<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.36857"
                        y3="2.73213"
                        z3="-0.00039"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.58828"
                        y3="-1.73855"
                        z3="0.00004"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.63188"
                        y3="1.33535"
                        z3="0.00094"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.39267"
                        y3="0.36161"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.38712"
                        y3="-0.82598"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.80915"
                        y3="0.23439"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2534"
                        y3="1.6773"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19718"
                        y3="-2.07661"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89127"
                        y3="-0.74678"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.40588"
                        y3="-1.07402"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.61104"
                        y3="-2.19375"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.75047"
                        y3="1.72129"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4976"
                        y3="0.61823"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42413"
                        y3="-2.97522"
                        z3="0.00004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.49004"
                        y3="-1.16312"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.05704"
                        y3="-3.19081"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.17387"
                        y3="2.73018"
                        z3="-0.00022"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.59091"
                        y3="0.63468"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.24144"
                        y3="2.28195"
                        z3="0.00049"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.63076"
                        y3="1.24402"
                        z3="0.00008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C10H7NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6386.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=000288909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 9 6 19 20 5 6 7 8 9 10 12 11 14 13 11 15 16 13 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2245 1.2122 1.3744 1.024 1.0031 1.4207 1.4222 1.4658 1.3804 1.5062 1.4381 1.4977 1.4187 1.0925 1.4936 1.3732 1.0878 1.0923 1.3323 1.0941 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 6 19 5 5 6 4 4 8 3 3 4 1 1 4 5 5 11 2 2 5 6 6 11 8 8 10 7 7 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">19 20 20 6 7 7 8 9 9 4 10 10 4 12 12 11 14 14 5 13 13 11 15 15 10 16 16 13 17 17 12 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">120.8154 121.5465 117.638 118.1579 120.5571 121.285 121.6681 120.2757 118.0562 121.6386 118.7131 119.6483 123.3218 118.8417 117.8365 119.7782 120.2976 119.9242 122.085 120.9503 116.9647 120.1143 119.2143 120.6715 120.6332 118.8358 120.531 122.4271 114.4494 123.1234 121.939 114.8126 123.2484</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">19 19 20 20 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 3 3 4 4 1 1 4 4 5 5 14 14 2 2 5 5 6 6 15 15 7 7 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">4 10 4 10 8 9 8 9 3 10 3 10 1 12 1 12 11 14 11 14 2 13 2 13 11 15 11 15 13 17 13 17 10 16 10 16 12 18 12 18 8 16 8 16 9 18 9 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">-0.0585 179.9642 -179.9337 0.0889 -0.0075 179.9958 179.9894 -0.0073 -179.963 0.0142 0.0401 -179.9827 -179.9948 0.0176 0.002 -179.9856 -0.0019 179.9991 179.9949 -0.0041 -179.992 -0.0109 0.0111 179.9923 179.966 -0.0281 -0.0118 179.9941 -179.9975 0.0045 -0.0093 179.9927 0.0047 -179.9962 -179.9964 0.0027 -179.999 -0.0051 0.0196 -179.9865 0.0022 -179.9969 179.9963 -0.0028 -0.0096 179.997 179.9883 -0.0051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4278 NPrTT= 22449 LenC2= 4057 LenP2D= 14627.</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= 2.93D-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 5 out of a maximum of 112</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="54">0.00765 0.00871 0.01010 0.01418 0.01534 0.01676 0.01755 0.01836 0.01858 0.01919 0.01978 0.02030 0.02031 0.02083 0.02144 0.02241 0.02276 0.13724 0.15904 0.16000 0.16000 0.16002 0.16018 0.16116 0.21384 0.22192 0.22550 0.23580 0.24854 0.24943 0.25019 0.25055 0.30219 0.31062 0.31615 0.33004 0.34347 0.34413 0.34527 0.34558 0.35016 0.36711 0.38197 0.40643 0.42333 0.43009 0.46759 0.47310 0.49050 0.49949 0.57078 0.65884 0.70799 0.96758</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.73126792D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00166937 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.44759 2.41152 2.59697 1.95370 1.92305 2.71082 2.72992 2.77385 2.66064 2.83286 2.71151 2.80083 2.68170 2.06742 2.80144 2.64668 2.07225 2.06960 2.58518 2.07065 2.07014 2.03918 2.10573 2.13827 2.07941 2.09715 2.10663 2.10977 2.10396 2.06946 2.10485 2.10597 2.07237 2.14806 2.07215 2.06297 2.08879 2.06885 2.12555 2.13375 2.10172 2.04771 2.10799 2.07567 2.09952 2.10804 2.09077 2.08438 2.13440 2.01552 2.13327 2.12018 2.02963 2.13337 -0.00017 3.14136 3.14152 -0.00014 0.00005 -3.14154 -3.14146 0.00013 3.14144 -0.00010 -0.00024 3.14142 3.14117 0.00002 -0.00034 -3.14149 0.00002 3.14159 -3.14158 0.00000 -3.14135 -0.00022 0.00025 3.14137 -3.14146 0.00010 0.00007 -3.14156 -3.14125 0.00030 -0.00008 3.14148 -0.00004 3.14157 3.14157 0.00000 3.14130 -0.00028 0.00017 -3.14142 -0.00001 3.14157 -3.14156 0.00001 -0.00002 3.14156 -3.14157 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00056 -0.00118 -0.00028 0.00002 0.00015 0.00041 0.00057 0.00066 -0.00030 0.00021 0.00013 0.00019 0.00017 -0.00002 0.00014 -0.00034 0.00000 0.00004 -0.00033 0.00005 0.00006 -0.00007 0.00009 -0.00002 -0.00045 -0.00034 0.00079 0.00020 0.00008 -0.00028 0.00064 -0.00076 0.00012 0.00067 -0.00074 0.00007 0.00008 0.00008 -0.00016 -0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00004 0.00000 -0.00004 0.00004 0.00009 -0.00010 0.00001 0.00008 -0.00014 0.00006 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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="102">-0.00141 -0.00082 -0.00001 -0.00080 0.00049 0.00027 0.00056 0.00213 0.00021 0.00096 0.00035 0.00118 0.00044 0.00002 0.00085 0.00009 0.00029 0.00011 -0.00020 0.00036 0.00032 0.00069 -0.00016 -0.00053 -0.00050 -0.00001 0.00051 0.00020 0.00077 -0.00097 0.00149 -0.00177 0.00028 0.00163 -0.00051 -0.00112 0.00027 0.00016 -0.00043 0.00039 0.00043 -0.00082 0.00015 -0.00051 0.00037 -0.00039 0.00000 0.00039 0.00082 -0.00091 0.00010 0.00036 -0.00062 0.00026 0.00012 0.00015 0.00002 0.00005 -0.00002 -0.00002 -0.00006 -0.00006 0.00006 0.00003 0.00010 0.00008 0.00015 -0.00001 0.00011 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00011 -0.00009 0.00011 -0.00005 -0.00003 -0.00002 0.00000 -0.00012 -0.00011 0.00004 0.00005 0.00002 0.00000 0.00001 0.00000 0.00011 0.00011 -0.00008 -0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00034 -0.00108 -0.00027 0.00022 -0.00032 0.00031 -0.00045 -0.00073 -0.00089 0.00017 0.00006 0.00003 0.00015 -0.00009 0.00013 -0.00074 -0.00030 -0.00001 -0.00058 -0.00019 -0.00012 -0.00010 0.00083 -0.00073 -0.00044 -0.00017 0.00062 0.00028 -0.00052 0.00024 -0.00016 -0.00018 0.00034 -0.00006 -0.00071 0.00077 -0.00013 0.00066 -0.00053 -0.00024 -0.00018 0.00041 -0.00024 0.00042 -0.00018 0.00020 -0.00033 0.00013 -0.00046 0.00007 0.00039 -0.00003 -0.00038 0.00041 