<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152163</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.5439"
                        y3="1.5150"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.0593"
                        y3="3.0891"
                        z3="-0.0010"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.6237"
                        y3="0.6369"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.2059"
                        y3="-0.6092"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1348"
                        y3="-0.0710"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4278"
                        y3="-2.0172"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4068"
                        y3="0.1510"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2189"
                        y3="-0.9859"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.6932"
                        y3="-0.3746"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6761"
                        y3="-2.8706"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7239"
                        y3="-2.5646"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9746"
                        y3="-2.3643"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.4673"
                        y3="1.3078"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8670"
                        y3="-1.7606"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.5458"
                        y3="-0.5229"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.8865"
                        y3="1.7218"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.7918"
                        y3="1.7544"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8316"
                        y3="0.8385"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.3218"
                        y3="3.1263"
                        z3="0.0014"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.5434"
                        y3="-3.9511"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.8616"
                        y3="-3.6453"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.8024"
                        y3="-3.0719"
                        z3="0.0013"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6945"
                        y3="2.0700"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8561"
                        y3="-2.2066"
                        z3="-0.0009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3767"
                        y3="-1.2263"
                        z3="0.0008"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.8670"
                        y3="1.1671"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9476"
                        y3="3.6455"
                        z3="-0.8860"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4138"
                        y3="3.1943"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9480"
                        y3="3.6440"
                        z3="0.8898"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.0234"
                        y3="3.2178"
                        z3="-0.0008"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C 16 H 11 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/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-9884.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=000152163.