<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9758"
                        y3="-0.1334"
                        z3="0.6106"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.3490"
                        y3="-0.8350"
                        z3="-1.3209"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.0746"
                        y3="-0.1656"
                        z3="0.8144"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.5946"
                        y3="-0.6509"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3271"
                        y3="0.1233"
                        z3="0.3127"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.2591"
                        y3="-0.9143"
                        z3="0.3079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.9979"
                        y3="0.6503"
                        z3="-0.2969"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7304"
                        y3="1.4244"
                        z3="0.0127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0658"
                        y3="1.6880"
                        z3="-0.2920"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9581"
                        y3="0.7048"
                        z3="0.0037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.5914"
                        y3="-1.7600"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2087"
                        y3="-0.1315"
                        z3="-0.1532"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9388"
                        y3="-1.9262"
                        z3="0.5442"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.0360"
                        y3="0.8690"
                        z3="-0.5328"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0421"
                        y3="2.2642"
                        z3="0.0325"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.3816"
                        y3="2.7022"
                        z3="-0.5190"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.1692"
                        y3="1.5580"
                        z3="0.6574"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.6585"
                        y3="1.0539"
                        z3="-0.9924"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.1270"
                        y3="-2.7068"
                        z3="-0.2981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.0260"
                        y3="-1.8789"
                        z3="0.9955"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3991"
                        y3="-1.5631"
                        z3="-0.7153"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.1600"
                        y3="-1.4213"
                        z3="-1.4862"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.6488"
                        y3="-0.8009"
                        z3="-2.0543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.8479"
                        y3="-0.7827"
                        z3="0.5428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7720.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=000047198.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000047198</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 10 12 22 23 12 24 6 7 11 6 8 13 9 14 9 15 16 12 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.361 1.4268 1.3704 1.0143 1.0146 1.2989 1.0259 1.395 1.3949 1.4912 1.3947 1.3948 1.0874 1.3949 1.0868 1.3949 1.086 1.0862 1.5126 1.0954 1.0972 1.0953 1.0945 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 12 12 22 12 6 6 7 1 1 6 4 4 5 4 4 9 5 5 9 7 7 8 1 1 1 12 12 17 4 4 4 19 19 20 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 22 23 23 24 7 11 11 6 8 8 5 13 13 9 14 14 9 15 15 8 16 16 12 17 18 17 18 18 19 20 21 20 21 21 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">117.0763 121.161 121.8723 116.9652 108.7266 119.9959 120.0165 119.9876 120.0106 119.989 120.0004 120.0019 120.3463 119.6517 120.0009 120.7009 119.2978 120.0056 122.2868 117.6856 119.9953 119.974 120.0294 106.7695 109.6587 112.6489 109.464 107.9088 110.2788 111.1243 110.069 111.1843 108.7117 106.9754 108.6744 123.5729 117.1833 119.2355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 10 5 5 5 22 22 23 23 24 24 7 7 11 11 6 6 11 11 6 6 6 7 7 7 1 1 8 8 1 1 6 6 4 4 14 14 5 5 15 15 1 1 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">5 5 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">6 8 12 17 18 3 10 3 10 2 10 5 13 5 13 9 14 9 14 19 20 21 19 20 21 4 13 4 13 9 15 9 15 8 16 8 16 7 16 7 16 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">150.0341 -29.9925 -150.4663 91.0308 -32.1894 -0.5271 -179.4707 179.0066 0.063 0.5407 179.4639 -0.009 179.8948 -179.9896 -0.0858 0.0045 -179.7936 179.9851 0.187 -31.2753 89.2088 -150.3148 148.7441 -90.7718 29.7046 179.977 0.0725 0.0036 -179.9009 -179.9671 -1.7119 0.0063 178.2615 0.0054 -179.5852 179.8063 0.2157 -0.0107 179.5796 -178.3451 1.2453 89.9685 -89.0229 -151.4015 29.6071 -31.3669 149.6417</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">119</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4316 LenP2D= 14882.</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= 144 RedAO= T EigKep= 7.06D-04 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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 26 out of a maximum of 119</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="66">0.00007 0.00045 0.00441 0.01590 0.01644 0.01966 0.02041 0.02111 0.02141 0.02157 0.02163 0.02199 0.02245 0.02385 0.02391 0.02496 0.03521 0.06720 0.06951 0.07214 0.07279 0.11351 0.13662 0.15172 0.15514 0.15758 0.16001 0.16017 0.16044 0.16070 0.16080 0.16429 0.16808 0.21021 0.22124 0.23364 0.23754 0.23946 0.24231 0.26135 0.28401 0.29073 0.33553 0.34133 0.34161 0.34241 0.34268 0.34456 0.35053 0.35166 0.35208 0.35264 0.36932 0.40369 0.42306 0.43096 0.43971 0.45074 0.45358 0.45597 0.46474 0.46798 0.48009 0.51605 0.52213 0.73368</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.50488489D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00016839 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000012 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="109">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="109">2.66122 2.77786 2.61948 1.92197 1.92835 2.48253 1.96486 2.66749 2.68909 2.87139 2.67717 2.67267 2.07002 2.66228 2.07169 2.67430 2.06644 2.07084 2.89076 2.08922 2.09133 2.08501 2.09043 2.09038 2.05654 2.11581 2.06658 2.10022 1.99235 2.07166 2.10875 2.10277 2.01256 2.16371 2.10691 2.10592 2.10773 2.06954 2.10046 2.08789 2.09483 2.06771 2.12319 2.09229 2.11371 2.09191 2.07757 1.90496 1.93231 1.92674 1.89818 1.89982 1.90133 1.94932 1.94001 1.93961 1.88134 1.88147 1.86871 2.26622 2.00347 2.01342 3.13454 -0.00710 -3.12559 1.06873 -1.03813 0.01370 -3.14108 3.11917 -0.03562 0.00380 -3.12454 -0.00035 3.14100 3.14128 -0.00055 -0.00071 -3.14144 3.14084 0.00011 -0.00198 2.09995 -2.10380 3.13965 -1.04160 1.03783 -3.14008 0.00175 0.00156 -3.13980 3.13999 -0.00296 -0.00166 3.13858 0.00059 -3.14047 3.14132 0.00025 0.00059 -3.14152 -3.13967 0.00139 0.07845 -3.07435 2.18829 -0.96452 -2.02558 1.10480</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="109">-0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="109">-0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00022 0.00017 0.00019 0.00004 0.00003 -0.00006 -0.00007 0.00003 0.00004 0.00000 0.00002 -0.00009 -0.00008 -0.00003 -0.00005 0.00007 0.00004 0.00058 0.00059 0.00059 0.00049 0.00049 0.00049 -0.00002 -0.00003 0.00006 0.00005 -0.00001 0.00000 -0.00010 -0.00009 -0.00001 0.00003 0.00001 0.00006 0.00008 0.00003 0.00006 0.00002 0.00013 0.00012 0.00014 0.00013 0.00014 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="109">-0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00008 0.00011 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00020 0.00016 -0.00024 -0.00025 -0.00022 -0.00013 -0.00005 0.00000 0.00009 0.00002 -0.00007 -0.00003 0.00010 -0.00004 0.00010 -0.00003 -0.00007 -0.00002 -0.00006 0.00001 -0.00007 -0.00009 0.00000 -0.00008 -0.00010 0.00004 -0.00009 0.00007 -0.00006 -0.00002 -0.00007 -0.00005 -0.00011 0.00004 0.00002 0.00009 0.00007 0.00000 0.00002 0.00005 0.00007 -0.00029 -0.00022 -0.00026 -0.00019 -0.00030 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="109">-0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00003 -0.00009 0.00010 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00020 0.00008 -0.00002 -0.00007 -0.00003 -0.00009 -0.00002 -0.00005 0.00002 0.00005 -0.00003 -0.00003 0.00012 -0.00013 0.00002 -0.00005 -0.00012 0.00005 -0.00002 0.00059 0.00052 0.00050 0.00048 0.00041 0.00039 0.00002 -0.00013 0.00014 -0.00001 -0.00003 -0.00007 -0.00016 -0.00020 0.00003 0.00006 0.00010 0.00013 0.00008 0.00005 0.00011 0.00008 -0.00016 -0.00010 -0.00011 -0.00005 -0.00015 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="109">2.66118 2.77783 2.61948 1.92196 1.92835 2.48253 1.96485 2.66747 2.68911 2.87138 2.67718 2.67266 2.07002 2.66229 2.07169 2.67431 2.06644 2.07084 2.89077 2.08922 2.09133 2.08501 2.09044 2.09038 2.05655 2.11581 2.06657 2.10024 1.99234 