0.00040 0.00053 -0.00001 0.00013 -0.00010 -0.00013 -0.00019 -0.00022 0.00031 0.00018 0.00040 0.00027 0.00110 -0.00032 0.00101 -0.00041 -0.00002 0.00000 0.00000 0.00003 -0.00070 0.00066 -0.00072 0.00063 -0.00027 -0.00018 -0.00014 -0.00005 -0.00094 -0.00088 0.00042 0.00047 0.00007 0.00002 0.00004 0.00000 0.00076 0.00076 -0.00057 -0.00057 0.00001 0.00006 -0.00008 -0.00003 0.00004 0.00004 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00175 -0.00190 -0.00028 -0.00057 0.00018 0.00058 0.00012 0.00140 -0.00068 0.00114 0.00041 0.00121 0.00059 -0.00007 0.00099 -0.00065 -0.00001 0.00010 -0.00078 0.00017 0.00020 0.00059 0.00067 -0.00126 -0.00095 -0.00018 0.00113 0.00048 0.00025 -0.00073 0.00134 -0.00195 0.00061 0.00157 -0.00122 -0.00035 0.00015 0.00082 -0.00096 0.00016 0.00025 -0.00041 -0.00010 -0.00009 0.00019 -0.00020 -0.00033 0.00053 0.00035 -0.00084 0.00049 0.00034 -0.00101 0.00067 0.00052 0.00068 0.00002 0.00018 -0.00013 -0.00015 -0.00026 -0.00028 0.00038 0.00022 0.00051 0.00035 0.00125 -0.00033 0.00112 -0.00046 -0.00003 0.00000 0.00000 0.00003 -0.00079 0.00077 -0.00081 0.00074 -0.00032 -0.00021 -0.00016 -0.00005 -0.00105 -0.00099 0.00046 0.00052 0.00009 0.00003 0.00006 0.00000 0.00087 0.00087 -0.00066 -0.00065 0.00001 0.00007 -0.00010 -0.00004 0.00005 0.00005 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.44584 2.40962 2.59669 1.95313 1.92323 2.71140 2.73003 2.77525 2.65997 2.83400 2.71192 2.80204 2.68228 2.06735 2.80243 2.64603 2.07223 2.06971 2.58440 2.07082 2.07034 2.03978 2.10640 2.13701 2.07846 2.09697 2.10776 2.11025 2.10421 2.06873 2.10618 2.10402 2.07299 2.14964 2.07093 2.06262 2.08894 2.06966 2.12458 2.13391 2.10197 2.04731 2.10790 2.07558 2.09971 2.10784 2.09044 2.08491 2.13475 2.01468 2.13376 2.12052 2.02862 2.13404 0.00035 -3.14115 3.14153 0.00004 -0.00008 3.14149 3.14147 -0.00015 -3.14137 0.00012 0.00027 -3.14142 -3.14076 -0.00031 0.00078 3.14123 -0.00001 -3.14159 -3.14158 0.00002 3.14105 0.00054 -0.00057 -3.14107 3.14141 -0.00011 -0.00009 3.14157 3.14088 -0.00068 0.00037 -3.14119 0.00005 -3.14159 -3.14156 0.00000 -3.14102 0.00059 -0.00049 3.14112 0.00000 -3.14155 3.14153 -0.00003 0.00004 -3.14157 -3.14159 -0.00001</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">0.001175 0.000250 0.008588 0.001669</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">-6.434225e-06</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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 10 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 9 6 19 20 5 6 7 8 9 10 12 11 14 13 11 15 16 13 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.2952 1.2761 1.3743 1.0339 1.0176 1.4345 1.4446 1.4679 1.408 1.4991 1.4349 1.4821 1.4191 1.094 1.4825 1.4006 1.0966 1.0952 1.368 1.0957 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =   -0.0006|-DE/DX =   -0.0012|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0006|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">6 6 19 5 5 6 4 4 8 3 3 4 1 1 4 5 5 11 2 2 5 6 6 11 8 8 10 7 7 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">19 20 20 6 7 7 8 9 9 4 10 10 4 12 12 11 14 14 5 13 13 11 15 15 10 16 16 13 17 17 12 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">116.8367 120.6495 122.5138 119.1412 120.1578 120.701 120.8808 120.5478 118.5714 120.5988 120.663 118.7382 123.075 118.7254 118.1996 119.679 118.5363 121.7848 122.2552 120.4196 117.3252 120.7791 118.9274 120.2935 120.7818 119.7921 119.4262 122.292 115.4806 122.2274 121.4776 116.2893 122.2331</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0008|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0008|-DE/DX =    0.0001|-DE/DX =    0.0007|-DE/DX =   -0.0007|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</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">19 19 20 20 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 3 3 4 4 1 1 4 4 5 5 14 14 2 2 5 5 6 6 15 15 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">6 6 6 6 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">4 10 4 10 8 9 8 9 3 10 3 10 1 12 1 12 11 14 11 14 2 13 2 13 11 15 11 15 13 17 13 17 10 16 10 16 12 18 12 18 8 16 8 16 9 18 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.0097 -180.0133 179.9956 -0.0079 0.0029 180.003 180.0075 0.0076 -180.009 -0.0055 -0.0136 -180.0101 -180.024 0.0012 -0.0194 180.0058 0.0011 -180.0001 -179.999 -0.0002 180.014 -0.0128 0.0141 -180.0127 180.0077 0.0055 0.0043 180.0021 180.0194 0.0174 -0.0047 -180.0066 -0.0024 -180.0012 -180.0012 0.0 -180.0168 -0.0161 0.0095 180.0101 -0.0003 -180.0015 180.0019 0.0007 -0.0009 -180.0016 -179.9988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.368568"
                                 y3="2.732129"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.588277"
                                 y3="-1.738553"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.631878"
                                 y3="1.335346"
                                 z3="0.000937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.392667"
                                 y3="0.361605"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.387124"
                                 y3="-0.825975"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.809147"
                                 y3="0.234394"
                                 z3="0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.253398"
                                 y3="1.677296"
                                 z3="-0.000281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.197176"
                                 y3="-2.076608"
                                 z3="0.000023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.891267"
                                 y3="-0.746775"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.405881"
                                 y3="-1.074023"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.611039"
                                 y3="-2.193745"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.750472"
                                 y3="1.721292"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.497595"
                                 y3="0.618229"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.42413"
                                 y3="-2.975219"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.49004"
                                 y3="-1.163115"
                                 z3="0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.057042"
                                 y3="-3.190809"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.173869"
                                 y3="2.730183"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.590912"
                                 y3="0.634679"
                                 z3="0.000194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.241442"
                                 y3="2.281951"
                                 z3="0.000493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.630764"
                                 y3="1.24402"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C10H7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;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">1.1507738 0.9002817 0.5051158</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <matrix cols="1"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4061 -5.3680 -5.0381 -8.2467 -0.0054 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">52.8199 -28.5966 -0.0098 15.8319 36.5321 -0.0196 -7.9317 1.3054 0.0007 -0.0073</array>
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                  </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>
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 z3="-0.000126">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N"