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152163</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 16 17 30 9 16 5 6 7 8 13 10 11 9 12 15 14 12 20 14 21 22 17 23 24 18 25 19 18 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3709 1.3584 1.3612 0.9727 1.3744 1.3117 1.4447 1.4254 1.4213 1.4186 1.4183 1.3953 1.407 1.3896 1.3999 1.4054 1.3969 1.3937 1.0886 1.3975 1.0894 1.089 1.3978 1.0854 1.085 1.3911 1.0887 1.4704 1.3857 1.0863 1.0941 1.0941 1.0941</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 17 9 5 5 6 4 4 8 4 4 10 1 1 4 5 5 12 3 3 7 6 6 12 6 6 14 8 8 10 5 5 17 9 9 11 8 8 18 1 1 3 2 2 13 15 15 17 16 16 16 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">16 30 16 6 7 7 8 13 13 10 11 11 4 9 9 12 15 15 7 14 14 12 20 20 14 21 21 10 22 22 17 23 23 11 24 24 18 25 25 3 19 19 13 18 18 17 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">104.4961 108.9366 103.1919 120.8282 125.793 113.3787 117.966 125.4302 116.6038 118.7507 121.8526 119.3967 128.0745 106.4843 125.4411 120.1115 120.6025 119.286 110.3876 130.241 119.3714 120.9918 120.7052 118.303 121.9829 120.1578 117.8593 121.3518 120.4733 118.1749 122.1914 121.0462 116.7624 117.9733 121.4187 120.608 121.0916 120.5148 118.3937 115.4401 115.9763 128.5836 119.9663 120.0419 119.9918 119.519 119.4636 121.0174 110.5738 110.7831 110.5753 108.1579 108.4937 108.1685</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">16 16 7 7 30 30 16 16 9 9 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 8 8 4 4 11 11 4 4 10 10 1 1 4 4 5 5 15 15 5 5 12 12 3 3 7 7 6 6 20 20 6 6 21 21 5 5 23 23 8 8 25 25 1 1 1 3 3 3 2 2 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 2 2 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">7 7 16 16 17 17 9 9 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 9 3 19 13 18 7 14 1 19 8 13 8 13 10 11 10 11 1 9 1 9 12 15 12 15 17 23 17 23 12 20 12 20 14 21 14 21 3 14 3 14 10 22 10 22 18 25 18 25 11 24 11 24 8 22 8 22 9 24 9 24 2 18 2 18 17 26 17 26 27 28 29 27 28 29 15 26 15 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-179.9868 -0.0096 0.0017 179.9782 -179.9951 -0.0244 -0.013 179.9886 0.0069 -179.966 -0.009 179.999 179.9764 -0.0156 0.0143 -179.99 -179.9728 0.0229 -0.027 179.9998 179.9594 -0.0138 -0.0104 179.999 179.9822 -0.0083 179.9958 -0.0215 0.0038 179.9864 0.0 179.9919 -179.9958 -0.0039 -0.0102 179.99 179.9855 -0.0143 0.0145 -179.9869 179.9925 -0.0089 0.0251 -179.9991 -179.9842 -0.0085 0.009 179.999 -179.9816 0.0084 -179.979 0.0054 0.0227 -179.9929 -0.0199 -179.9962 179.988 0.0117 -0.0137 -179.9983 179.986 0.0015 179.9711 0.0003 -0.0123 -179.983 -0.0046 -179.9949 -179.9949 0.0148 60.0876 179.9878 -60.0977 -119.9396 -0.0393 119.8752 -179.9708 0.0194 0.0 179.9901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 48637 LenC2= 8399 LenP2D= 28115.</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= 212 RedAO= T EigKep= 2.40D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 4 out of a maximum of 177</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="84">0.01157 0.01693 0.01705 0.01731 0.01787 0.01913 0.01935 0.01973 0.01988 0.02003 0.02042 0.02058 0.02061 0.02109 0.02122 0.02126 0.02127 0.02129 0.02149 0.02162 0.02196 0.02204 0.02204 0.02245 0.02464 0.07468 0.07677 0.13574 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16039 0.16100 0.16200 0.20766 0.22386 0.22584 0.22791 0.23977 0.24413 0.24681 0.24859 0.25000 0.25000 0.25162 0.25753 0.30773 0.33552 0.34344 0.34345 0.34379 0.34890 0.34931 0.34974 0.34988 0.35279 0.35383 0.35434 0.37021 0.37429 0.37851 0.39802 0.40108 0.40727 0.42772 0.43368 0.44558 0.44838 0.45078 0.45268 0.45609 0.45875 0.46607 0.47002 0.47525 0.48629 0.52570 0.52838 0.54646 0.61104</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.06053626D-05.</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">0.00200717 0.00000465 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000245 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">2.68322 2.70837 2.65750 1.86997 2.68827 2.50412 2.76147 2.73890 2.67811 2.73444 2.69356 2.73098 2.71861 2.68013 2.72799 2.69791 2.67921 2.61126 2.07131 2.64132 2.07124 2.07207 2.64964 2.06171 2.06580 2.64166 2.07160 2.81371 2.69644 2.07493 2.08833 2.07902 2.08834 1.82081 1.93648 1.83713 2.09673 2.19910 1.98736 2.06710 2.13934 2.07674 2.07707 2.11738 2.08874 2.24050 1.86390 2.17879 2.09500 2.07792 2.11027 1.91698 2.26632 2.09989 2.11577 2.06214 2.10527 2.13844 2.05371 2.09103 2.11470 2.06588 