0.85959 -0.76981 -0.73337 -0.71134 -0.68198 -0.66483 -0.61088 -0.59571 -0.55832 -0.54713 -0.53196 -0.50003 -0.48969 -0.47210 -0.44882 -0.43125 -0.41166 -0.40348 -0.39512 -0.38789 -0.38198 -0.36969 -0.36566 -0.35187 -0.34125 -0.33044 -0.32150 -0.31463 -0.31001 -0.30356 -0.30062 -0.29379 -0.26174 -0.21738 -0.19191 -0.18369 -0.16734 -0.04376 -0.01256 0.02824 0.04520 0.07409 0.08351 0.10123 0.10849 0.11084 0.11443 0.12216 0.12529 0.13793 0.14847 0.15036 0.15238 0.16092 0.16562 0.17221 0.18294 0.19368 0.20283 0.21144 0.21476 0.21993 0.22772 0.24107 0.24822 0.25488 0.26544 0.26964 0.27940 0.28482 0.28997 0.29839 0.31000 0.31786 0.33075 0.33864 0.34505 0.35361 0.35711 0.37205 0.37956 0.39217 0.39618 0.39976 0.40212 0.40965 0.41597 0.42706 0.43427 0.44464 0.44644 0.46343 0.46795 0.47464 0.49824 0.50573 0.51398 0.52142 0.53919 0.54950 0.55439 0.60183 0.61314 0.62370 0.65622 0.65969 0.67615 0.68367 0.71611 0.74842 0.76130 0.78865 0.81970 0.83709 0.85906 0.89493 0.90733 0.91338 0.92838 0.93055 0.94731 0.95378 0.98302 0.99503 1.01399 1.02849 1.03536 1.04988 1.09786 1.12077 1.12812 1.13673 1.14429 1.16027 1.17027 1.20504 1.22198 1.24907 1.27438 1.30195 1.34252 1.43383 1.48372 1.51943 1.59084 1.72027 22.30807 22.49290 22.53155 22.54843 22.59732 22.61001 22.61897 22.63747 22.67801 22.69299 22.71991 22.81300 31.52856 31.56537 41.59325</array>
                     <matrix cols="178"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="178">1.13242 0.85928 0.96588 0.85098 1.32001 1.05726 1.03562 0.45230 0.23018 0.36130 1.15915 0.83102 0.82034 0.68819 0.96714 0.96203 1.17580 0.08874 0.09138 0.38925 1.15900 0.83127 0.80931 0.71429 0.96038 0.97049 1.22154 0.11306 0.15626 0.47091 1.17431 0.81411 0.73750 0.53306 0.91217 0.78824 0.92152 0.04714 -0.02198 0.13839 1.17423 0.81419 0.72463 0.63142 0.85607 0.90084 0.93246 0.08909 0.14041 0.23086 1.17422 0.81422 0.72517 0.61598 0.91974 0.85370 0.91894 0.19959 0.05419 0.18442 1.17427 0.81423 0.73716 0.59848 0.78414 0.93010 0.94700 0.04053 0.14905 0.19957 1.17426 0.81416 0.73600 0.61920 0.79161 0.94779 0.92847 0.08513 0.22488 0.17167 1.17441 0.81395 0.78595 0.21990 0.89583 0.86535 0.77817 0.07574 0.07912 0.15896 1.17423 0.81389 0.74626 0.44370 0.90281 0.90114 0.84668 -0.00180 -0.13636 0.23277 1.17434 0.81390 0.76547 0.28881 0.90145 0.90040 0.79525 -0.06880 -0.11386 0.17089 1.17439 0.81397 0.75613 0.55318 0.91213 0.95409 0.74605 0.02594 0.18192 0.21571 1.17429 0.81409 0.74449 0.53167 0.90333 0.92609 0.81940 0.07562 0.19880 0.26602 1.17431 0.81414 0.74925 0.51159 0.92616 0.92558 0.79803 0.08734 0.03379 0.25302 1.17439 0.81409 0.75808 0.50092 0.93303 0.93167 0.76055 0.13150 -0.01257 0.22753 0.51963 0.20440 0.51824 0.24388 0.51822 0.25828 0.51740 0.24541 0.51773 0.25607 0.51910 0.25156 0.51599 0.22400 0.51978 0.25787 0.51693 0.23764 0.50271 0.20294 0.51408 0.21859 0.52047 0.27166 0.52075 0.24660 0.52123 0.24924</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6461 -5.2583 1.2407</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0159</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.4784 -86.5918 -91.0074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6770 0.5814 6.0505</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.8808 -2.2326 -6.6482 0.6770 0.5814 6.0505</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.2575 -38.1845 -3.3913 16.0928 3.2841 8.1500 -6.7802 -0.8701 7.0517 1.4381</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2742.1805 -960.5598 -228.7722 -18.1869 43.0295 -3.7793 40.5498 -9.7943 -8.0898 -614.5741 -552.2785 -217.1263 3.5656 -2.0136 3.2555</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.340043"
                                 y3="2.417456"
                                 z3="-0.446508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.504115"
                                 y3="0.508836"
                                 z3="0.054205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.435426"
                                 y3="-1.978456"
                                 z3="-0.308107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.723596"
                                 y3="-0.921983"
                                 z3="0.373444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.264474"
                                 y3="-1.072759"
                                 z3="0.278053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.80563"
                                 y3="0.332815"
                                 z3="0.633151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.774274"
                                 y3="1.282309"
                                 z3="-0.014717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.981583"
                                 y3="-1.846018"
                                 z3="-0.618399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303925"
                                 y3="1.165927"
                                 z3="-0.172481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.031053"
                                 y3="0.464197"
                                 z3="-0.033764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.345019"
                                 y3="-0.94012"
                                 z3="-0.087304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.112833"
                                 y3="1.377722"
                                 z3="0.156876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.710086"
                                 y3="-1.343103"
                                 z3="0.085942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.44321"
                                 y3="0.969259"
                                 z3="0.326177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.739132"
                                 y3="-0.417272"
                                 z3="0.294769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.367384"
                                 y3="-1.151542"
                                 z3="1.398583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.638827"
                                 y3="-1.869211"
                                 z3="0.94337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.544452"
                                 y3="-1.334313"
                                 z3="-0.761652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.827741"
                                 y3="0.506681"
                                 z3="0.256906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.814603"
                                 y3="0.473169"
                                 z3="1.729582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.024915"
                                 y3="1.515225"
                                 z3="-1.068732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.6541"
                                 y3="2.244913"
                                 z3="0.508911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.42674"
                                 y3="-2.857188"
                                 z3="-0.570196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.154731"
                                 y3="-1.450585"
                                 z3="-1.643055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.832428"
                                 y3="-2.9164"
                                 z3="-0.336828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.846992"
                                 y3="2.439507"