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                                 x3="2.631595"
                                 y3="1.35889"
                                 z3="-0.000002">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a10"
                                 x3="2.419844"
                                 y3="-1.072954"
                                 z3="0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.611852"
                                 y3="-2.216952"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.726463"
                                 y3="1.735639"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.50212"
                                 y3="0.608773"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.449657"
                                 y3="-2.989247"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.512356"
                                 y3="-1.167376"
                                 z3="0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.080593"
                                 y3="-3.206759"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.158679"
                                 y3="2.742534"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.596703"
                                 y3="0.652886"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.149192"
                                 y3="2.2733"
                                 z3="-0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.645808"
                                 y3="1.275513"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C10H7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 5.502942 0.000000 2.632215 6.139132 0.000000 2.430487 3.717662 2.448790 0.000000 3.713744 2.432626 3.743544 1.434504 0.000000 2.916478 4.913924 1.374257 1.444611 2.482533 0.000000 1.295209 4.209834 2.894651 1.467858 2.515570 2.531160 0.000000 4.899929 2.857832 4.235346 2.472525 1.407952 2.861111 3.810077 0.000000 4.227613 1.276122 4.996095 2.547749 1.499087 3.863429 2.933934 2.499687 0.000000 4.347621 5.111872 2.441046 2.477704 2.833063 1.434870 3.829985 2.451473 4.331809 0.000000 5.144638 4.276319 3.718403 2.846866 2.444329 2.465199 4.314655 1.419092 3.807196 1.400565 0.000000 2.391553 3.636239 4.374312 2.531290 2.889653 3.864935 1.482134 4.297011 2.487385 5.007999 5.173715 0.000000 3.646131 2.396230 5.188227 2.909839 2.546611 4.354443 2.496918 3.828822 1.482459 5.201340 4.990941 1.368017 0.000000 5.842491 2.502487 5.329203 3.452265 2.156601 3.954947 4.671191 1.094032 2.671280 3.450538 2.201422 4.894362 4.142265 0.000000 5.020030 6.185529 2.675399 3.468709 3.929647 2.187125 4.713222 3.445847 5.428345 1.096585 2.171065 5.989384 6.271254 4.360821 0.000000 6.220199 4.932851 4.598777 3.942053 3.435479 3.453385 5.409839 2.181204 4.679591 2.160605 1.095187 6.238668 5.963183 2.539582 2.491792 0.000000 2.580193 4.551658 4.986100 3.495508 3.983433 4.715322 2.189682 5.391251 3.497857 5.959935 6.230041 1.095741 2.161223 5.981143 6.888253 7.305170 0.000000 4.549892 2.616460 6.268185 4.004463 3.522458 5.449030 3.504362 4.691314 2.199156 6.259182 5.946849 2.161054 1.095472 4.813422 7.338398 6.865024 2.536640 0.000000 1.803098 6.278214 1.033856 2.596244 4.020445 2.059189 2.467673 4.795445 5.050451 3.357182 4.522289 3.912772 4.940177 5.869277 3.700874 5.480488 4.333351 5.970013 0.000000 3.561775 6.992747 1.017635 3.376120 4.565055 2.085671 3.911985 4.830542 5.902268 2.649205 4.041571 5.391940 6.183976 5.912784 2.446532 4.747701 5.987005 7.269226 1.798732 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1270258 0.8850510 0.4957442</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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4278 NPrTT= 22449 LenC2= 4054 LenP2D= 14575.</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= 3.05D-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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20.</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">-589.502800337323</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.569781022863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066980685540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.633509759296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063728736433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.322287347095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.311222412202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.687986071608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.365698724514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.713253569536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025267497927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714234622528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000981052993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714366575391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131952862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714374787110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008211719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714379586902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004799792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399075767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019488865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399159353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399183916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399253472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399271081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399271491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399271528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.714399271526</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">-589.714399272</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.876258046133e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.836084996844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.289177394804e+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=56108786.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82526 IEndB=       82526 NGot=   939524096 MDV=   884939551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939551 LenY=   884918374</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">1.41907034e+00 1.28794870e-01 -5.79370341e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043112465 0.073997292 -0.000011486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050061928 -0.068658496 -0.000005598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004246165 0.009225845 -0.000043010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002966999 -0.001948712 -0.000006691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015776370 0.011063059 -0.000022793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015766565 0.002850934 0.000034019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042949368 -0.060465535 0.000032006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008214939 -0.020205420 0.000001709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044954993 0.063681915 0.000037434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005004224 0.017452346 -0.000001113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011047881 -0.017803786 -0.000005059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019874189 0.024439590 -0.000018136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018046897 -0.027625696 -0.000013855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002664133 0.000732315 -0.000000573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005757799 0.000565749 