2.10261 2.09997 2.11086 2.07236 2.04451 2.10405 2.13463 2.11939 2.07225 2.09155 1.98596 2.04157 2.25565 2.03820 2.13010 2.11488 2.07748 2.10489 2.10082 1.94040 1.89805 1.94040 1.90521 1.87409 1.90517 3.14159 -0.00003 0.00001 -3.14158 3.14148 -0.00011 -0.00003 3.14158 0.00002 -3.14158 0.00001 -3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14158 -0.00001 -0.00001 -3.14158 3.14158 0.00001 0.00002 3.14159 -3.14158 0.00000 -3.14158 0.00004 0.00001 -3.14156 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00004 -3.14157 -3.14157 0.00000 -0.00003 -3.14158 3.14158 0.00003 -0.00001 -3.14158 3.14156 -0.00001 3.14156 -0.00001 -0.00001 -3.14157 0.00002 3.14157 -3.14157 -0.00002 0.00000 3.14157 -3.14159 -0.00002 3.14159 0.00000 -0.00003 3.14157 0.00002 -3.14159 -3.14159 -0.00002 1.04314 3.14126 -1.04386 -2.09844 -0.00033 2.09774 3.14158 0.00000 -0.00002 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">-0.00074 0.00199 0.00023 -0.00026 -0.00049 -0.00198 -0.00061 -0.00046 0.00003 -0.00067 -0.00001 -0.00027 -0.00034 -0.00113 -0.00034 -0.00040 -0.00035 0.00026 -0.00014 0.00031 -0.00021 -0.00011 -0.00002 0.00008 -0.00010 0.00021 -0.00009 -0.00023 -0.00064 -0.00021 -0.00022 -0.00013 -0.00022 -0.00081 0.00006 0.00055 0.00015 -0.00041 0.00027 0.00004 0.00000 -0.00004 -0.00004 -0.00002 0.00006 -0.00033 0.00061 -0.00029 0.00014 0.00023 -0.00036 -0.00012 -0.00023 0.00036 -0.00010 0.00017 -0.00007 -0.00029 0.00038 -0.00009 -0.00018 0.00017 0.00002 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00004 -0.00022 0.00021 0.00002 -0.00022 -0.00073 0.00096 0.00041 -0.00030 -0.00011 0.00015 -0.00018 0.00003 -0.00011 0.00034 -0.00011 -0.00012 0.00010 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">0.00163 0.00383 0.00132 0.00019 0.00123 -0.00142 0.00061 -0.00033 -0.00041 -0.00108 0.00011 0.00027 -0.00069 -0.00144 0.00020 -0.00047 -0.00052 -0.00100 -0.00004 -0.00011 0.00003 -0.00002 -0.00025 -0.00033 -0.00019 -0.00037 0.00005 0.00026 -0.00084 -0.00038 -0.00018 -0.00002 -0.00018 -0.00017 -0.00136 0.00168 -0.00053 0.00055 -0.00002 0.00015 -0.00026 0.00011 0.00029 0.00045 -0.00074 0.00015 0.00030 -0.00045 0.00018 0.00001 -0.00019 -0.00017 -0.00057 0.00073 -0.00007 -0.00162 0.00169 -0.00061 -0.00093 0.00154 -0.00002 -0.00151 0.00153 -0.00062 0.00006 0.00056 -0.00011 -0.00090 0.00101 0.00041 -0.00085 0.00044 -0.00163 0.00004 0.00159 -0.00017 -0.00061 0.00078 -0.00069 0.00117 -0.00047 -0.00005 -0.00016 -0.00004 0.00039 -0.00050 0.00038 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00035 0.00000 0.00034 -0.00033 0.00001 0.00035 0.00000 0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">-0.00165 0.00461 0.00067 -0.00042 -0.00144 -0.00305 -0.00181 -0.00087 0.00008 -0.00121 -0.00002 -0.00003 -0.00012 -0.00207 -0.00031 -0.00058 -0.00054 0.00085 -0.00034 0.00082 -0.00059 -0.00024 0.00007 0.00043 -0.00014 0.00070 -0.00021 -0.00086 -0.00075 -0.00039 -0.00050 -0.00033 -0.00051 -0.00358 0.00092 0.00074 0.00063 -0.00184 0.00120 0.00002 -0.00019 0.00018 -0.00030 -0.00006 0.00036 -0.00148 0.00310 -0.00162 0.00048 0.00079 -0.00128 -0.00098 -0.00065 0.00163 -0.00013 0.00102 -0.00089 -0.00085 0.00212 -0.00128 -0.00070 0.00097 -0.00027 -0.00021 0.00009 0.00013 -0.00031 0.00003 0.00028 -0.00125 0.00126 -0.00001 0.00071 -0.00410 0.00339 0.00138 -0.00094 -0.00044 0.00094 -0.00133 0.00039 -0.00077 0.00204 -0.00077 -0.00065 0.00076 -0.00065 0.00002 0.00008 -0.00003 -0.00006 0.00003 0.00003 0.00009 0.00003 -0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00003 0.00001 0.00000 0.00004 -0.00003 0.00007 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00010 -0.00005 -0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00006 0.00003 0.00000 -0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00004 0.00008 -0.00003 0.00000 0.00004 0.00001 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">-0.00002 0.00844 0.00198 -0.00023 -0.00021 -0.00447 -0.00119 -0.00120 -0.00033 -0.00229 0.00009 