2.07167 2.10877 2.10275 2.01257 2.16371 2.10690 2.10592 2.10771 2.06955 2.10045 2.08789 2.09484 2.06771 2.12318 2.09229 2.11371 2.09192 2.07756 1.90500 1.93232 1.92672 1.89820 1.89980 1.90129 1.94935 1.93992 1.93971 1.88132 1.88147 1.86869 2.26623 2.00349 2.01340 3.13474 -0.00702 -3.12561 1.06866 -1.03816 0.01362 -3.14110 3.11911 -0.03560 0.00385 -3.12456 -0.00038 3.14112 3.14115 -0.00053 -0.00077 -3.14156 3.14089 0.00009 -0.00139 2.10047 -2.10330 3.14014 -1.04118 1.03823 -3.14006 0.00162 0.00170 -3.13981 3.13995 -0.00303 -0.00182 3.13839 0.00062 -3.14041 3.14142 0.00038 0.00067 -3.14148 -3.13956 0.00148 0.07829 -3.07445 2.18817 -0.96457 -2.02573 1.10471</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">0.000019 0.000004 0.000972 0.000168</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">-6.634394e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 10 12 22 23 12 24 6 7 11 6 8 13 9 14 9 15 16 12 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4083 1.47 1.3862 1.0171 1.0204 1.3137 1.0398 1.4116 1.423 1.5195 1.4167 1.4143 1.0954 1.4088 1.0963 1.4152 1.0935 1.0958 1.5297 1.1056 1.1067 1.1033 1.1062 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 12 12 22 12 6 6 7 1 1 6 4 4 5 4 4 9 5 5 9 7 7 8 1 1 1 12 12 17 4 4 4 19 19 20 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 22 23 23 24 7 11 11 6 8 8 5 13 13 9 14 14 9 15 15 8 16 16 12 17 18 17 18 18 19 20 21 20 21 21 3 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">117.8309 121.227 118.4065 120.3339 114.1535 118.6976 120.8227 120.4797 115.3113 123.9717 120.717 120.6604 120.7639 118.5758 120.3475 119.6273 120.0252 118.4708 121.6497 119.8794 121.1066 119.8576 119.0358 109.1462 110.7132 110.3939 108.7577 108.8514 108.9381 111.6879 111.1547 111.1313 107.7929 107.8001 107.0691 129.8449 114.7905 115.3607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">10 10 5 5 5 22 22 23 23 24 24 7 7 11 11 6 6 11 11 6 6 6 7 7 7 1 1 8 8 1 1 6 6 4 4 14 14 5 5 15 15 1 1 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">5 5 10 10 10 12 12 12 12 12 12 6 6 6 6 7 7 7 7 11 11 11 11 11 11 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 8 12 17 18 3 10 3 10 2 10 5 13 5 13 9 14 9 14 19 20 21 19 20 21 4 13 4 13 9 15 9 15 8 16 8 16 7 16 7 16 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">179.5958 -0.407 -179.0831 61.2339 -59.4804 0.7852 -179.9707 178.7151 -2.0408 0.2178 -179.0228 -0.0201 179.9661 179.9823 -0.0316 -0.0408 -179.9913 179.9568 0.0063 -0.1136 120.3185 -120.5389 179.8888 -59.6791 59.4636 -179.9134 0.1002 0.0893 -179.8971 179.9079 -0.1694 -0.0951 179.8276 0.0339 -179.9358 179.9842 0.0146 0.034 -179.9961 -179.8901 0.0798 4.4951 -176.1472 125.3795 -55.2627 -116.0572</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.9758"
                                 y3="-0.1334"
                                 z3="0.6106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.3490"
                                 y3="-0.8350"
                                 z3="-1.3209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.0746"
                                 y3="-0.1656"
                                 z3="0.8144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.5946"
                                 y3="-0.6509"
                                 z3="0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.3271"
                                 y3="0.1233"
                                 z3="0.3127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.2591"
                                 y3="-0.9143"
                                 z3="0.3079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.9979"
                                 y3="0.6503"
                                 z3="-0.2969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.7304"
                                 y3="1.4244"
                                 z3="0.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0658"
                                 y3="1.6880"
                                 z3="-0.2920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.9581"
                                 y3="0.7048"
                                 z3="0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5914"
                                 y3="-1.7600"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.2087"
                                 y3="-0.1315"
                                 z3="-0.1532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9388"
                                 y3="-1.9262"
                                 z3="0.5442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.0360"
                                 y3="0.8690"
                                 z3="-0.5328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0421"
                                 y3="2.2642"
                                 z3="0.0325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.3816"
                                 y3="2.7022"
                                 z3="-0.5190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.1692"
                                 y3="1.5580"
                                 z3="0.6574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.6585"
                                 y3="1.0539"
                                 z3="-0.9924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.1270"
                                 y3="-2.7068"
                                 z3="-0.2981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.0260"
                                 y3="-1.8789"
                                 z3="0.9955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.3991"
                                 y3="-1.5631"
                                 z3="-0.7153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.1600"
                                 y3="-1.4213"
                                 z3="-1.4862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.6488"
                                 y3="-0.8009"
                                 z3="-2.0543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.8479"
                                 y3="-0.7827"
                                 z3="0.5428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2484341 0.4306159 0.3922068</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03062 -0.02456 -0.00986 0.04367 0.08230 0.09148 0.10370 0.10662 0.11323 0.12079 0.13186 0.14194 0.15352 0.15930 0.16679 0.16934 0.18129 0.18699 0.20202 0.20827 0.22386 0.24683 0.25042 0.25514 0.26660 0.27720 0.29847 0.30808 0.31296 0.31473 0.33200 0.34640 0.35328 0.36176 0.37371 0.37755 0.38141 0.39365 0.40040 0.41464 0.42187 0.42950 0.44124 0.45328 0.46009 0.47022 0.47947 0.49698 0.50955 0.51519 0.54478 0.55740 0.58569 0.59209 0.63830 0.65783 0.65961 0.66586 0.71736 0.72055 0.76930 0.78058 0.79952 0.87177 0.87595 0.90148 0.91039 0.92624 0.95511 0.96466 0.98088 0.99463 1.02109 1.05637 1.06887 1.09268 1.11558 1.12117 1.16985 1.17972 1.18958 1.26363 1.28987 1.31148 1.37250 1.42394 1.47781 1.80178 22.29551 22.46012 22.54340 22.56466 22.60595 22.63625 22.67705 22.71033 22.80891 31.43665 31.53351 41.57490</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.78541 -14.02003 -13.95966 -9.97269 -9.95659 -9.95594 -9.90792 -9.89968 -9.89410 -9.89199 -9.88924 -9.88418 -0.99203 -0.88057 -0.78429 -0.77998 -0.70710 -0.69574 -0.64917 -0.62216 -0.55429 -0.54744 -0.51957 -0.48993 -0.48303 -0.47129 -0.43800 -0.42867 -0.41216 -0.38789 -0.37843 -0.37160 -0.36281 -0.33799 -0.33202 -0.32693 -0.31251 -0.30632 -0.28450 -0.26049 -0.21799 -0.20500 -0.20273 -0.19150 -0.03062 -0.02456 -0.00986 0.04367 0.08230 0.09148 0.10370 0.10662 0.11323 0.12079 0.13186 0.14194 0.15352 0.15930 0.16679 0.16934 0.18129 0.18699 0.20202 0.20827 0.22386 0.24683 0.25042 0.25514 0.26660 0.27720 0.29847 0.30808 0.31296 0.31473 0.33200 0.34640 0.35328 0.36176 0.37371 0.37755 0.38141 0.39365 0.40040 0.41464 0.42187 0.42950 0.44124 0.45328 0.46009 0.47022 0.47947 0.49698 0.50955 0.51519 0.54478 0.55740 0.58569 0.59209 0.63830 0.65783 0.65961 0.66586 0.71736 0.72055 0.76930 0.78058 0.79952 0.87177 0.87595 0.90148 0.91039 0.92624 0.95511 0.96466 0.98088 0.99463 1.02109 1.05637 1.06887 1.09268 1.11558 1.12117 1.16985 1.17972 1.18958 1.26363 1.28987 1.31148 1.37250 1.42394 1.47781 1.80178 22.29551 22.46012 22.54340 22.56466 22.60595 22.63625 22.67705 22.71033 22.80891 31.43665 31.53351 41.57490</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="144">1.13221 0.85945 0.93938 0.88640 0.98922 1.24277 1.24484 0.14503 0.38510 0.40978 1.15908 0.83136 0.82304 0.70320 1.03549 1.11587 1.00802 0.29650 0.40719 0.25099 1.15984 0.83033 0.89398 0.77911 0.90882 0.95943 1.05091 0.10655 0.27876 0.34595 1.17438 0.81402 0.76237 0.33487 0.91306 0.91952 0.76585 -0.19302 -0.18288 0.17913 1.17438 0.81397 0.77950 0.24347 0.79501 0.96254 0.81488 -0.03626 -0.09577 0.18003 1.17428 0.81401 0.74623 0.54827 0.91799 0.92940 0.81152 0.12026 0.25311 0.24505 1.17433 0.81407 0.74921 0.53481 0.93153 0.91378 0.79927 0.21645 0.05518 0.24856 1.17427 0.81412 0.74659 0.52160 0.93261 0.91428 0.81846 0.06501 0.13561 0.27066 1.17439 0.81407 0.75520 0.51357 0.91842 0.94043 0.76289 -0.01607 0.12374 0.23491 1.17430 0.81412 0.74893 0.62912 0.81697 0.88254 0.93885 0.04576 0.13709 0.17703 1.17415 0.81430 0.72596 0.71632 0.91501 0.90816 0.93252 0.19870 0.19013 0.23456 1.17447 0.81403 0.78702 0.21937 0.89610 0.80514 0.83187 0.06989 0.14988 0.10736 0.51591 0.22386 0.52059 0.24090 0.52063 0.22796 0.52119 0.25057 0.51496 0.23548 0.51768 0.28695 0.51410 0.26160 0.51162 0.24843 0.51391 0.26265 0.49537 0.18392 0.49593 0.19338 0.51896 0.28410</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4913 -0.8249 -4.3820</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4860</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.0942 -64.2354 -74.0324</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.3478 -13.2334 1.5545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6932 3.5520 -6.2451 -5.3478 -13.2334 1.5545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.4170 9.2671 -7.4470 3.9734 -40.2420 -50.5653 1.8263 -5.7046 -1.4755 11.7171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2784.9299 -521.3172 -210.4446 -222.8991 -156.7691 -33.8538 -2.3009 -42.8534 12.6237 -540.0931 -570.4571 -127.2092 18.5270 -4.7211 -20.0696</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="0.990054"