0.000002284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990317 -0.001446468 -0.000000222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000777632 0.001538850 0.000005451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002268355 0.000801602 0.000000140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007337584 -0.002135417 0.000007934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013467819 -0.006059967 0.000007559</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073997292</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022558539</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-589.727946987001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728016305820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069318819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.727895513123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120792696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728034414142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138901019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728043041941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008627798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088496941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045455000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728087771531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000725410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088714354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000942823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088690622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088749193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088752577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088752616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728088752626</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">-589.728088752631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-589.728088753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.869004687264e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.820801165414e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.216907781142e+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=56108786.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82526 IEndB=       82526 NGot=   939524096 MDV=   884939551</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939551 LenY=   884918374</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">
                  <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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="144">-18.766537 -18.763210 -14.026368 -9.998863 -9.998059 -9.982979 -9.938599 -9.936958 -9.935907 -9.933688 -9.933281 -9.931410 -9.921239 -0.953999 -0.951870 -0.866250 -0.795722 -0.758278 -0.704621 -0.689668 -0.632458 -0.589624 -0.587470 -0.535394 -0.507897 -0.482502 -0.466733 -0.442574 -0.440856 -0.423622 -0.398765 -0.398075 -0.382207 -0.369081 -0.363441 -0.359029 -0.346779 -0.336917 -0.330631 -0.294292 -0.264040 -0.251026 -0.222368 -0.213008 -0.202269 -0.148116 -0.068714 -0.061142 -0.002867 0.028185 0.058243 0.089900 0.103678 0.124228 0.125951 0.131588 0.135847 0.147338 0.157887 0.176500 0.186799 0.199696 0.206568 0.212024 0.236476 0.243331 0.250564 0.273817 0.276686 0.298807 0.303189 0.312328 0.319684 0.324486 0.325644 0.339744 0.348268 0.348890 0.357370 0.369789 0.382187 0.383958 0.392233 0.400155 0.403536 0.408334 0.412620 0.427348 0.437826 0.476988 0.480819 0.490601 0.512370 0.521479 0.528731 0.563070 0.571932 0.575020 0.609656 0.637131 0.662278 0.678237 0.709356 0.737310 0.741918 0.761816 0.779124 0.814367 0.829248 0.846971 0.855876 0.909796 0.932810 0.940087 0.960814 0.982995 1.010368 1.025333 1.065911 1.096290 1.118711 1.154138 1.155654 1.167717 1.184234 1.245858 1.368694 1.407567 1.451275 1.644421 1.720178 22.221142 22.464271 22.532351 22.560641 22.577788 22.595622 22.662196 22.682742 22.716521 22.767836 31.483388 41.527524 41.559446</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="144">29.117513 29.117226 22.045518 15.955381 15.955262 15.956092 15.953654 15.952717 15.954018 15.952235 15.955572 15.954734 15.954001 2.550083 2.605527 1.896560 1.615221 1.601001 1.649488 1.771617 1.844632 1.455904 1.518713 1.562253 1.419482 1.405540 1.537927 1.488379 1.590875 1.369493 1.093670 1.456801 1.725155 1.978016 1.752924 1.436440 1.347282 1.690345 1.639127 1.332689 1.593766 1.348619 2.404070 2.362292 1.582420 1.885525 1.745666 1.432949 1.921990 1.748947 1.335862 1.327572 1.376183 1.264604 2.109142 1.594855 1.436372 1.497970 1.580779 1.487774 1.568026 1.380788 1.301467 1.456497 1.042790 1.258426 1.861216 1.288806 1.689783 1.333123 1.966500 2.296300 1.563063 1.346161 2.054475 2.135958 1.478004 2.104162 2.093596 1.906585 1.574255 1.514443 2.116197 2.124253 1.429742 1.565071 2.216707 2.388225 1.981781 2.995961 1.508462 2.650248 1.898755 1.909264 2.166942 2.346723 2.072670 1.619076 3.274729 3.037596 2.547693 2.616619 2.639022 2.643937 2.420816 2.144588 2.595283 2.542543 2.671805 2.345075 2.555717 2.911908 2.880966 2.904854 2.805642 2.884905 2.896108 2.987657 2.897581 2.828449 2.666208 3.018995 2.564884 3.117352 2.704348 2.759612 2.811203 3.155308 3.282586 5.156731 5.254933 57.417481 57.407663 57.396733 57.411985 57.407293 57.399949 57.400103 57.398347 57.389261 57.381225 80.071542 105.845168 105.840543</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.869004687264D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT567.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T00:51:21.000+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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.242880 -0.162399 -0.673836 0.070840 0.290157 0.337724 0.062399 -0.427275 -0.039588 -0.422327 -0.190319 -0.271017 -0.285421 0.283640 0.233108 0.237447 0.257968 0.258468 0.377721 0.305592</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="40">-9.98298 -9.93860 -9.93696 -9.93591 -9.93369 -9.93328 -9.93141 -9.92124 -0.95400 -0.95187 -0.86625 -0.79572 -0.75828 -0.70462 -0.68967 -0.63246 -0.58962 -0.58747 -0.53539 -0.50790 -0.48250 -0.46673 -0.44257 -0.44086 -0.42362 -0.39877 -0.39808 -0.38221 -0.36908 -0.36344 -0.35903 -0.34678 -0.33692 -0.33063 -0.29429 -0.26404 -0.25103 -0.22237 -0.21301 -0.20227</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13252 0.85919 0.96887 0.88723 1.25746 1.11956 0.98697 0.40093 0.29293 0.38961 1.13257 0.85911 0.97905 0.86921 1.24752 1.15973 0.94400 0.36198 0.30312 0.35039 1.15909 0.83127 0.82038 0.77178 0.98163 1.00487 1.15437 0.20319 0.22878 0.51428 1.17422 0.81384 0.74041 0.48723 0.89496 0.90539 0.84204 -0.08143 -0.11327 0.25601 1.17436 0.81377 0.75300 0.48351 0.90321 0.92844 0.77311 -0.15105 -0.20669 0.22693 1.17444 0.81390 0.76947 0.34372 0.91291 0.88718 0.75328 -0.12894 -0.04257 0.17494 1.17455 0.81379 0.78504 0.36093 0.91341 0.87603 0.70673 0.03965 0.06645 0.18250 1.17436 0.81403 0.75257 0.56810 0.92659 0.94465 0.74504 0.11911 0.15473 0.21847 1.17457 0.81376 0.78846 0.37953 0.91020 0.88652 0.69109 0.09601 0.09991 0.18529 1.17435 0.81411 0.75031 0.54352 0.93506 0.90292 0.78493 0.16824 0.07547 0.25839 1.17443 0.81411 0.75876 0.52725 0.92464 0.94251 0.73324 -0.01195 0.09333 0.23560 1.17447 0.81396 0.76361 0.55173 0.90631 0.96449 0.71704 0.03977 0.11718 0.22563 1.17446 0.81398 0.76215 0.55121 0.95780 0.91016 0.72406 0.15207 0.01391 0.22607 0.50903 0.20384 0.51368 0.25622 0.51485 0.24830 0.50888 0.22995 0.50893 0.22913 0.46029 0.15594 0.49465 0.19706</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.295275 -0.206686 -0.669642 0.080586 0.301439 0.341661 0.080930 -0.417633 -0.025348 -0.407283 -0.191929 -0.274198 -0.285867 0.287129 0.230098 0.236851 0.261170 0.261940 0.383766 0.308290</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.49521547e+00 