0.00024 -0.00080 -0.00351 -0.00011 -0.00106 -0.00106 -0.00015 -0.00039 0.00071 -0.00057 -0.00026 -0.00018 0.00010 -0.00032 0.00032 -0.00015 -0.00060 -0.00159 -0.00077 -0.00068 -0.00036 -0.00068 -0.00375 -0.00043 0.00242 0.00010 -0.00129 0.00119 0.00017 -0.00045 0.00029 -0.00001 0.00039 -0.00038 -0.00133 0.00340 -0.00207 0.00067 0.00080 -0.00147 -0.00115 -0.00122 0.00237 -0.00021 -0.00060 0.00081 -0.00145 0.00119 0.00026 -0.00072 -0.00054 0.00127 -0.00083 0.00014 0.00069 -0.00041 -0.00087 0.00128 -0.00085 0.00041 0.00043 -0.00092 -0.00406 0.00498 0.00121 -0.00155 0.00034 0.00024 -0.00016 -0.00008 -0.00082 0.00188 -0.00081 -0.00027 0.00026 -0.00027 0.00000 0.00006 -0.00002 -0.00004 0.00005 0.00004 0.00007 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 0.00006 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00008 -0.00005 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00034 0.00004 0.00042 -0.00036 0.00001 0.00039 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">2.68320 2.71681 2.65948 1.86973 2.68806 2.49965 2.76028 2.73770 2.67779 2.73215 2.69365 2.73122 2.71781 2.67661 2.72788 2.69685 2.67815 2.61111 2.07092 2.64204 2.07067 2.07181 2.64946 2.06181 2.06548 2.64198 2.07145 2.81311 2.69486 2.07416 2.08765 2.07866 2.08766 1.81705 1.93605 1.83955 2.09683 2.19781 1.98855 2.06727 2.13889 2.07703 2.07706 2.11776 2.08836 2.23917 1.86730 2.17672 2.09567 2.07872 2.10880 1.91583 2.26510 2.10226 2.11557 2.06154 2.10608 2.13699 2.05490 2.09129 2.11397 2.06534 2.10388 2.09914 2.11100 2.07305 2.04409 2.10318 2.13591 2.11854 2.07267 2.09198 1.98504 2.03751 2.26063 2.03941 2.12855 2.11522 2.07772 2.10473 2.10074 1.93959 1.89992 1.93959 1.90494 1.87435 1.90490 3.14158 0.00003 -0.00001 3.14157 3.14153 -0.00007 0.00003 -3.14157 -0.00001 -3.14159 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00004 3.14158 -3.14155 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14158 3.14159 0.00001 0.00001 -3.14158 -3.14158 0.00002 -0.00004 3.14157 3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 -3.14159 -0.00001 -0.00001 3.14157 0.00000 -3.14159 3.14158 0.00000 0.00000 -3.14158 3.14159 0.00001 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 1.04281 3.14129 -1.04344 -2.09881 -0.00032 2.09813 -3.14159 0.00000 0.00000 3.14159</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">0.001986 0.000321 0.008340 0.002009</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">-2.882101e-05</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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 16 17 30 9 16 5 6 7 8 13 10 11 9 12 15 14 12 20 14 21 22 17 23 24 18 25 19 18 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4199 1.4332 1.4063 0.9895 1.4226 1.3251 1.4613 1.4494 1.4172 1.447 1.4254 1.4452 1.4386 1.4183 1.4436 1.4277 1.4178 1.3818 1.0961 1.3977 1.0961 1.0965 1.4021 1.091 1.0932 1.3979 1.0962 1.489 1.4269 1.098 1.1051 1.1002 1.1051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0007|-DE/DX =    0.002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.002|-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0007|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0011|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 17 9 5 5 6 4 4 8 4 4 10 1 1 4 5 5 12 3 3 7 6 6 12 6 6 14 8 8 10 5 5 17 9 9 11 8 8 18 1 1 3 2 2 13 15 15 17 16 16 16 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">16 30 16 6 7 7 8 13 13 10 11 11 4 9 9 12 15 15 7 14 14 12 20 20 14 21 21 10 22 22 17 23 23 11 24 24 18 25 25 3 19 19 13 18 18 17 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">104.3245 110.9522 105.2599 120.1337 125.999 113.8673 118.4363 122.5753 118.9884 119.0074 121.3168 119.6758 128.371 106.7936 124.8355 120.0346 119.0558 120.9096 109.8346 129.8503 120.3151 121.2248 118.152 120.6232 122.5237 117.6691 119.8072 121.1632 118.3662 120.4706 120.3196 120.9432 118.7372 117.1417 120.553 122.3053 121.4318 118.7314 119.8367 113.7873 116.9736 129.2391 116.7805 122.0458 