                                 y3="-0.356575"
                                 z3="-0.201061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.357026"
                                 y3="-1.379201"
                                 z3="-0.522631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.45011"
                                 y3="0.774547"
                                 z3="-0.138857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.697724"
                                 y3="-0.64127"
                                 z3="-0.124185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.347246"
                                 y3="0.075848"
                                 z3="-0.112585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.321999"
                                 y3="-0.94865"
                                 z3="-0.197976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.08644"
                                 y3="0.717961"
                                 z3="0.038114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.731764"
                                 y3="1.427121"
                                 z3="0.050178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.111832"
                                 y3="1.731668"
                                 z3="0.12361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.047064"
                                 y3="0.662364"
                                 z3="-0.12799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.746323"
                                 y3="-1.737108"
                                 z3="-0.215755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.410167"
                                 y3="-0.017918"
                                 z3="-0.266609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.984974"
                                 y3="-1.983495"
                                 z3="-0.322164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.150791"
                                 y3="0.973887"
                                 z3="0.097362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.007697"
                                 y3="2.229621"
                                 z3="0.120608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.420147"
                                 y3="2.775666"
                                 z3="0.249615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.011761"
                                 y3="1.193623"
                                 z3="0.840922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.93009"
                                 y3="1.398716"
                                 z3="-0.945823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.286377"
                                 y3="-2.732076"
                                 z3="-0.341619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.37294"
                                 y3="-1.767184"
                                 z3="0.695367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.426092"
                                 y3="-1.568055"
                                 z3="-1.071895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.20586"
                                 y3="-1.928645"
                                 z3="-0.6322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.442338"
                                 y3="-1.829308"
                                 z3="-0.567867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.366183"
                                 y3="0.295962"
                                 z3="-0.252262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.598408 0.000000 3.640782 2.445556 0.000000 3.699550 6.112552 7.286719 0.000000 1.408257 4.000866 4.848040 2.457466 0.000000 2.386661 4.709994 6.024129 1.411576 1.416697 0.000000 4.222515 6.799321 7.538840 1.423007 2.817482 2.438562 0.000000 2.491857 4.992169 5.226222 2.858958 1.414314 2.460537 2.459177 0.000000 3.753381 6.324835 6.636569 2.456727 2.431315 2.812714 1.408820 1.415178 0.000000 1.469982 2.457586 2.405687 4.920619 2.465149 3.735083 5.136492 2.887643 4.301527 0.000000 4.933493 7.118977 8.572971 1.519475 3.853723 2.549379 2.554849 4.378428 3.849563 6.271244 0.000000 2.444572 1.386168 1.313698 6.141269 3.761737 4.823315 6.545249 4.398191 5.805670 1.529722 7.360268 0.000000 2.561693 4.388431 6.097585 2.185012 2.165991 1.095406 3.441486 3.440212 3.907808 4.028838 2.774361 4.814961 0.000000 5.318597 7.892321 8.606453 2.183854 3.913759 3.432993 1.096290 3.449260 2.175379 6.209770 2.758827 7.634412 4.352529 0.000000 2.785122 4.965415 4.681836 3.952371 2.195245 3.459912 3.444649 1.093512 2.177239 2.584011 5.471813 4.096117 4.351068 4.344011 0.000000 4.652259 7.157863 7.166297 3.448511 3.423028 3.908554 2.173208 2.170020 1.095841 4.956269 4.726567 6.485611 5.003626 2.502942 2.491833 0.000000 2.129021 3.207559 2.661040 5.145631 2.779121 4.096657 5.182896 2.864739 4.219959 1.105565 6.546853 2.156385 4.519655 6.211137 2.368210 4.742817 0.000000 2.125885 3.151517 2.718690 5.123797 2.762340 4.079888 5.157241 2.842234 4.194244 1.106683 6.525953 2.158428 4.508426 6.184322 2.350165 4.716951 1.800331 0.000000 4.893937 6.782170 8.496513 2.182948 4.071288 2.657071 3.476626 4.896782 4.639074 6.325619 1.103338 7.226062 2.420166 3.830676 5.973526 5.606705 6.699238 6.681320 0.000000 5.617393 7.834949 9.219682 2.178462 4.500641 3.282728 2.874545 4.886514 4.204936 6.913543 1.106208 8.035054 3.544076 2.814326 5.957750 4.964835 7.039317 7.241866 1.785210 0.000000 5.617888 7.804760 9.227421 2.178150 4.501075 3.283716 2.872743 4.886531 4.203951 6.911401 1.106183 8.028596 3.546262 2.811480 5.958430 4.963680 7.261659 7.015602 1.785273 1.779239 0.000000 3.605370 1.017062 2.758675 7.040944 5.001876 5.630823 7.786622 6.008905 7.340462 3.409979 7.965384 2.101823 5.200374 8.876406 5.956716 8.173867 4.090564 4.043367 7.540793 8.682415 8.650662 0.000000 2.100623 1.020439 3.315909 5.294198 3.408618 3.883634 6.117449 4.589252 5.822298 2.560891 6.199356 2.075712 3.439566 7.195122 4.782925 6.746689 3.362766 3.290195 5.803822 6.931640 6.891852 1.767489 0.000000 4.424809 2.629825 1.039757 8.119200 5.719373 6.803218 8.468131 6.209344 7.623860 3.341593 9.336620 1.981092 6.748185 9.547493 5.708891 8.187047 3.640466 3.674755 9.167540 10.000254 10.001750 2.537631 3.628394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4273519 0.4103675 0.3527094</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4297 LenP2D= 14741.</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= 144 RedAO= T EigKep= 8.06D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-533.889797716725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.915301541567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025503824843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.071192541750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155891000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.595376682848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.475815858902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.098728276154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.503351593306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147515176746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048786900591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147845717067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330540321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147891467409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045750342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147896110059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004642650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147982957574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086847515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147982791302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147983108860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147983135404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147983148028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147983148552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147983148562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.147983148563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-534.147983149</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">5.323209929517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.563473632711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.377801929283e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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">-1.93297681e-01 -3.24541580e-01 -1.72402540e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008720089 -0.030762051 0.009612457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008137350 -0.005557501 -0.024714745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004170428 0.011116566 0.016874864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004063530 -0.007001961 -0.000604253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011868371 0.010613017 -0.002919248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005524737 -0.010252268 0.004583635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008987707 0.010674549 -0.003666393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003345124 0.019644511 -0.003967850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003021916 0.005515125 -0.000706236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022617143 0.004546378 -0.003734660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004148688 -0.007056899 -0.003522902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001450843 0.006598246 0.009432055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002979469 -0.004726555 0.000899706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006387104 -0.000814646 -0.001656309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006356597 0.002307020 0.000686233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258077 0.006248943 -0.001252967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004257046 0.005052152 0.001219838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007617674 0.004725735 -0.004892962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492345 -0.006372093 0.000993069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005004765 -0.003602784 0.005857118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005929438 0.001067507 -0.001671261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403656 -0.002443896 0.000817188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002843964 -0.000715460 -0.002478106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015543041 -0.008803634 0.004811730</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030762051</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008327418</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171438544146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447371918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008827772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447364664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447381982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447383737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447384084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447384089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171447384104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-534.171447384</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.314989858452e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.540042083016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.265392699169e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.799226 -14.011699 -13.959270 -9.977747 -9.967541 -9.960072 -9.918940 -9.908836 -9.905772 -9.902065 -9.898556 -9.893684 -0.975167 -0.861744 -0.777881 -0.773005 -0.702087 -0.691009 -0.643603 -0.623030 -0.548400 -0.542200 -0.521667 -0.488041 -0.473308 -0.455678 -0.429746 -0.426505 -0.422697 -0.389212 -0.374496 -0.370621 -0.360301 -0.341548 -0.339430 -0.317172 -0.314693 -0.305725 -0.289136 -0.274490 -0.220872 -0.202667 -0.201874 -0.191462 -0.036463 -0.028457 -0.001261 0.043485 0.065491 0.088947 0.098372 0.098611 0.105570 0.116024 0.131926 0.139338 0.148244 0.150800 0.158871 0.169127 0.174447 0.179437 0.197771 0.208298 0.215912 0.230694 0.242483 0.247803 0.263591 0.266517 0.288704 0.299191 0.308584 0.310227 0.324282 0.330288 0.345848 0.348805 0.364604 0.367956 0.379265 0.384060 0.392737 0.405540 0.409156 0.422031 0.427342 0.440228 0.459217 0.462519 0.467687 0.484930 0.492568 0.498258 0.532485 0.539018 0.555120 0.598556 0.622546 0.632746 0.639877 0.651023 0.703118 0.730565 0.777945 0.792568 0.829077 0.863805 0.887244 0.895543 0.908540 0.944926 0.966767 0.974034 0.980676 0.995721 1.029260 1.062662 1.065295 1.079660 1.084443 1.121762 1.149051 1.167421 1.236228 1.245544 1.277802 1.342797 1.373759 1.442472 1.470052 1.800395 22.288454 22.447825 22.536780 22.552719 22.592879 22.627664 22.650373 22.695963 22.780031 31.448088 31.540605 41.557912</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.116254 22.046464 22.048193 15.958235 15.957055 15.957461 15.956800 15.955833 15.954775 15.953759 15.955152 15.956111 2.513926 1.905322 1.536958 2.030982 1.580183 1.633848 1.709523 1.481335 1.449357 1.732870 1.517239 1.411770 1.467517 1.338074 1.259489 1.425943 1.354314 1.283231 0.924962 1.303653 1.495410 1.268084 1.248821 1.582278 1.528287 1.294602 1.871621 1.486571 1.171895 1.791647 1.602498 1.731189 1.396372 1.559562 1.856542 2.009963 1.384821 1.291644 1.497812 1.277852 1.213175 1.331381 1.358178 1.391540 1.207367 1.225972 1.611414 1.369095 1.639202 0.893852 1.681840 1.187426 1.450483 1.980095 1.349717 1.456422 1.116452 1.109336 1.399499 1.309085 1.496633 1.320251 1.324589 1.326021 1.242264 2.063471 1.281423 1.972159 1.446574 2.118974 1.988963 1.882915 2.258620 1.568172 1.998068 2.327330 1.920327 1.732415 2.493356 2.173186 1.736978 1.829581 2.353227 2.342720 2.846976 1.991819 3.107115 2.351875 2.382153 1.929802 2.665206 2.274396 2.333028 2.887615 2.787071 2.838634 3.111826 2.927268 2.931886 2.925832 2.981542 2.956134 2.940555 2.851505 2.893722 3.030055 2.530254 2.823243 2.617647 2.761269 2.826576 2.605419 2.735825 2.622196 2.612052 2.944998 3.310329 3.728405 2.975245 5.393823 57.408997 57.412438 57.408175 57.408288 57.383474 57.398045 57.386830 57.395947 57.382375 80.073750 80.067983 105.841669</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.314989858452D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2915.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T07:14:46.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.234187 -0.630739 -0.313690 0.512712 0.368268 -0.560128 -0.437187 -0.393208 -0.221556 -0.364708 -0.809800 0.144881 0.260227 0.238507 0.251410 0.228245 0.249560 0.195372 0.224293 0.239952 0.223445 0.320708 0.310685 0.196939</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="39">-9.96007 -9.91894 -9.90884 -9.90577 -9.90206 -9.89856 -9.89368 -0.97517 -0.86174 -0.77788 -0.77300 -0.70209 -0.69101 -0.64360 -0.62303 -0.54840 -0.54220 -0.52167 -0.48804 -0.47331 -0.45568 -0.42975 -0.42651 -0.42270 -0.38921 -0.37450 -0.37062 -0.36030 -0.34155 -0.33943 -0.31717 -0.31469 -0.30572 -0.28914 -0.27449 -0.22087 -0.20267 -0.20187 -0.19146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03646 -0.02846 -0.00126 0.04349 0.06549 0.08895 0.09837 0.09861 0.10557 0.11602 0.13193 0.13934 0.14824 0.15080 0.15887 0.16913 0.17445 0.17944 0.19777 0.20830 0.21591 0.23069 0.24248 0.24780 0.26359 0.26652 0.28870 0.29919 0.30858 0.31023 0.32428 0.33029 0.34585 0.34880 0.36460 0.36796 0.37926 0.38406 0.39274 0.40554 0.40916 0.42203 0.42734 0.44023 0.45922 0.46252 0.46769 0.48493 0.49257 0.49826 0.53248 0.53902 0.55512 0.59856 0.62255 0.63275 0.63988 0.65102 0.70312 0.73056 0.77794 0.79257 0.82908 0.86380 0.88724 0.89554 0.90854 0.94493 0.96677 0.97403 0.98068 0.99572 1.02926 1.06266 1.06530 1.07966 1.08444 1.12176 1.14905 1.16742 1.23623 1.24554 1.27780 1.34280 1.37376 1.44247 1.47005 1.80039 22.28845 22.44783 22.53678 22.55272 22.59288 22.62766 22.65037 22.69596 22.78003 31.44809 31.54061 41.55791</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="144">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="144">-18.79923 -14.01170 -13.95927 -9.97775 -9.96754 -9.96007 -9.91894 -9.90884 -9.90577 -9.90206 -9.89856 -9.89368 -0.97517 -0.86174 -0.77788 -0.77300 -0.70209 -0.69101 -0.64360 -0.62303 -0.54840 -0.54220 -0.52167 -0.48804 -0.47331 -0.45568 -0.42975 -0.42651 -0.42270 -0.38921 -0.37450 -0.37062 -0.36030 -0.34155 -0.33943 -0.31717 -0.31469 -0.30572 -0.28914 -0.27449 -0.22087 -0.20267 -0.20187 -0.19146 -0.03646 -0.02846 -0.00126 0.04349 0.06549 0.08895 0.09837 0.09861 0.10557 0.11602 0.13193 0.13934 0.14824 0.15080 0.15887 0.16913 0.17445 0.17944 0.19777 0.20830 0.21591 0.23069 0.24248 0.24780 0.26359 0.26652 0.28870 0.29919 0.30858 0.31023 0.32428 0.33029 0.34585 0.34880 0.36460 0.36796 0.37926 0.38406 0.39274 0.40554 0.40916 0.42203 0.42734 0.44023 0.45922 0.46252 0.46769 0.48493 0.49257 0.49826 0.53248 0.53902 0.55512 0.59856 0.62255 0.63275 0.63988 0.65102 0.70312 0.73056 0.77794 0.79257 0.82908 0.86380 0.88724 0.89554 0.90854 0.94493 0.96677 0.97403 0.98068 0.99572 1.02926 1.06266 1.06530 1.07966 1.08444 1.12176 1.14905 1.16742 1.23623 1.24554 1.27780 1.34280 1.37376 1.44247 1.47005 1.80039 22.28845 22.44783 22.53678 22.55272 22.59288 22.62766 22.65037 22.69596 22.78003 31.44809 31.54061 41.55791</array>