                                 z3="0.156401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.945347"
                                 y3="-2.41526"
                                 z3="0.043632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.235269"
                                 y3="1.708719"
                                 z3="0.479216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.768437"
                                 y3="-0.771224"
                                 z3="0.423425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.290985 0.000000 4.465933 3.174856 0.000000 3.706535 1.482339 2.498404 0.000000 4.610736 2.377060 3.853976 1.551173 0.000000 4.185891 2.379734 4.920823 2.444756 1.547444 0.000000 2.720383 1.488729 4.584849 2.472549 2.423294 1.544333 0.000000 4.314897 2.504151 1.456617 1.545372 2.571604 3.780071 3.655763 0.000000 1.281687 1.386944 3.232983 2.583190 3.738923 3.688504 2.478117 3.119276 0.000000 2.421876 2.537087 2.529148 3.110531 4.572856 4.884213 3.892324 3.119230 1.514540 0.000000 3.773828 3.199541 1.397947 3.103065 4.625851 5.354307 4.681136 2.552604 2.676136 1.439981 0.000000 2.731615 3.721266 3.780719 4.478140 5.910581 6.028837 4.891050 4.535302 2.448275 1.428678 2.453885 0.000000 4.871200 4.603278 2.394374 4.462906 5.983757 6.750014 6.081211 3.791759 3.930174 2.469780 1.433812 2.786509 0.000000 4.123994 4.976142 4.258886 5.502265 7.011788 7.283198 6.234687 5.328865 3.785282 2.490612 2.866898 1.401930 2.437663 0.000000 5.022434 5.329839 3.703408 5.486558 7.034233 7.589503 6.738606 5.016008 4.367052 2.866812 2.480147 2.426080 1.399896 1.418106 0.000000 4.146992 2.140772 2.616620 1.109276 2.204709 2.955375 3.146488 2.167799 2.994971 3.227187 3.099950 4.477826 4.287830 5.365601 5.275800 0.000000 5.584734 3.317034 4.263527 2.211372 1.103233 2.230018 3.405504 3.082305 4.645294 5.311060 5.173414 6.651522 6.428115 7.654612 7.547389 2.425225 0.000000 4.944019 2.868064 4.057098 2.184943 1.108055 2.189294 2.828038 2.617377 4.135135 4.969880 4.951470 6.340639 6.311714 7.437556 7.416709 3.072400 1.789447 0.000000 4.928010 3.329802 5.847741 3.419120 2.222360 1.102951 2.211810 4.592852 4.591720 5.866154 6.349384 6.995734 7.763360 8.284166 8.616637 4.003399 2.744015 2.464458 0.000000 4.537421 2.854210 5.312757 2.856199 2.190769 1.105414 2.186223 4.349442 4.052483 5.156535 5.649793 6.198881 6.969359 7.408880 7.740187 2.956032 2.477049 3.089695 1.787832 0.000000 2.899952 2.141644 4.975773 3.116615 2.927265 2.214502 1.108160 3.959288 2.886012 4.315865 5.107665 5.283699 6.511032 6.639314 7.165613 3.993332 3.984953 2.912745 2.454518 3.088697 0.000000 2.509474 2.131475 5.296181 3.303547 3.381242 2.235525 1.102377 4.561125 2.674291 4.128656 5.147121 4.857942 6.467399 6.232004 6.928672 3.739393 4.252582 3.901015 2.794578 2.444562 1.777331 0.000000 5.386843 3.424321 2.075698 2.173383 2.698329 4.157316 4.388603 1.105872 4.195753 4.166546 3.404553 5.567017 4.453796 6.257923 5.778200 2.605540 2.856625 2.615435 4.854536 4.699164 4.681954 5.357454 0.000000 4.130034 2.615739 2.142273 2.160855 2.878268 3.922868 3.569750 1.111877 3.119711 3.321725 2.988258 4.681458 4.235303 5.556490 5.364028 3.063692 3.610481 2.549736 4.575123 4.706424 3.552951 4.531641 1.789846 0.000000 5.462302 4.164683 1.018908 3.318952 4.534501 5.745419 5.544476 2.125002 4.240720 3.399961 2.056866 4.508067 2.485880 4.728013 3.885033 3.311427 4.767350 4.673387 6.641350 6.111803 5.920649 6.285722 2.271962 2.793501 0.000000 2.268724 3.868831 4.661189 4.908750 6.203055 6.051246 4.767021 5.192964 2.521232 2.145639 3.425382 1.094558 3.880467 2.176778 3.429362 4.977034 7.019870 6.644713 6.949675 6.196374 5.107908 4.519067 6.268990 5.232704 5.473422 0.000000 5.864228 5.324299 2.571813 4.913011 6.357604 7.312669 6.810983 4.022822 4.840390 3.458581 2.180420 3.884922 1.098480 3.432589 2.164514 4.693881 6.667761 6.628304 8.306872 7.542040 7.233954 7.299829 4.437030 4.537196 2.204612 4.978741 0.000000 4.721520 5.878851 5.352938 6.514588 8.001451 8.159219 7.039850 6.407531 4.617749 3.475483 3.961166 2.172141 3.434307 1.094339 2.190892 6.357362 8.661316 8.445345 9.145079 8.239566 7.425891 6.910267 7.348953 6.598282 5.799739 2.518358 4.342906 0.000000 6.084491 6.412471 4.557141 6.493976 8.039883 8.647399 7.829525 5.941659 5.462281 3.962742 3.465424 3.426550 2.162811 2.189740 1.096040 6.224458 8.494587 8.415794 9.682324 8.770584 8.257767 8.012393 6.612016 6.309976 4.546640 4.349130 2.484101 2.537222 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2479918 0.4453836 0.3419893</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7021 NPrTT= 35868 LenC2= 6584 LenP2D= 22474.</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= 178 RedAO= T EigKep= 6.66D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">-649.258783624686</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.207536821316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051246803369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.435664474089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228127652773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.482187209120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046522735031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.545889571748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063702362628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550037212640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004147640891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550544839268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000507626628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550627995229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083155962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550632813546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004818317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715694441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082880895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715871712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715847102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715952249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715955054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715955292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715955347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.550715955350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-649.550715955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.472769962536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.510796505753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.215071072433e+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=129890078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116152 IEndB=      116152 NGot=  2818572288 MDV=  2691549791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549791 LenY=  2691517666</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.04107003e+00 -2.06877665e+00 4.88137519e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011155527 0.058824341 -0.017064246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004648911 0.008727644 0.004893067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003847592 -0.013166591 -0.002954738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004915756 -0.001393040 -0.000401982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004054890 -0.004607643 0.003277169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006731210 0.001325323 