5.01146571e-02 -3.88177376e-04</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">3.8005 0.1274 -0.0010</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8026</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.8371 -78.5345 -77.5285</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.6662 -0.0001 -0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.7963 -5.9011 -4.8952 -9.6662 -0.0001 -0.0046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.7779 -32.8902 -0.0093 15.1401 38.1382 0.0024 -7.7325 1.1509 -0.0127 -0.0056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1285.1838 -1222.6305 -80.8324 -48.3716 -0.0290 -61.0128 -0.0615 -0.0481 -0.0185 -429.5911 -286.2788 -225.1230 -0.0157 -0.0261 8.2755</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">-589.7280888</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.109E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.414E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.0267711,-4.3873328,-3.6394384,-7.1865568,-0.0001048,-0.0034134</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H7N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4952155 0.0501147 -0.0003882</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="0.42111319"
                        y3="2.78798907"
                        z3="0.00055693">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000784811 -0.000187154 -0.000033551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000688272 0.000952210 -0.000019853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000205058 -0.000622384 -0.000007298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000068721 0.000178921 -0.000012668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000340358 -0.000481716 -0.000019400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000103063 0.000274210 -0.000003287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000504108 0.000471267 0.000044429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000559053 0.000328853 0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000906542 -0.001213437 0.000054624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000094337 -0.000240654 0.000000335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000421072 0.000220473 0.000001198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000379053 -0.000117937 -0.000007976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000234338 0.000542961 -0.000019939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000107287 -0.000049269 0.000000192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002679 -0.000009951 -0.000000378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018734 -0.000057461 0.000000297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000030454 0.000063103 0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000060581 -0.000097804 0.000000535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000030410 0.000003426 0.000022557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000150920 0.000042342 -0.000002367</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.64242688"
                        y3="-1.78334499"
                        z3="-0.00012593"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.63159477"
                        y3="1.35888978"
                        z3="-0.00000218"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.39685983"
                        y3="0.35762329"
                        z3="-0.0000273"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.40305216"
                        y3="-0.83315009"
                        z3="-0.00010976"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.83650816"
                        y3="0.23798905"
                        z3="0.00010164"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24547088"
                        y3="1.67747919"
                        z3="0.00002698"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1970399"
                        y3="-2.10681392"
                        z3="-0.00000479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89958719"
                        y3="-0.74571453"
                        z3="-0.00031202"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.41984364"
                        y3="-1.07295434"
                        z3="0.00026402"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6118518"
                        y3="-2.21695231"
                        z3="0.00020779"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72646316"
                        y3="1.73563883"
                        z3="0.00002067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50212007"
                        y3="0.60877348"
                        z3="-0.0001277"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.44965701"
                        y3="-2.98924701"
                        z3="-0.00007112"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.51235584"
                        y3="-1.16737646"
                        z3="0.00039687"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.08059292"
                        y3="-3.20675906"
                        z3="0.00030916"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.15867926"
                        y3="2.74253361"
                        z3="0.00017722"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.59670344"
                        y3="0.65288559"
                        z3="-0.00010584"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14919185"
                        y3="2.27329953"
                        z3="-0.00033117"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.64580817"
                        y3="1.27551329"
                        z3="0.00015552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7NO2)]</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="0.42111"
                        y3="2.78799"
                        z3="0.00056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.64243"
                        y3="-1.78335"
                        z3="-0.00013"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.6316"
                        y3="1.35889"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.39686"
                        y3="0.35762"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.40305"
                        y3="-0.83315"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.83651"
                        y3="0.23799"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24547"
                        y3="1.67748"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19704"
                        y3="-2.10681"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89959"
                        y3="-0.74572"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.41984"
                        y3="-1.07295"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.61185"
                        y3="-2.21695"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72646"
                        y3="1.73564"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50212"
                        y3="0.60877"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.44966"
                        y3="-2.98925"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.51236"
                        y3="-1.16738"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.08059"
                        y3="-3.20676"
                        z3="0.00031"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.15868"
                        y3="2.74253"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5967"
                        y3="0.65289"