                        <matrix cols="144"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="144">0.58057 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12349 0.01669 0.01967 -0.00066 -0.00962 0.00548 0.03817 0.00594 -0.01425 -0.01683 -0.02090 0.00004 0.00366 0.02042 -0.00508 0.00989 0.00591 0.00831 -0.00020 -0.00073 0.01141 -0.00640 -0.00106 0.02526 0.00311 0.00072 0.02622 0.00010 -0.00003 -0.00670 -0.00160 -0.00031 0.00012 0.00015 0.00366 -0.06036 0.01276 -0.00068 0.00182 0.00229 0.00421 -0.00894 -0.01104 -0.01664 -0.01055 -0.00163 0.01577 -0.01676 -0.01315 -0.00040 -0.00029 0.01599 -0.00089 -0.00787 -0.00731 -0.00009 0.00484 0.00047 -0.00975 0.00033 -0.00147 0.00080 0.00773 -0.00084 -0.01414 -0.00495 0.00023 -0.00481 -0.00002 0.01001 -0.00738 -0.00151 -0.00198 -0.00003 -0.00225 0.00170 -0.00583 0.00338 0.00118 0.01155 0.00044 -0.00055 0.01697 0.00215 -0.00906 -0.00090 0.00066 -0.00753 0.01841 -0.00946 -0.00626 -0.00550 0.00677 -0.00710 -0.00035 -0.01325 0.00400 0.00087 -0.00295 0.00303 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                                dictRef="g:totaloccup"
                                rows="144">1.13228 0.85943 0.93728 0.90973 0.97165 1.15212 1.31828 0.19550 0.37444 0.47967 1.15910 0.83135 0.82203 0.71640 0.99954 0.96067 1.18681 0.21802 0.18956 0.54308 1.15979 0.83044 0.88271 0.78730 0.90085 1.08370 0.94009 0.03226 0.37370 0.36674 1.17444 0.81406 0.76074 0.37486 0.90730 0.90842 0.74975 -0.17749 -0.19529 0.20500 1.17447 0.81402 0.77821 0.28302 0.76596 0.94881 0.81243 -0.07269 -0.12493 0.19598 1.17433 0.81403 0.74616 0.56641 0.91086 0.92291 0.80108 0.14851 0.23986 0.25937 1.17436 0.81411 0.74835 0.55360 0.93100 0.90356 0.78630 0.19649 0.01907 0.25345 1.17431 0.81417 0.74576 0.53846 0.92949 0.90424 0.80798 0.06397 0.11846 0.28279 1.17442 0.81411 0.75473 0.52958 0.91107 0.93841 0.75193 -0.01819 0.11685 0.24217 1.17439 0.81411 0.75153 0.62012 0.77656 0.83876 0.98473 0.04527 0.11724 0.19666 1.17420 0.81432 0.72365 0.73272 0.90741 0.89824 0.92506 0.20293 0.19932 0.22765 1.17453 0.81411 0.78482 0.25313 0.91513 0.83121 0.76179 0.04922 0.13203 0.20814 0.51326 0.24076 0.51569 0.25343 0.51584 0.23054 0.51616 0.26036 0.50975 0.24216 0.50993 0.24455 0.51150 0.26422 0.50767 0.26090 0.50770 0.26112 0.49398 0.19336 0.48145 0.16390 0.50492 0.27773</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.330379 -0.626549 -0.357594 0.478204 0.424730 -0.583518 -0.380312 -0.379620 -0.215083 -0.319381 -0.805506 0.075892 0.245974 0.230882 0.253626 0.223478 0.248083 0.245517 0.224272 0.231438 0.231178 0.312661 0.354659 0.217349</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">-4.81843911e-01 -9.82883721e-01 -1.97677456e-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">-1.2247 -2.4982 -0.5024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8273</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.5661 -64.7325 -75.9249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.1560 -2.5678 2.2033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1751 4.0087 -7.1838 -12.1560 -2.5678 2.2033</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.6581 -10.2779 33.2103 -7.6329 -67.7831 -2.0947 0.8208 -1.1806 7.3627 3.3387</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2966.6084 -583.1329 -117.6465 -359.9165 -16.6168 -129.2655 -17.6891 56.8570 -37.8527 -649.0198 -601.9512 -132.9393 14.2685 1.9878 -12.3973</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">-534.1714474</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.543E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.783E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3605796,2.9803629,-5.3409425,-9.0377137,-1.9090697,1.6380862</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4818439 -0.9828837 -0.1976775</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="0.99005375"
                        y3="-0.35657516"
                        z3="-0.20106081">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014753 0.000014147 0.000001514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004994 -0.000008789 0.000004422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003633 -0.000002050 0.000007893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000014487 -0.000019567 0.000010004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022636 0.000008230 -0.000014755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014458 -0.000001281 0.000011146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002474 0.000014053 0.000000967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004628 -0.000005832 -0.000003279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008519 -0.000001455 -0.000007451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006522 -0.000012839 0.000007476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005420 0.000011159 -0.000024087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007938 -0.000004798 -0.000003333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002379 -0.000000118 -0.000002533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000462 0.000002917 -0.000010006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003461 0.000000349 0.000003401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002845 0.000002863 -0.000004647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001477 0.000003429 0.000000845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000074 -0.000000113 0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001605 -0.000001496 0.000002156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001623 0.000006474 0.000002329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005095 -0.000002441 -0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001407 0.000000275 0.000006331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001365 0.000000947 0.000006695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000712 -0.000004064 0.000004854</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.35702561"
                        y3="-1.37920069"
                        z3="-0.5226309"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.45010954"
                        y3="0.77454714"
                        z3="-0.13885698"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.69772421"
                        y3="-0.64126987"
                        z3="-0.12418489"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.3472458"
                        y3="0.07584808"
                        z3="-0.11258528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.32199872"
                        y3="-0.94864964"
                        z3="-0.19797591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.08644021"
                        y3="0.7179608"
                        z3="0.03811386"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73176409"
                        y3="1.42712077"
                        z3="0.05017823"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11183228"
                        y3="1.73166819"
                        z3="0.12360992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.04706389"
                        y3="0.66236427"
                        z3="-0.12799029"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7463232"
                        y3="-1.73710759"
                        z3="-0.21575452"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.41016698"
                        y3="-0.01791837"
                        z3="-0.26660859"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.98497431"
                        y3="-1.98349547"
                        z3="-0.32216357"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.15079141"
                        y3="0.97388702"
                        z3="0.09736234"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.00769699"
                        y3="2.22962077"
                        z3="0.12060779"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42014654"
                        y3="2.77566609"
                        z3="0.24961479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.01176136"
                        y3="1.19362345"
                        z3="0.84092221"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.93009048"
                        y3="1.39871601"
                        z3="-0.94582264"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.28637688"
                        y3="-2.73207608"
                        z3="-0.34161916"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3729403"
                        y3="-1.76718436"
                        z3="0.69536687"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.42609181"
                        y3="-1.56805475"