0.004677339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002888452 0.014667909 -0.007848820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008098554 -0.010188371 0.001488243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004276324 -0.043491386 0.010746154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010487618 0.008943386 0.003490375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011042376 -0.011350296 0.004409916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005354676 0.003554953 0.001856303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011662161 -0.008275744 0.000505077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002813391 0.022769023 0.003129945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566944 -0.020403740 -0.002076046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004956705 -0.009996277 0.004343523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000250952 -0.005502157 0.003120284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000273049 -0.002866378 -0.006294026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005840478 0.001773974 -0.001034632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320026 0.002315797 0.005692047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007646933 0.005887486 -0.007027530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001668764 0.006216028 -0.001040358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002466848 -0.006225497 0.000805966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009228694 0.007247355 -0.005498130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004476339 -0.001295298 0.000677225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008037583 0.001794678 -0.003340550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532712 -0.006414078 -0.001152427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003903647 0.004938947 0.001764749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005968246 -0.003810345 0.000856102</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058824341</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010422643</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565254608521</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565377135398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122526877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565375474404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001660994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565377916355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002441951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565357862197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000020054158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565357430228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000431969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565358099244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000669016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565358150905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565358177741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565358178218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565358178272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565358178288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-649.565358178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.463113558743e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.479301130786e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.199943478896e+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=129890078.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116152 IEndB=      116152 NGot=  2818572288 MDV=  2691549791</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549791 LenY=  2691517666</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=  15931 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.463113558743D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1643.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T12:23:46.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.265227 -0.173062 -0.406516 -0.044457 -0.494204 -0.460172 -0.374549 -0.493179 0.152622 0.076688 0.372149 -0.333496 -0.453790 -0.273217 -0.219188 0.275965 0.237881 0.223499 0.237190 0.226203 0.229343 0.260008 0.222351 0.245432 0.294357 0.267326 0.207866 0.232650 0.229526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="178">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="178">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13250 0.85922 0.96770 0.87169 1.31407 1.01941 1.04588 0.47020 0.23872 0.39481 1.15922 0.83099 0.82159 0.71327 0.95744 0.94775 1.16819 0.09634 0.10048 0.40084 1.15904 0.83127 0.80962 0.73077 0.95681 0.96352 1.21272 0.12408 0.15097 0.47506 1.17438 0.81414 0.73588 0.54735 0.89678 0.77380 0.91726 0.03537 -0.01525 0.15192 1.17429 0.81421 0.72392 0.64422 0.84611 0.89213 0.92552 0.08810 0.14557 0.21534 1.17428 0.81424 0.72322 0.63635 0.90735 0.83953 0.91838 0.18163 0.06270 0.20111 1.17434 0.81425 0.73640 0.61562 0.76882 0.91092 0.94738 0.04407 0.12326 0.21676 1.17431 0.81421 0.73309 0.63305 0.78298 0.93970 0.91798 0.07912 0.21039 0.17764 1.17450 0.81398 0.78470 0.26127 0.88377 0.85607 0.75822 0.06180 0.05605 0.17588 1.17429 0.81393 0.74283 0.47920 0.89267 0.88740 0.84016 -0.01104 -0.14439 0.25033 1.17441 0.81393 0.76441 0.33857 0.89423 0.88312 0.78435 -0.08936 -0.12282 0.18159 1.17442 0.81398 0.75665 0.56902 0.91358 0.95795 0.72737 0.00125 0.18280 0.22004 1.17431 0.81411 0.74429 0.54168 0.89561 0.92244 0.81694 0.07575 0.18130 0.27391 1.17436 0.81418 0.74781 0.53387 0.92379 0.91223 0.78861 0.08994 0.03866 0.25947 1.17444 0.81412 0.75819 0.52018 0.93191 0.92039 0.74642 0.12508 -0.01741 0.23691 0.51496 0.23067 0.51435 0.25533 0.51367 0.26998 0.51350 0.25751 0.51404 0.26196 0.51313 0.25648 0.51107 0.22815 0.51475 0.26905 0.51062 0.25658 0.50079 0.20479 0.50874 0.21341 0.51629 0.27992 0.51588 0.25544 0.51641 0.25962</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.314199 -0.196138 -0.413866 -0.031630 -0.469418 -0.458796 -0.351818 -0.462473 0.173765 0.074623 0.377574 -0.317041 -0.440351 -0.282903 -0.210220 0.254367 0.230318 0.216352 0.228996 0.224001 0.230384 0.260781 0.216192 0.232801 0.294419 0.277848 0.203783 0.228679 0.223972</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">-9.64168768e-01 -2.19828875e+00 2.80572162e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4507 -5.5875 0.7131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1428</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.6396 -87.0512 -91.2035</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4975 0.3015 3.8364</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6585 -2.7531 -6.9054 0.4975 0.3015 3.8364</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">12.6633 -45.0432 -11.2790 16.6846 4.1919 3.2034 -9.1891 1.8173 1.7362 0.9782</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2860.4117 -1022.8847 -189.1827 -14.2982 46.4085 4.2404 19.8754 4.2569 -14.8464 -639.9779 -575.7187 -217.9153 -2.4520 1.5341 3.6722</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">-649.5653582</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.95E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.145E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.1808753,-2.0468932,-5.1339821,0.3699105,0.2241623,2.8522631</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9641688 -2.1982888 0.2805722</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.34004298"