                        z3="-0.00011"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.14919"
                        y3="2.2733"
                        z3="-0.00033"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.64581"
                        y3="1.27551"
                        z3="0.00016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C10H7NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6775.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=000288909-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000288909</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="20">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">0.001126 0.000361 0.011692 0.002589</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.698161e-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">722.4818278321</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="0.421113"
                                 y3="2.787989"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.642427"
                                 y3="-1.783345"
                                 z3="-0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.631595"
                                 y3="1.35889"
                                 z3="-0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.39686"
                                 y3="0.357623"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.403052"
                                 y3="-0.83315"
                                 z3="-0.00011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.836508"
                                 y3="0.237989"
                                 z3="0.000102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.245471"
                                 y3="1.677479"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.19704"
                                 y3="-2.106814"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.899587"
                                 y3="-0.745715"
                                 z3="-0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.419844"
                                 y3="-1.072954"
                                 z3="0.000264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.611852"
                                 y3="-2.216952"
                                 z3="0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.726463"
                                 y3="1.735639"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.50212"
                                 y3="0.608773"
                                 z3="-0.000128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.449657"
                                 y3="-2.989247"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.512356"
                                 y3="-1.167376"
                                 z3="0.000397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.080593"
                                 y3="-3.206759"
                                 z3="0.000309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.158679"
                                 y3="2.742534"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.596703"
                                 y3="0.652886"
                                 z3="-0.000106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.149192"
                                 y3="2.2733"
                                 z3="-0.000331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.645808"
                                 y3="1.275513"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C10H7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 5.502942 0.000000 2.632215 6.139133 0.000000 2.430487 3.717662 2.448791 0.000000 3.713744 2.432626 3.743544 1.434503 0.000000 2.916478 4.913924 1.374257 1.444610 2.482533 0.000000 1.295209 4.209834 2.894652 1.467859 2.515569 2.531159 0.000000 4.899929 2.857832 4.235347 2.472525 1.407953 2.861111 3.810077 0.000000 4.227613 1.276122 4.996096 2.547749 1.499087 3.863428 2.933934 2.499687 0.000000 4.347621 5.111873 2.441046 2.477704 2.833063 1.434870 3.829985 2.451474 4.331809 0.000000 5.144637 4.276319 3.718403 2.846865 2.444329 2.465199 4.314654 1.419092 3.807196 1.400565 0.000000 2.391553 3.636240 4.374312 2.531290 2.889653 3.864934 1.482134 4.297012 2.487386 5.007999 5.173715 0.000000 3.646131 2.396229 5.188228 2.909839 2.546611 4.354443 2.496918 3.828822 1.482459 5.201340 4.990941 1.368017 0.000000 5.842491 2.502487 5.329203 3.452264 2.156601 3.954947 4.671191 1.094032 2.671279 3.450538 2.201422 4.894362 4.142264 0.000000 5.020029 6.185529 2.675399 3.468708 3.929647 2.187125 4.713222 3.445847 5.428345 1.096585 2.171065 5.989384 6.271254 4.360821 0.000000 6.220199 4.932852 4.598777 3.942052 3.435478 3.453385 5.409839 2.181204 4.679591 2.160605 1.095188 6.238668 5.963182 2.539582 2.491792 0.000000 2.580192 4.551658 4.986100 3.495509 3.983433 4.715322 2.189682 5.391251 3.497858 5.959935 6.230041 1.095741 2.161224 5.981143 6.888253 7.305170 0.000000 4.549891 2.616460 6.268185 4.004463 3.522458 5.449029 3.504361 4.691314 2.199156 6.259182 5.946849 2.161053 1.095472 4.813422 7.338397 6.865024 2.536640 0.000000 1.803098 6.278215 1.033856 2.596245 4.020445 2.059190 2.467674 4.795445 5.050452 3.357182 4.522289 3.912772 4.940177 5.869277 3.700874 5.480488 4.333351 5.970013 0.000000 3.561775 6.992747 1.017634 3.376120 4.565055 2.085671 3.911985 4.830542 5.902268 2.649205 4.041570 5.391940 6.183976 5.912784 2.446531 4.747701 5.987004 7.269225 1.798732 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7NO2</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="0.739748"
                                 y3="2.680364"
                                 z3="0.00051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.903694"
                                 y3="-1.443676"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.740882"
                                 y3="0.970389"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.392979"
                                 y3="0.274742"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.557973"
                                 y3="-0.799265"
                                 z3="-0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.803991"
                                 y3="-0.035005"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.068399"
                                 y3="1.668205"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.132327"
                                 y3="-2.141336"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.029645"
                                 y3="-0.513878"
                                 z3="-0.000359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.208079"
                                 y3="-1.411801"
                                 z3="0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.25533"
                                 y3="-2.438373"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.528552"
                                 y3="1.922512"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.446978"
                                 y3="0.908626"
                                 z3="-0.000175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.890476"
                                 y3="-2.930079"
                                 z3="-0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.278378"
                                 y3="-1.650462"
                                 z3="0.00035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.588483"
                                 y3="-3.481659"
                                 z3="0.000262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.823234"