                        z3="-1.07189466"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2058603"
                        y3="-1.92864452"
                        z3="-0.63219955"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.44233809"
                        y3="-1.82930772"
                        z3="-0.56786651"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36618277"
                        y3="0.29596164"
                        z3="-0.25226175"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000047198</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12N2O)]</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="0.99005"
                        y3="-0.35658"
                        z3="-0.20106"/>
                  <atom elementType="N"
                        id="a2"
                        x3="3.35703"
                        y3="-1.3792"
                        z3="-0.52263"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.45011"
                        y3="0.77455"
                        z3="-0.13886"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.69772"
                        y3="-0.64127"
                        z3="-0.12419"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.34725"
                        y3="0.07585"
                        z3="-0.11259"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3220"
                        y3="-0.94865"
                        z3="-0.19798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.08644"
                        y3="0.71796"
                        z3="0.03811"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73176"
                        y3="1.42712"
                        z3="0.05018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.11183"
                        y3="1.73167"
                        z3="0.12361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.04706"
                        y3="0.66236"
                        z3="-0.12799"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.74632"
                        y3="-1.73711"
                        z3="-0.21576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.41017"
                        y3="-0.01792"
                        z3="-0.26661"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.98497"
                        y3="-1.9835"
                        z3="-0.32216"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.15079"
                        y3="0.97389"
                        z3="0.09736"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0077"
                        y3="2.22962"
                        z3="0.12061"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.42015"
                        y3="2.77567"
                        z3="0.24962"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.01176"
                        y3="1.19362"
                        z3="0.84092"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.93009"
                        y3="1.39872"
                        z3="-0.94582"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.28638"
                        y3="-2.73208"
                        z3="-0.34162"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.37294"
                        y3="-1.76718"
                        z3="0.69537"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.42609"
                        y3="-1.56806"
                        z3="-1.0719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.20586"
                        y3="-1.92865"
                        z3="-0.6322"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.44234"
                        y3="-1.82931"
                        z3="-0.56787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.36618"
                        y3="0.29596"
                        z3="-0.25226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</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/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27923.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=000047198-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000047198</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000097 0.000033 0.140417 0.035207</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.641398e-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">647.8323620126</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">44</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="0.990054"
                                 y3="-0.356575"
                                 z3="-0.201061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.357026"
                                 y3="-1.379201"
                                 z3="-0.522631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.45011"
                                 y3="0.774547"
                                 z3="-0.138857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.697724"
                                 y3="-0.64127"
                                 z3="-0.124185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.347246"
                                 y3="0.075848"
                                 z3="-0.112585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.321999"
                                 y3="-0.94865"
                                 z3="-0.197976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.08644"
                                 y3="0.717961"
                                 z3="0.038114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.731764"
                                 y3="1.427121"
                                 z3="0.050178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.111832"
                                 y3="1.731668"
                                 z3="0.12361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.047064"
                                 y3="0.662364"
                                 z3="-0.12799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.746323"
                                 y3="-1.737108"
                                 z3="-0.215755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.410167"
                                 y3="-0.017918"
                                 z3="-0.266609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.984974"
                                 y3="-1.983495"
                                 z3="-0.322164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.150791"
                                 y3="0.973887"
                                 z3="0.097362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.007697"
                                 y3="2.229621"
                                 z3="0.120608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.420147"
                                 y3="2.775666"
                                 z3="0.249615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.011761"
                                 y3="1.193623"
                                 z3="0.840922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.93009"
                                 y3="1.398716"
                                 z3="-0.945823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.286377"
                                 y3="-2.732076"
                                 z3="-0.341619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.37294"
                                 y3="-1.767184"
                                 z3="0.695367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.426092"
                                 y3="-1.568055"
                                 z3="-1.071895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.20586"
                                 y3="-1.928645"
                                 z3="-0.6322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.442338"
                                 y3="-1.829308"
                                 z3="-0.567867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.366183"
                                 y3="0.295962"