                        y3="2.41745647"
                        z3="-0.44650843">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004092 0.000193521 -0.000068080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000067933 0.000043162 0.000222466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000061937 0.000020235 -0.000027894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000078673 0.000088282 -0.000000703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006903 -0.000006648 -0.000039262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000027208 0.000011691 -0.000007740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000036798 -0.000025042 0.000018413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000114978 -0.000072971 -0.000040142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000045837 -0.000356113 0.000007297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000115403 0.000065637 -0.000033252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026377 0.000043811 -0.000014233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000120065 0.000046408 0.000021315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000016293 -0.000004592 0.000010089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000093388 0.000013252 -0.000013915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011252 -0.000033601 -0.000003146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018332 0.000002186 -0.000041564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001208 0.000002814 -0.000002366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009629 -0.000016750 0.000020511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010577 0.000002451 0.000000803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002580 -0.000018895 -0.000018071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019089 -0.000017590 -0.000012874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000023191 -0.000018948 -0.000016922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015178 0.000013005 0.000000124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001393 -0.000004136 0.000010459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015208 0.000005676 0.000014233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000020345 -0.000005871 0.000007187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011142 0.000013006 0.000007833</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003570 -0.000003947 -0.000006458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008555 0.000019970 0.000005892</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.50411519"
                        y3="0.50883574"
                        z3="0.05420464"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.43542586"
                        y3="-1.97845631"
                        z3="-0.30810721"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.72359578"
                        y3="-0.92198344"
                        z3="0.37344388"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.26447366"
                        y3="-1.07275898"
                        z3="0.27805334"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.80562982"
                        y3="0.33281492"
                        z3="0.63315122"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.77427428"
                        y3="1.28230883"
                        z3="-0.01471681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.98158278"
                        y3="-1.84601849"
                        z3="-0.61839851"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30392453"
                        y3="1.16592717"
                        z3="-0.17248063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.03105303"
                        y3="0.46419712"
                        z3="-0.03376418"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34501887"
                        y3="-0.94011964"
                        z3="-0.08730405"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11283329"
                        y3="1.37772216"
                        z3="0.15687649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71008568"
                        y3="-1.34310268"
                        z3="0.08594216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44321031"
                        y3="0.96925907"
                        z3="0.3261775"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73913188"
                        y3="-0.41727178"
                        z3="0.2947693"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.36738443"
                        y3="-1.15154244"
                        z3="1.39858287"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.63882656"
                        y3="-1.86921141"
                        z3="0.94336953"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54445159"
                        y3="-1.33431346"
                        z3="-0.76165171"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.82774106"
                        y3="0.50668147"
                        z3="0.25690589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.81460345"
                        y3="0.47316862"
                        z3="1.72958167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.02491473"
                        y3="1.51522495"
                        z3="-1.06873234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.65410023"
                        y3="2.24491273"
                        z3="0.50891086"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.42674038"
                        y3="-2.85718767"
                        z3="-0.57019636"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15473088"
                        y3="-1.45058455"
                        z3="-1.64305512"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.83242828"
                        y3="-2.91640012"
                        z3="-0.33682837"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.84699231"
                        y3="2.43950659"
                        z3="0.15640112"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.9453467"
                        y3="-2.41526011"
                        z3="0.0436324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.23526893"
                        y3="1.70871878"
                        z3="0.47921589"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.76843716"
                        y3="-0.77122356"
                        z3="0.42342495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145793</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14N2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.34004"
                        y3="2.41746"
                        z3="-0.44651"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.50412"
                        y3="0.50884"
                        z3="0.05421"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.43543"
                        y3="-1.97846"
                        z3="-0.30811"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.7236"
                        y3="-0.92198"
                        z3="0.37344"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.26447"
                        y3="-1.07276"
                        z3="0.27805"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.80563"
                        y3="0.33282"
                        z3="0.63315"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.77427"