121.1737 119.0307 120.6011 120.3683 111.177 108.75 111.1769 109.1602 107.3777 109.1583</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =   -0.0008|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0003|-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 =   -0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0007|-DE/DX =    0.001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-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 =   -0.0001|-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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">16 16 7 7 30 30 16 16 9 9 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 8 8 4 4 11 11 4 4 10 10 1 1 4 4 5 5 15 15 5 5 12 12 3 3 7 7 6 6 20 20 6 6 21 21 5 5 23 23 8 8 25 25 1 1 1 3 3 3 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 2 2 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">7 7 16 16 17 17 9 9 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 14 14 14 14 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">4 9 3 19 13 18 7 14 1 19 8 13 8 13 10 11 10 11 1 9 1 9 12 15 12 15 17 23 17 23 12 20 12 20 14 21 14 21 3 14 3 14 10 22 10 22 18 25 18 25 11 24 11 24 8 22 8 22 9 24 9 24 2 18 2 18 17 26 17 26 27 28 29 27 28 29 15 26 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">179.9996 -0.0017 0.0005 180.0008 179.9938 -0.0063 -0.002 -180.0007 0.0009 -179.9994 0.0003 -179.9996 -179.9998 0.0002 -0.0009 -180.0007 179.9992 -0.0006 -0.0008 180.0006 -180.001 0.0005 0.001 179.9997 180.001 -0.0003 180.0005 0.002 0.0006 -179.998 0.0001 -179.9998 179.9999 0.0 0.0002 -179.9999 -179.9996 0.0003 0.0023 180.0012 180.0011 0.0 -0.0019 180.0006 179.9994 0.0019 -0.0006 180.0005 179.9981 -0.0007 -180.0018 -0.0003 -0.0004 180.001 0.0013 -180.0012 180.0012 -0.0013 0.0003 -180.0012 180.0004 -0.0011 179.9999 0.0 -0.0015 179.9986 0.0012 -179.9998 -180.0 -0.0009 59.7678 179.9808 -59.8086 -120.2319 -0.0189 120.1917 -180.0008 0.0001 -0.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.5439"
                                 y3="1.5150"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.0593"
                                 y3="3.0891"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.6237"
                                 y3="0.6369"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.2059"
                                 y3="-0.6092"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1348"
                                 y3="-0.0710"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4278"
                                 y3="-2.0172"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4068"
                                 y3="0.1510"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.2189"
                                 y3="-0.9859"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.6932"
                                 y3="-0.3746"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6761"
                                 y3="-2.8706"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7239"
                                 y3="-2.5646"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9746"
                                 y3="-2.3643"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.4673"
                                 y3="1.3078"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8670"
                                 y3="-1.7606"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5458"
                                 y3="-0.5229"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.8865"
                                 y3="1.7218"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.7918"
                                 y3="1.7544"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8316"
                                 y3="0.8385"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.3218"
                                 y3="3.1263"