                                 z3="-0.252262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.598409 0.000000 3.640782 2.445556 0.000000 3.699550 6.112553 7.286720 0.000000 1.408257 4.000867 4.848040 2.457466 0.000000 2.386661 4.709995 6.024130 1.411576 1.416697 0.000000 4.222515 6.799322 7.538840 1.423007 2.817482 2.438562 0.000000 2.491857 4.992170 5.226223 2.858958 1.414314 2.460538 2.459177 0.000000 3.753381 6.324835 6.636569 2.456727 2.431315 2.812714 1.408819 1.415178 0.000000 1.469982 2.457586 2.405688 4.920619 2.465149 3.735084 5.136491 2.887643 4.301526 0.000000 4.933493 7.118977 8.572971 1.519476 3.853723 2.549378 2.554850 4.378428 3.849563 6.271244 0.000000 2.444572 1.386168 1.313698 6.141269 3.761737 4.823315 6.545248 4.398191 5.805669 1.529722 7.360268 0.000000 2.561693 4.388431 6.097584 2.185012 2.165990 1.095405 3.441486 3.440212 3.907808 4.028837 2.774361 4.814960 0.000000 5.318597 7.892321 8.606453 2.183854 3.913759 3.432992 1.096290 3.449260 2.175379 6.209769 2.758828 7.634411 4.352529 0.000000 2.785122 4.965416 4.681837 3.952372 2.195245 3.459912 3.444649 1.093512 2.177239 2.584011 5.471814 4.096117 4.351068 4.344011 0.000000 4.652259 7.157864 7.166297 3.448511 3.423029 3.908554 2.173207 2.170020 1.095841 4.956269 4.726568 6.485612 5.003625 2.502942 2.491834 0.000000 2.129020 3.207560 2.661041 5.145630 2.779120 4.096657 5.182896 2.864739 4.219958 1.105565 6.546853 2.156385 4.519654 6.211136 2.368210 4.742817 0.000000 2.125884 3.151517 2.718691 5.123797 2.762340 4.079888 5.157241 2.842234 4.194243 1.106683 6.525952 2.158428 4.508425 6.184321 2.350164 4.716951 1.800331 0.000000 4.893937 6.782171 8.496514 2.182947 4.071288 2.657070 3.476626 4.896782 4.639074 6.325619 1.103337 7.226063 2.420167 3.830676 5.973526 5.606704 6.699237 6.681320 0.000000 5.617393 7.834949 9.219682 2.178462 4.500641 3.282728 2.874545 4.886514 4.204935 6.913543 1.106208 8.035053 3.544076 2.814326 5.957749 4.964834 7.039316 7.241865 1.785210 0.000000 5.617889 7.804760 9.227421 2.178151 4.501075 3.283716 2.872744 4.886531 4.203951 6.911402 1.106183 8.028597 3.546263 2.811480 5.958430 4.963680 7.261659 7.015602 1.785273 1.779239 0.000000 3.605370 1.017061 2.758676 7.040944 5.001876 5.630823 7.786622 6.008905 7.340461 3.409979 7.965383 2.101823 5.200374 8.876405 5.956716 8.173867 4.090564 4.043367 7.540793 8.682414 8.650662 0.000000 2.100623 1.020439 3.315910 5.294197 3.408618 3.883634 6.117449 4.589252 5.822298 2.560891 6.199356 2.075713 3.439566 7.195122 4.782926 6.746690 3.362766 3.290196 5.803822 6.931640 6.891852 1.767489 0.000000 4.424809 2.629826 1.039757 8.119200 5.719373 6.803219 8.468131 6.209344 7.623860 3.341593 9.336620 1.981092 6.748185 9.547493 5.708891 8.187048 3.640466 3.674756 9.167540 10.000254 10.001750 2.537632 3.628395 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12N2O</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="0.894549"
                                 y3="-0.36219"
                                 z3="0.025762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="3.230947"
                                 y3="-1.49459"
                                 z3="-0.077405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="4.390433"
                                 y3="0.654011"
                                 z3="0.063502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.801841"
                                 y3="-0.514091"
                                 z3="0.008566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.427973"
                                 y3="0.121431"
                                 z3="0.010441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.436776"
                                 y3="-0.873141"
                                 z3="0.023656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.144948"
                                 y3="0.866643"
                                 z3="-0.019747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.767195"
                                 y3="1.494203"
                                 z3="-0.016237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.136691"
                                 y3="1.85054"
                                 z3="-0.03147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.985688"
                                 y3="0.622588"
                                 z3="0.003958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.886847"
                                 y3="-1.577754"
                                 z3="0.02226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.32638"
                                 y3="-0.11402"
                                 z3="0.002488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.134504"
                                 y3="-1.925777"
                                 z3="0.046045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-4.200449"
                                 y3="1.162662"
                                 z3="-0.031621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.001143"
                                 y3="2.274507"
                                 z3="-0.023928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.410005"
                                 y3="2.911547"
                                 z3="-0.052227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.940225"
                                 y3="1.276364"
                                 z3="0.894341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.921174"
                                 y3="1.249586"
                                 z3="-0.90569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.460273"
                                 y3="-2.595099"
                                 z3="0.042179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.541875"
                                 y3="-1.468483"
                                 z3="0.90696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.533259"
                                 y3="-1.499564"
                                 z3="-0.871987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.061898"
                                 y3="-2.080997"
                                 z3="-0.08512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.302098"
                                 y3="-1.916698"
                                 z3="-0.096414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.291278"
                                 y3="0.135129"
                                 z3="0.045212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.10909999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4273515 0.4103675 0.3527094</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= 4656 NPrTT= 23724 LenC2= 4297 LenP2D= 14741.</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= 144 RedAO= T EigKep= 8.06D-04 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-533.930981524423</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-533.941671784095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010690259672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.095995390631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154323606537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.014329457776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081665932855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.162705345544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148375887768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.170750071210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008044725666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171331725606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000581654396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171418676267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086950661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171421882056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003205789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461191758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039309703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461046523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000145235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461401765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000355242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461427356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461436746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461437724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461437757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-534.171461437759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-534.171461438</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">5.314988208630e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.540041704316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.265390600027e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033401.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.68D+02 7.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 7.75D+01 1.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 3.28D-01 6.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 1.46D-04 1.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 1.07D-08 1.22D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 9.08D-13 8.76D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 4.79D-16 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 338 with 75 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 114.82 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">166.566 6.873 121.237 0.835 0.240 56.663</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">274.265 17.928 246.024 2.663 0.855 85.170</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">PT727.