                        y3="1.28231"
                        z3="-0.01472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.98158"
                        y3="-1.84602"
                        z3="-0.6184"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.30393"
                        y3="1.16593"
                        z3="-0.17248"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.03105"
                        y3="0.4642"
                        z3="-0.03376"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34502"
                        y3="-0.94012"
                        z3="-0.0873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11283"
                        y3="1.37772"
                        z3="0.15688"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.71009"
                        y3="-1.3431"
                        z3="0.08594"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44321"
                        y3="0.96926"
                        z3="0.32618"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73913"
                        y3="-0.41727"
                        z3="0.29477"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.36738"
                        y3="-1.15154"
                        z3="1.39858"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.63883"
                        y3="-1.86921"
                        z3="0.94337"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.54445"
                        y3="-1.33431"
                        z3="-0.76165"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.82774"
                        y3="0.50668"
                        z3="0.25691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.8146"
                        y3="0.47317"
                        z3="1.72958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.02492"
                        y3="1.51523"
                        z3="-1.06873"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6541"
                        y3="2.24491"
                        z3="0.50891"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.42674"
                        y3="-2.85719"
                        z3="-0.5702"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.15473"
                        y3="-1.45059"
                        z3="-1.64306"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.83243"
                        y3="-2.9164"
                        z3="-0.33683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.84699"
                        y3="2.43951"
                        z3="0.1564"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.94535"
                        y3="-2.41526"
                        z3="0.04363"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.23527"
                        y3="1.70872"
                        z3="0.47922"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.76844"
                        y3="-0.77122"
                        z3="0.42343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 14 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;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-23523.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=000145793-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000145793</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000332 0.000063 0.011751 0.002666</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">-1.890421e-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">983.4809580327</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.340043"
                                 y3="2.417456"
                                 z3="-0.446508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.504115"
                                 y3="0.508836"
                                 z3="0.054205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.435426"
                                 y3="-1.978456"
                                 z3="-0.308107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.723596"
                                 y3="-0.921983"
                                 z3="0.373444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.264474"
                                 y3="-1.072759"
                                 z3="0.278053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.80563"
                                 y3="0.332815"
                                 z3="0.633151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.774274"
                                 y3="1.282309"
                                 z3="-0.014717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.981583"
                                 y3="-1.846018"
                                 z3="-0.618399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.303925"
                                 y3="1.165927"
                                 z3="-0.172481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.031053"
                                 y3="0.464197"
                                 z3="-0.033764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.345019"
                                 y3="-0.94012"
                                 z3="-0.087304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.112833"
                                 y3="1.377722"
                                 z3="0.156876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.710086"
                                 y3="-1.343103"
                                 z3="0.085942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.44321"
                                 y3="0.969259"
                                 z3="0.326177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.739132"
                                 y3="-0.417272"
                                 z3="0.294769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.367384"
                                 y3="-1.151542"
                                 z3="1.398583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.638827"
                                 y3="-1.869211"
                                 z3="0.94337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.544452"
                                 y3="-1.334313"
                                 z3="-0.761652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.827741"
                                 y3="0.506681"
                                 z3="0.256906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.814603"
                                 y3="0.473169"
                                 z3="1.729582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.024915"
                                 y3="1.515225"
                                 z3="-1.068732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.6541"
                                 y3="2.244913"
                                 z3="0.508911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.42674"
                                 y3="-2.857188"
                                 z3="-0.570196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.154731"
                                 y3="-1.450585"
                                 z3="-1.643055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.832428"
                                 y3="-2.9164"
                                 z3="-0.336828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.846992"
                                 y3="2.439507"