                                 y3="2.977885"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.526009"
                                 y3="1.097699"
                                 z3="-0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.384177"
                                 y3="1.940759"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.735042"
                                 y3="0.753072"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C10H7NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">166.11249999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1270259 0.8850510 0.4957442</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= 4278 NPrTT= 22449 LenC2= 4054 LenP2D= 14575.</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= 3.05D-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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20.</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">-589.527159337634</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.582431225354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055271887719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.606604823988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024173598634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.400291792435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.206313031553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.712242411443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311950619008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.725331899294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013089487852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.727265350369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001933451075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728097552683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000832202314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728149871708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052319025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728159398057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009526349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115373373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044024684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115001702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000371671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115495414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115531482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115565920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115571509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115571753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115571773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115571773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-589.728115571780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-589.728115572</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.869000907506e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.820800150572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.216901164172e+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=56109022.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82762 IEndB=       82762 NGot=   939524096 MDV=   884939315</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   884939315 LenY=   884918138</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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 939523748 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=56032370.</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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 7.07D-15 1.59D-09 XBig12= 1.27D+03 2.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 7.07D-15 1.59D-09 XBig12= 2.99D+02 3.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 7.07D-15 1.59D-09 XBig12= 2.06D+00 1.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 7.07D-15 1.59D-09 XBig12= 1.66D-03 4.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.07D-15 1.59D-09 XBig12= 3.23D-07 6.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 7.07D-15 1.59D-09 XBig12= 2.48D-11 5.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.07D-15 1.59D-09 XBig12= 3.08D-15 6.71D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 308 with 63 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 127.99 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">179.689 -1.553 157.519 0.009 0.002 46.768</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">505.831 33.565 431.559 0.031 0.019 69.057</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">PT760.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T00:54:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.76655 -18.76322 -14.02637 -9.99887 -9.99807 -9.98299 -9.93861 -9.93697 -9.93592 -9.93370 -9.93330 -9.93142 -9.92126 -0.95401 -0.95188 -0.86625 -0.79573 -0.75828 -0.70463 -0.68967 -0.63246 -0.58963 -0.58748 -0.53540 -0.50790 -0.48251 -0.46674 -0.44258 -0.44086 -0.42363 -0.39878 -0.39808 -0.38221 -0.36909 -0.36345 -0.35903 -0.34679 -0.33692 -0.33064 -0.29430 -0.26405 -0.25103 -0.22238 -0.21302 -0.20227</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="99">-0.14812 -0.06872 -0.06115 -0.00287 0.02818 0.05824 0.08986 0.10362 0.12421 0.12594 0.13158 0.13583 0.14733 0.15787 0.17648 0.18680 0.19962 0.20657 0.21202 0.23637 0.24309 0.25054 0.27367 0.27663 0.29874 0.30312 0.31234 0.31966 0.32448 0.32565 0.33975 0.34827 0.34888 0.35736 0.36975 0.38208 0.38391 0.39223 0.40015 0.40352 0.40830 0.41255 0.42733 0.43784 0.47697 0.48086 0.49059 0.51236 0.52146 0.52872 0.56307 0.57198 0.57505 0.60966 0.63714 0.66230 0.67825 0.70936 0.73728 0.74193 0.76194 0.77912 0.81439 0.82927 0.84700 0.85589 0.90977 0.93277 0.94007 0.96074 0.98297 1.01032 1.02533 1.06582 1.09624 1.11863 1.15415 1.15562 1.16747 1.18419 1.24583 1.36871 1.40756 1.45131 1.64442 1.72020 22.22113 22.46425 22.53233 22.56063 22.57778 22.59561 22.66218 22.68273 22.71651 22.76782 31.48338 41.52751 41.55943</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.295226 -0.206634 -0.669698 0.080706 0.301295 0.341702 0.080820 -0.417648 -0.025399 -0.407246 -0.191954 -0.274221 -0.285805 0.287179 0.230085 0.236865 0.261174 0.261937 0.383783 0.308287</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.295226 -0.206634 0.022371 0.080706 0.301295 0.341702 0.080820 -0.130469 -0.025399 -0.177160 0.044911 -0.013048 -0.023869</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.48862357e+00 -1.48813391e-01 -3.87993882e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.79689201e+02 -1.55313352e+00 1.57519287e+02 9.02154040e-03 2.29597606e-03 4.67680029e+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">-0.0003 0.0007 0.0008 5.1454 8.0066 12.3641 86.8385 124.0546 183.6663</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="54">86.8348 124.0482 183.6649 234.4347 282.4282 286.9971 372.2626 393.8114 440.3168 441.4733 459.4004 508.0437 510.9664 529.1099 594.3286 614.2506 631.8166 693.7050 743.3277 770.7179 778.8286 823.9272 831.6872 863.4604 922.8552 928.5926 993.5896 1001.7901 1030.7082 1049.2339 1090.1302 1125.8848 1173.0168 1195.1150 1288.7974 1312.3975 1339.5734 1374.6391 1419.0275 1430.6341 1456.4775 1502.1934 1536.2942 1571.3968 1586.8638 1610.9574 1632.4000 3127.7353 3143.0172 3151.6032 3168.7447 3170.5255 3292.0543 3627.5974</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">6.5099 6.1334 5.0934 4.3631 6.2750 4.2692 5.3906 7.7901 8.5535 5.6651 3.4533 1.4396 6.9638 2.4587 4.1863 6.4272 2.5422 2.9216 7.0858 5.5001 1.9099 1.1249 3.1484 1.8686 1.4493 5.5082 1.3635 1.3192 3.8164 1.7741 2.0154 1.4621 1.2225 1.4711 2.0333 2.7246 2.4520 3.2415 5.4935 4.0861 3.1214 5.2817 6.6386 3.3252 2.7252 2.8855 