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-13T07:18:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-18.79923 -14.01168 -13.95927 -9.97774 -9.96755 -9.96007 -9.91895 -9.90885 -9.90579 -9.90208 -9.89857 -9.89369 -0.97517 -0.86174 -0.77789 -0.77300 -0.70209 -0.69101 -0.64360 -0.62303 -0.54840 -0.54220 -0.52167 -0.48804 -0.47331 -0.45568 -0.42975 -0.42651 -0.42270 -0.38921 -0.37450 -0.37062 -0.36030 -0.34155 -0.33944 -0.31718 -0.31470 -0.30572 -0.28914 -0.27450 -0.22087 -0.20267 -0.20187 -0.19146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="100">-0.03647 -0.02846 -0.00126 0.04349 0.06549 0.08891 0.09836 0.09860 0.10557 0.11602 0.13192 0.13933 0.14824 0.15080 0.15886 0.16912 0.17445 0.17942 0.19777 0.20830 0.21592 0.23069 0.24247 0.24777 0.26358 0.26646 0.28871 0.29909 0.30864 0.31025 0.32432 0.33036 0.34585 0.34880 0.36458 0.36794 0.37927 0.38405 0.39273 0.40532 0.40918 0.42201 0.42723 0.44024 0.45922 0.46253 0.46768 0.48496 0.49256 0.49824 0.53247 0.53902 0.55511 0.59860 0.62254 0.63274 0.63988 0.65122 0.70311 0.73056 0.77792 0.79255 0.82908 0.86377 0.88724 0.89553 0.90854 0.94489 0.96676 0.97403 0.98067 0.99570 1.02926 1.06270 1.06529 1.07965 1.08442 1.12176 1.14907 1.16740 1.23623 1.24552 1.27778 1.34281 1.37377 1.44253 1.47004 1.80039 22.28844 22.44783 22.53677 22.55271 22.59288 22.62766 22.65036 22.69595 22.78002 31.44810 31.54061 41.55791</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O N N C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.330384 -0.626645 -0.357628 0.478138 0.424662 -0.583508 -0.380245 -0.379652 -0.215118 -0.319302 -0.805529 0.076038 0.246007 0.230886 0.253630 0.223522 0.248071 0.245515 0.224280 0.231448 0.231196 0.312653 0.354610 0.217355</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.330384 0.040619 -0.140274 0.478138 0.424662 -0.337501 -0.149359 -0.126022 0.008404 0.174284 -0.118605 0.076038</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">-5.11523497e-01 -9.83960793e-01 -8.59255002e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66566336e+02 6.87257905e+00 1.21236828e+02 8.35013029e-01 2.40347296e-01 5.66626770e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.5664 -0.0002 0.0004 0.0004 3.1606 11.2964 16.3529 32.0396 48.6509</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="66">5.5017 32.0231 48.4067 99.7685 111.6408 212.7164 227.8736 245.6711 264.5859 376.2311 442.3829 449.8272 486.7807 503.5925 513.1302 542.4008 559.9974 583.7127 608.6767 692.8772 736.7871 780.9854 798.9978 867.0290 884.2089 888.0270 901.2389 969.2004 980.8634 983.1082 1016.0597 1024.3028 1046.2148 1060.0406 1081.8455 1101.1278 1158.3108 1185.6251 1201.6512 1256.5393 1298.2238 1342.0585 1384.6728 1394.7601 1399.7892 1435.4759 1466.0317 1469.3176 1476.9462 1485.3385 1586.5309 1593.9372 1625.2298 1651.9033 2977.7049 2991.8958 3056.8281 3058.5785 3085.5498 3125.1869 3144.2220 3147.8546 3170.8250 3344.8712 3514.1067 3675.5762</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.9760 1.0505 5.2231 4.3528 2.3043 2.9819 4.8477 4.5476 4.0013 3.4880 2.4665 1.2016 2.5106 4.5246 5.1778 2.4664 3.6053 1.0786 6.4966 2.1039 6.6155 1.4409 1.3293 1.3142 3.6526 1.4690 3.7121 1.3225 2.1160 4.3257 1.6736 2.2754 1.5558 1.4790 1.6734 1.5914 1.7785 1.1430 1.0674 3.9651 1.3322 1.3469 4.8871 1.2823 3.9726 2.0780 1.1033 1.0458 2.3261 1.3569 1.5145 3.1928 5.7625 5.7549 1.0371 1.0564 1.0976 1.1066 1.0990 1.0866 1.0922 1.0935 1.0961 1.0765 1.0454 1.1033</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0001 0.0006 0.0072 0.0255 0.0169 0.0795 0.1483 0.1617 0.1650 0.2909 0.2844 0.1433 0.3505 0.6761 0.8032 0.4275 0.6661 0.2165 1.4181 0.5951 2.1159 0.5178 0.5000 0.5821 1.6825 0.6826 1.7764 0.7319 1.1994 2.4633 1.0180 1.4066 1.0034 0.9792 1.1539 1.1368 1.4059 0.9467 0.9081 3.6886 1.3228 1.4293 5.5207 1.4697 4.5862 2.5228 1.3971 1.3302 2.9896 1.7638 2.2461 4.7793 8.9679 9.2524 5.4177 5.5715 6.0429 6.0994 6.1647 6.2530 6.3615 6.3838 6.4930 7.0959 7.6059 8.7822</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">8.7094 0.5095 0.6691 2.4742 1.2876 2.0996 0.5750 10.0870 5.0716 8.2442 3.0411 170.0320 8.0808 18.1532 5.1798 13.1787 1.2058 141.4783 3.6478 24.2004 8.9750 50.7507 90.8405 6.1608 16.4226 14.9152 2.4001 0.2299 36.0815 0.0111 2.3069 177.7124 14.1671 34.9981 52.6526 9.3722 102.1542 1.3187 1.2814 135.0267 2.2692 2.1429 15.0966 2.3971 94.2546 31.5308 31.2208 12.9988 18.5812 68.0796 215.0384 4.4623 82.0321 257.9343 33.8675 16.0919 19.5157 20.1899 20.1312 5.2015 26.3215 11.3237 9.0161 26.3090 53.5740 50.6592</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.32" size="3">0.000006128 -0.000056011 0.000051967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000067098 0.000042801 0.000013149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000051501 0.000045205 -0.000002294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000036285 -0.000016893 0.000021728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000029738 -0.000019485 -0.000009524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005491 0.000026786 -0.000008594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000050354 0.000014679 -0.000010687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000006838 0.000014837 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000823 -0.000007668 -0.000012225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000003618 -0.000028003 0.000009413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000000762 -0.000000937 0.000005927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001289 0.000004141 0.000000294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000037458 -0.000028699 -0.000007326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000001590 -0.000006210 -0.000003194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000012462 0.000069094 0.000013046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000008640 0.000000468 0.000008234</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="3.357026"
                        y3="-1.379201"
                        z3="-0.522631"/>
                  <atom elementType="N"
                        id="a3"
                        x3="4.45011"
                        y3="0.774547"
                        z3="-0.138857"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.697724"
                        y3="-0.64127"
                        z3="-0.124185"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.347246"
                        y3="0.075848"
                        z3="-0.112585"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.321999"
                        y3="-0.94865"
                        z3="-0.197976"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.08644"
                        y3="0.717961"
                        z3="0.038114"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.731764"
                        y3="1.427121"
                        z3="0.050178"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.111832"
                        y3="1.731668"
                        z3="0.12361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.047064"
                        y3="0.662364"
                        z3="-0.12799"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.746323"
                        y3="-1.737108"
                        z3="-0.215755"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.410167"
                        y3="-0.017918"
                        z3="-0.266609"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.984974"
                        y3="-1.983495"
                        z3="-0.322164"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-4.150791"
                        y3="0.973887"
                        z3="0.097362"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.007697"
                        y3="2.229621"
                        z3="0.120608"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.420147"
                        y3="2.775666"
                        z3="0.249615"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.011761"
                        y3="1.193623"
                        z3="0.840922"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.93009"
                        y3="1.398716"
                        z3="-0.945823"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.286377"
                        y3="-2.732076"
                        z3="-0.341619"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.37294"
                        y3="-1.767184"
                        z3="0.695367"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.426092"
                        y3="-1.568055"
                        z3="-1.071895"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.20586"
                        y3="-1.928645"
                        z3="-0.6322"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.442338"
                        y3="-1.829308"
                        z3="-0.567867"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.366183"
                        y3="0.295962"
                        z3="-0.252262"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.10909999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12N2O/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5,10H,6,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,8,6,10,4,5,12,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.2/rA:24ONN2C3C3C3C3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s4s5;s4;s5;s7s8;s1;s4;s2s3s10;s6;s7;s8;s9;s10;s10;s11;s11;s11;s2;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