                                 z3="0.156401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.945347"
                                 y3="-2.41526"
                                 z3="0.043632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.235269"
                                 y3="1.708719"
                                 z3="0.479216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.768437"
                                 y3="-0.771224"
                                 z3="0.423425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.290984 0.000000 4.465932 3.174856 0.000000 3.706534 1.482339 2.498404 0.000000 4.610736 2.377060 3.853976 1.551173 0.000000 4.185891 2.379734 4.920823 2.444756 1.547444 0.000000 2.720383 1.488729 4.584849 2.472549 2.423294 1.544334 0.000000 4.314896 2.504151 1.456618 1.545373 2.571604 3.780070 3.655763 0.000000 1.281686 1.386943 3.232983 2.583190 3.738923 3.688503 2.478116 3.119275 0.000000 2.421876 2.537087 2.529148 3.110531 4.572856 4.884213 3.892324 3.119230 1.514541 0.000000 3.773828 3.199541 1.397947 3.103066 4.625852 5.354307 4.681136 2.552605 2.676136 1.439982 0.000000 2.731615 3.721266 3.780719 4.478139 5.910581 6.028837 4.891049 4.535302 2.448275 1.428678 2.453885 0.000000 4.871200 4.603279 2.394374 4.462907 5.983758 6.750014 6.081211 3.791759 3.930175 2.469780 1.433812 2.786509 0.000000 4.123993 4.976141 4.258885 5.502265 7.011789 7.283198 6.234687 5.328865 3.785282 2.490612 2.866897 1.401930 2.437663 0.000000 5.022434 5.329839 3.703408 5.486558 7.034233 7.589504 6.738606 5.016008 4.367053 2.866812 2.480147 2.426080 1.399896 1.418106 0.000000 4.146991 2.140772 2.616620 1.109276 2.204710 2.955376 3.146488 2.167800 2.994971 3.227186 3.099950 4.477826 4.287830 5.365600 5.275800 0.000000 5.584734 3.317034 4.263527 2.211372 1.103233 2.230017 3.405505 3.082305 4.645294 5.311060 5.173415 6.651522 6.428115 7.654612 7.547390 2.425226 0.000000 4.944019 2.868065 4.057099 2.184943 1.108054 2.189293 2.828038 2.617377 4.135135 4.969880 4.951470 6.340639 6.311714 7.437556 7.416710 3.072401 1.789448 0.000000 4.928010 3.329802 5.847741 3.419119 2.222359 1.102951 2.211810 4.592851 4.591720 5.866154 6.349384 6.995733 7.763360 8.284166 8.616637 4.003399 2.744014 2.464457 0.000000 4.537421 2.854210 5.312757 2.856198 2.190770 1.105414 2.186223 4.349442 4.052483 5.156535 5.649793 6.198880 6.969359 7.408880 7.740186 2.956032 2.477049 3.089696 1.787833 0.000000 2.899952 2.141644 4.975773 3.116614 2.927265 2.214501 1.108160 3.959288 2.886011 4.315866 5.107665 5.283699 6.511033 6.639314 7.165613 3.993332 3.984953 2.912745 2.454518 3.088697 0.000000 2.509473 2.131475 5.296181 3.303546 3.381242 2.235526 1.102377 4.561125 2.674290 4.128656 5.147122 4.857942 6.467399 6.232004 6.928672 3.739393 4.252583 3.901015 2.794579 2.444562 1.777331 0.000000 5.386843 3.424322 2.075698 2.173384 2.698329 4.157317 4.388603 1.105872 4.195753 4.166546 3.404553 5.567017 4.453796 6.257923 5.778199 2.605541 2.856626 2.615436 4.854536 4.699164 4.681954 5.357455 0.000000 4.130034 2.615739 2.142273 2.160855 2.878268 3.922868 3.569750 1.111876 3.119711 3.321725 2.988258 4.681458 4.235303 5.556490 5.364028 3.063692 3.610481 2.549737 4.575122 4.706424 3.552951 4.531641 1.789846 0.000000 5.462302 4.164683 1.018908 3.318952 4.534501 5.745419 5.544476 2.125003 4.240719 3.399961 2.056865 4.508067 2.485880 4.728013 3.885033 3.311427 4.767351 4.673388 6.641349 6.111802 5.920648 6.285722 2.271961 2.793500 0.000000 2.268724 3.868831 4.661189 4.908749 6.203055 6.051246 4.767021 5.192964 2.521233 2.145639 3.425383 1.094559 3.880468 2.176779 3.429362 4.977033 7.019870 6.644713 6.949675 6.196373 5.107908 4.519066 6.268991 5.232705 5.473423 0.000000 5.864228 5.324299 2.571813 4.913011 6.357605 7.312670 6.810983 4.022822 4.840390 3.458581 2.180420 3.884922 1.098480 3.432589 2.164514 4.693882 6.667762 6.628304 8.306872 7.542040 7.233954 7.299829 4.437029 4.537196 2.204613 4.978741 0.000000 4.721520 5.878850 5.352938 6.514588 8.001452 8.159220 7.039850 6.407531 4.617750 3.475483 3.961166 2.172141 3.434307 1.094340 2.190893 6.357362 8.661317 8.445345 9.145079 8.239565 7.425891 6.910267 7.348954 6.598283 5.799740 2.518358 4.342906 0.000000 6.084491 6.412471 4.557141 6.493976 8.039883 8.647399 7.829525 5.941659 5.462281 3.962742 3.465424 3.426551 2.162810 2.189741 1.096040 6.224458 8.494587 8.415795 9.682324 8.770584 8.257767 8.012393 6.612015 6.309975 4.546640 4.349131 2.484100 2.537223 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14N2O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.248439"
                                 y3="2.425509"
                                 z3="-0.543448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-1.399301"
                                 y3="0.519319"
                                 z3="-0.004409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.566317"
                                 y3="-1.957923"
                                 z3="-0.286069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.608427"
                                 y3="-0.904927"
                                 z3="0.349314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.146924"
                                 y3="-1.072655"
                                 z3="0.244283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.704217"
                                 y3="0.336316"
                                 z3="0.55862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.675876"
                                 y3="1.278734"
                                 z3="-0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.8490"
                                 y3="-1.846838"
                                 z3="-0.612066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.203236"
                                 y3="1.181756"
                                 z3="-0.237254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.136862"
                                 y3="0.496447"
                                 z3="-0.068957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.464254"
                                 y3="-0.905744"
                                 z3="-0.083871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.208396"
                                 y3="1.424722"
                                 z3="0.107787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.831367"
                                 y3="-1.291253"
                                 z3="0.11158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.540908"
                                 y3="1.033306"
                                 z3="0.29913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.849894"
                                 y3="-0.350713"
                                 z3="0.305727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.259366"
                                 y3="-1.104945"
                                 z3="1.383066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.519887"
                                 y3="-1.855426"
                                 z3="0.926405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.41509"
                                 y3="-1.363218"
                                 z3="-0.790823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.724457"
                                 y3="0.490873"
                                 z3="0.169103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.72437"