7.0672 1.0878 1.0868 1.0924 1.0999 1.0976 1.0619 1.0901</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0289 0.0556 0.1012 0.1413 0.2949 0.2072 0.4401 0.7118 0.9771 0.6505 0.4294 0.2189 1.0712 0.4055 0.8712 1.4288 0.5979 0.8284 2.3067 1.9249 0.6826 0.4499 1.2831 0.8208 0.7272 2.7984 0.7931 0.7800 2.3888 1.1507 1.4111 1.0920 0.9911 1.2379 1.9898 2.7649 2.5924 3.6089 6.5175 4.9274 3.9013 7.0223 9.2316 4.8377 4.0432 4.4120 11.0957 6.2698 6.3253 6.3928 6.5072 6.5006 6.7804 8.4519</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">5.7403 6.0323 0.3964 6.5434 0.2332 0.3553 8.0805 2.3956 15.0873 4.2694 6.5501 79.6050 0.8365 23.1846 1.3352 13.8506 10.4383 31.0686 4.7539 0.6092 104.1134 24.5138 94.7520 34.6065 0.0762 0.4075 1.3585 0.0003 11.1841 13.1692 7.9606 34.6457 43.9264 1.8481 28.3804 65.8765 82.9013 3.5031 28.3928 25.0447 30.6792 86.8451 277.7025 15.5486 67.4411 209.5913 16.7393 7.9941 0.5826 15.5717 19.9892 4.5251 53.7597 62.3124</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3240">0.00 0.00 0.08 0.00 0.00 0.41 0.00 0.00 0.24 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 -0.17 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 -0.43 0.00 0.00 -0.32 0.00 0.00 0.29 0.00 0.00 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 -0.26 0.00 0.00 0.27 0.00 0.00 -0.20 0.00 0.00 0.17 0.00 0.00 -0.20 0.00 0.00 -0.47 0.00 0.00 -0.07 0.00 0.00 -0.44 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.12 0.00 0.00 0.22 0.00 0.00 0.28 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 0.08 0.00 0.00 -0.27 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.26 0.00 0.00 -0.59 0.00 0.00 -0.37 0.00 0.00 -0.25 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.21 0.00 0.00 -0.29 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 0.22 0.00 0.00 -0.01 0.00 0.00 -0.19 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 0.24 0.00 0.00 0.04 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.42 -0.11 0.18 0.00 0.28 -0.20 0.00 0.19 -0.18 0.00 0.06 0.13 0.00 0.05 0.15 0.00 0.03 -0.04 0.00 -0.03 0.12 0.00 -0.12 0.12 0.00 0.06 0.00 0.00 -0.12 -0.09 0.00 -0.19 -0.03 0.00 -0.09 -0.02 0.00 -0.07 -0.05 0.00 -0.25 0.24 0.00 -0.14 -0.18 0.00 -0.27 -0.06 0.00 -0.16 -0.03 0.00 -0.07 -0.09 0.00 0.40 -0.13 0.00 0.15 -0.32 0.00 0.00 0.00 -0.14 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.32 0.00 0.00 -0.28 0.00 0.00 0.13 0.00 0.00 -0.20 0.00 0.00 0.08 0.00 0.00 0.62 0.00 0.00 -0.47 0.00 0.00 -0.05 0.00 0.00 0.21 0.20 -0.06 0.00 0.24 -0.16 0.00 -0.30 0.16 0.00 -0.05 0.00 0.00 -0.01 0.03 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.11 0.01 0.00 0.07 -0.01 0.00 -0.11 -0.01 0.00 -0.13 -0.01 0.00 0.11 0.03 0.00 0.10 0.01 0.00 -0.17 0.07 0.00 -0.12 -0.03 0.00 -0.14 -0.01 0.00 0.09 0.02 0.00 0.11 0.07 0.00 -0.59 0.09 0.00 -0.25 0.39 0.00 -0.29 0.31 0.00 0.04 0.20 0.00 -0.24 0.00 0.00 0.05 -0.03 0.00 0.11 -0.08 0.00 0.00 -0.19 0.00 -0.01 0.07 0.00 0.07 -0.13 0.00 0.17 0.06 0.00 0.05 -0.22 0.00 0.05 -0.24 0.00 0.03 0.06 0.00 0.12 0.03 0.00 0.00 -0.06 0.00 0.06 -0.18 0.00 0.01 -0.26 0.00 0.05 0.06 0.00 0.10 -0.08 0.00 -0.46 -0.06 0.00 -0.17 0.31 0.00 0.19 0.31 0.00 -0.24 -0.15 0.00 -0.05 -0.14 0.00 -0.13 0.13 0.00 -0.05 -0.06 0.00 -0.20 0.02 0.00 0.15 0.29 0.00 0.08 -0.03 0.00 -0.08 -0.25 0.00 -0.08 0.06 0.00 0.08 -0.03 0.00 0.11 0.00 0.00 0.21 -0.15 0.00 0.10 -0.06 0.00 -0.04 0.24 0.00 0.15 -0.01 0.00 -0.21 -0.09 0.00 0.23 -0.05 0.00 0.21 -0.06 0.00 -0.10 -0.37 0.00 -0.06 0.14 0.00 -0.17 -0.08 0.00 0.01 0.16 0.00 0.17 -0.04 0.00 -0.06 0.11 0.00 0.20 -0.04 0.00 0.18 -0.08 0.00 -0.11 0.13 0.00 -0.17 -0.06 0.00 0.09 -0.09 0.00 -0.12 0.07 0.00 0.16 -0.24 0.00 -0.03 -0.07 0.00 -0.12 0.15 0.00 0.04 -0.31 0.00 -0.26 0.02 0.00 0.22 -0.22 0.00 0.02 0.17 0.00 -0.25 0.09 0.00 0.07 0.45 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.22 0.00 0.00 -0.17 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 -0.20 0.00 0.00 -0.33 0.00 0.00 0.60 0.00 0.00 -0.18 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 -0.44 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 0.21 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 -0.91 -0.08 0.00 0.00 -0.04 0.15 0.00 0.17 0.17 0.00 0.03 -0.03 0.00 0.08 -0.15 0.00 0.04 0.22 0.00 -0.01 -0.04 0.00 -0.20 -0.22 0.00 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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="20">8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">173.04768</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
                            size="3">1.12703 0.88505 0.49574</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.146836</scalar>
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-589.571485</scalar>
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                             units="nonsi:hartree">-589.570541</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-589.616297</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.353</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">96.509</scalar>
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                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.529</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.382</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.380</scalar>
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                        y3="0.237989"
                        z3="0.000102"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.245471"
                        y3="1.677479"
                        z3="0.000027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.19704"
                        y3="-2.106814"
                        z3="-0.000005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.899587"
                        y3="-0.745715"
                        z3="-0.000312"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.419844"
                        y3="-1.072954"
                        z3="0.000264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.611852"
                        y3="-2.216952"
                        z3="0.000208"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.726463"
                        y3="1.735639"
                        z3="0.000021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50212"
                        y3="0.608773"
                        z3="-0.000128"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.449657"
                        y3="-2.989247"
                        z3="-0.000071"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.512356"
                        y3="-1.167376"
                        z3="0.000397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.080593"
                        y3="-3.206759"
                        z3="0.000309"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.158679"
                        y3="2.742534"
                        z3="0.000177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.596703"
                        y3="0.652886"
                        z3="-0.000106"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.149192"
                        y3="2.2733"
                        z3="-0.000331"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.645808"
                        y3="1.275513"
                        z3="0.000156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">166.11249999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7NO2/c11-7-3-1-2-6-8(12)4-5-9(13)10(6)7/h1-5H,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,13,12,5,6,9,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:20O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s3s4;s1s4;s5;s2s5;s6;s8s10;s7;s9s12;s8;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