                                 y3="0.504433"
                                 z3="1.65099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.919146"
                                 y3="1.482372"
                                 z3="-1.165976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.569323"
                                 y3="2.255444"
                                 z3="0.395718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.285215"
                                 y3="-2.860621"
                                 z3="-0.541973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.016548"
                                 y3="-1.479262"
                                 z3="-1.647963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.972207"
                                 y3="-2.892495"
                                 z3="-0.287351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.932775"
                                 y3="2.483588"
                                 z3="0.077873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.076892"
                                 y3="-2.361866"
                                 z3="0.098721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.324692"
                                 y3="1.783883"
                                 z3="0.440187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.881223"
                                 y3="-0.691521"
                                 z3="0.452405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 14 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.1411999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;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">1.2479920 0.4453836 0.3419893</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= 7021 NPrTT= 35868 LenC2= 6584 LenP2D= 22474.</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= 178 RedAO= T EigKep= 6.66D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29.</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">-649.286471059597</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.169308290329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117162769268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.447431958834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.278123668504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.507757226763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060325267929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.558226353536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050469126773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.564732757794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006506404258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565320248476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000587490682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565395554647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075306171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565402276678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006722031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362238061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040038617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362185885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362464126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000278241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362525904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362561776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362563356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362563381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.565362563361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-649.565362563</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.463113507167e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.479301206839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.199943535526e+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=129890374.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116448 IEndB=      116448 NGot=  2818572288 MDV=  2691549495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2691549495 LenY=  2691517370</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=  15931 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 2818571816 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=129782513.</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= 15931 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 3.59D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.29D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 4.33D-01 6.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 2.28D-04 1.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 2.87D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 3.81D-12 2.76D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 1.36D-15 2.92D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 90 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 143.86 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">198.293 5.170 152.409 7.747 -0.027 80.879</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">325.432 18.042 333.585 21.811 -6.763 135.572</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">PT1202.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T12:26:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.70799 -14.01998 -14.01987 -9.98370 -9.95440 -9.95004 -9.94697 -9.92615 -9.91378 -9.90810 -9.90774 -9.90229 -9.89903 -9.89089 -9.88784 -0.92718 -0.86997 -0.84817 -0.76288 -0.72508 -0.70545 -0.67763 -0.66187 -0.60901 -0.59110 -0.55339 -0.54451 -0.52997 -0.49704 -0.48488 -0.46974 -0.44180 -0.43105 -0.40890 -0.40069 -0.38989 -0.38253 -0.37545 -0.36588 -0.36370 -0.34878 -0.34070 -0.32743 -0.32386 -0.31516 -0.30593 -0.30240 -0.29665 -0.29296 -0.26065 -0.21618 -0.19242 -0.18333 -0.17065</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.05247 -0.01892 0.02327 0.04185 0.07293 0.07540 0.09913 0.10327 0.10775 0.10962 0.11650 0.12120 0.13249 0.14244 0.14594 0.14839 0.15648 0.16021 0.16266 0.17619 0.19013 0.20002 0.20486 0.20877 0.21382 0.22402 0.23280 0.24319 0.24747 0.25964 0.26938 0.27387 0.27988 0.28546 0.28914 0.30467 0.30862 0.31721 0.33270 0.33664 0.34928 0.35485 0.36344 0.36983 0.37526 0.38198 0.38656 0.39408 0.39947 0.40948 0.41501 0.42459 0.42914 0.44458 0.45353 0.45702 0.46142 0.48558 0.48858 0.50169 0.52043 0.53012 0.53942 0.54349 0.57960 0.59829 0.61453 0.63511 0.65337 0.66150 0.67512 0.71148 0.73682 0.76099 0.78040 0.80583 0.83549 0.85517 0.89039 0.90317 0.90674 0.91837 0.92171 0.95510 0.95770 0.97997 0.98951 1.01292 1.02372 1.03451 1.06167 1.08824 1.11227 1.11720 1.13287 1.14115 1.14591 1.17165 1.20358 1.21081 1.24308 1.26688 1.27822 1.34127 1.42676 1.46588 1.50800 1.57507 1.73388 22.30082 22.48775 22.52530 22.54221 22.58621 22.60561 22.61121 22.62616 22.66011 22.68248 22.70421 22.78707 31.52072 31.55437 41.59327</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O N N C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.314210 -0.196157 -0.413871 -0.031580 -0.469431 -0.458802 -0.351798 -0.462543 0.173781 0.074675 0.377592 -0.317055 -0.440410 -0.282905 -0.210201 0.254366 0.230317 0.216357 0.228998 0.223995 0.230382 0.260772 0.216198 0.232816 0.294425 0.277851 0.203794 0.228679 0.223966</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.314210 -0.196157 -0.119446 0.222785 -0.022757 -0.005809 0.139356 -0.013529 0.173781 0.074675 0.377592 -0.039204 -0.236616 -0.054226 0.013765</array>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.46283460e-01 -2.19943839e+00 3.28186351e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98292842e+02 5.17041189e+00 1.52408674e+02 7.74729576e+00 -2.73142543e-02 8.08793846e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0009 -0.0005 -0.0004 3.3248 8.5967 12.8736 43.8313 75.0615 119.8892</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">43.7689 75.0552 119.8861 156.1617 191.3941 239.2885 255.4324 265.1781 307.1042 335.2044 389.5182 397.9320 441.7333 448.8631 521.2109 532.1861 561.3795 580.3999 614.4834 640.4192 680.8019 706.7904 752.7255 766.8230 820.0372 853.5108 858.0339 880.9342 886.1998 926.9165 945.8349 960.2886 984.6439 992.0732 1036.2160 1042.1786 1083.0399 1106.1584 1112.2598 1119.7634 1143.0214 1173.1159 1174.0972 1178.2737 1194.3272 1228.7839 1245.4107 1266.1276 1279.8660 1291.9640 1310.3536 1320.2852 1328.8187 1338.6423 1354.4827 1375.6009 1403.7426 1415.2232 1457.7569 1466.7693 1476.3152 1487.4731 1495.8449 1509.3615 1527.1812 1582.3991 1620.9216 2937.7316 2972.3999 2984.1078 2990.6487 3011.9277 3039.8874 3070.7185 3071.8127 3088.2496 3101.8809 3135.8417 3152.0589 3170.3135 3568.8971</array>
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                        <array dataType="xsd:double" id="a1.37" size="3">0.000050818 -0.000332068 0.000009997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000131700 0.000022010 -0.000037154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000053189 0.000080391 -0.000015111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000108488 0.000053087 0.000028274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000019879 -0.000004953 0.000002859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000071765 -0.000018243 -0.000015529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000013271 -0.000028613 -0.000010429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000025049 -0.000022192 -0.000053391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001336 -0.000001463 -0.000006916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000016334 -0.000045378 0.000019857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000003460 0.000013199 0.000000357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000029588 -0.000029391 -0.000021799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000019012 -0.000014752 -0.000007612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000027008 -0.000011124 -0.000012654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000025049 0.000022769 -0.000005141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000011305 -0.000016718 -0.000000356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000017461 0.000009206 0.000015531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000014556 -0.000006081 0.000013313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000015549 0.000005901 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000004275 -0.000003209 -0.000004516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000009291 0.000021224 0.000006294</array>
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                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-1.504115"
                        y3="0.508836"
                        z3="0.054205"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.435426"
                        y3="-1.978456"
                        z3="-0.308107"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.723596"
                        y3="-0.921983"
                        z3="0.373444"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.264474"
                        y3="-1.072759"
                        z3="0.278053"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.80563"
                        y3="0.332815"
                        z3="0.633151"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.774274"
                        y3="1.282309"
                        z3="-0.014717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.981583"
                        y3="-1.846018"
                        z3="-0.618399"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.303925"
                        y3="1.165927"
                        z3="-0.172481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.031053"
                        y3="0.464197"
                        z3="-0.033764"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.345019"
                        y3="-0.94012"
                        z3="-0.087304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.112833"
                        y3="1.377722"
                        z3="0.156876"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.710086"
                        y3="-1.343103"
                        z3="0.085942"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.44321"
                        y3="0.969259"
                        z3="0.326177"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.739132"
                        y3="-0.417272"
                        z3="0.294769"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.367384"
                        y3="-1.151542"
                        z3="1.398583"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.638827"
                        y3="-1.869211"
                        z3="0.94337"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.544452"
                        y3="-1.334313"
                        z3="-0.761652"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.827741"
                        y3="0.506681"
                        z3="0.256906"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.814603"
                        y3="0.473169"
                        z3="1.729582"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.024915"
                        y3="1.515225"
                        z3="-1.068732"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.6541"
                        y3="2.244913"
                        z3="0.508911"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.42674"
                        y3="-2.857188"
                        z3="-0.570196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.154731"
                        y3="-1.450585"
                        z3="-1.643055"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.832428"
                        y3="-2.9164"
                        z3="-0.336828"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.846992"
                        y3="2.439507"
                        z3="0.156401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.945347"
                        y3="-2.41526"
                        z3="0.043632"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.235269"
                        y3="1.708719"
                        z3="0.479216"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.768437"
                        y3="-0.771224"
                        z3="0.423425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.1411999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14N2O/c15-12-10-5-1-2-6-11(10)13-8-9-4-3-7-14(9)12/h1-2,5-6,9,13H,3-4,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,6,5,12,13,7,8,4,10,11,9,3,2,1/CRV:1.3,2.3,5.3,6.3,10.3,11.3,12.3,15.1/rA:29O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2s6;s3s4;s1s2;s9;s3s10;s10;s11;s12;s13s14;s4;s5;s5;s6;s6;s7;s7;s8;s8;s3;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