                                 z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.5434"
                                 y3="-3.9511"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.8616"
                                 y3="-3.6453"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.8024"
                                 y3="-3.0719"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.6945"
                                 y3="2.0700"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8561"
                                 y3="-2.2066"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3767"
                                 y3="-1.2263"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.8670"
                                 y3="1.1671"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.9476"
                                 y3="3.6455"
                                 z3="-0.8860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.4138"
                                 y3="3.1943"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.9480"
                                 y3="3.6440"
                                 z3="0.8898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.0234"
                                 y3="3.2178"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.864899 0.000000 2.257571 7.118692 0.000000 2.510472 4.933453 3.637873 0.000000 3.113010 3.699991 4.810867 1.444692 0.000000 3.704337 6.183378 4.154278 1.425378 2.495879 0.000000 1.370873 5.345885 2.269525 1.421290 2.551277 2.378977 0.000000 4.518093 4.160757 6.063782 2.453886 1.418561 2.840528 3.799769 0.000000 2.211669 6.714795 1.374395 2.498339 3.840020 2.798244 1.389633 4.949991 0.000000 4.915474 6.418541 5.548949 2.427314 2.836929 1.395309 3.669951 2.435637 4.193113 0.000000 4.083569 7.405628 3.722747 2.475462 3.793443 1.406955 2.734051 4.247113 2.394920 2.419429 0.000000 5.237252 5.560229 6.352021 2.799099 2.442231 2.427345 4.214333 1.399882 5.074176 1.393715 3.703920 0.000000 3.018320 2.389036 5.135016 2.544501 1.418325 3.827144 3.098167 2.413703 4.487787 4.252649 5.017892 3.706976 0.000000 3.532726 7.657716 2.514081 2.899513 4.343864 2.452660 2.405493 5.144564 1.396855 3.712904 1.397531 4.879093 5.310484 0.000000 5.482525 3.644616 7.262704 3.752693 2.452985 4.245283 4.998239 1.405359 6.240762 3.707678 5.651396 2.420625 2.769770 6.531149 0.000000 1.358433 6.100988 1.311668 3.552348 4.402838 4.474967 2.157991 5.778992 2.105293 5.812251 4.441268 6.350315 4.373439 3.482455 6.812721 0.000000 4.342304 1.361242 6.512100 3.817435 2.465306 4.958910 4.494345 2.799546 5.883695 5.085943 6.248624 4.198989 1.397767 6.661625 2.398877 5.678394 0.000000 5.417901 2.379422 7.458025 4.289201 2.846036 5.128110 5.283322 2.435002 6.636613 4.869764 6.514957 3.702212 2.410427 7.185163 1.391076 6.775920 1.385661 0.000000 2.399420 6.381209 2.507640 4.864442 5.484890 5.901765 3.538310 6.899967 3.556887 7.207358 5.910975 7.628797 5.122736 4.908018 7.776927 1.470411 6.265638 7.510337 0.000000 5.851074 7.476241 6.197941 3.424872 3.924912 2.164070 4.542082 3.405835 4.823581 1.088618 2.657637 2.136883 5.339440 4.053285 4.557078 6.629179 6.132539 5.809693 8.064079 0.000000 5.170071 8.340707 4.630576 3.458214 4.664122 2.169445 3.823446 4.870615 3.374765 2.653315 1.089437 4.044427 5.967812 2.136100 6.244146 5.464081 7.128176 7.246861 6.927247 2.424364 0.000000 6.319017 6.166354 7.419566 3.887771 3.433117 3.398027 5.301363 2.166072 6.121850 2.135808 4.554640 1.089014 4.578675 5.819073 2.655192 7.439297 4.826312 4.043573 8.713410 2.424061 4.699115 0.000000 2.306179 2.575042 4.549794 2.826452 2.185806 4.238486 2.845703 3.415014 4.177629 4.940634 5.227636 4.615374 1.085435 5.230466 3.853965 3.597889 2.120913 3.370162 4.152883 6.022996 6.260855 5.557192 0.000000 4.381390 8.710178 2.852981 3.984426 5.428616 3.433528 3.399610 6.196429 2.169922 4.580582 2.162046 5.832833 6.378840 1.085005 7.590980 4.046289 7.738481 8.268819 5.359599 4.732746 2.459245 6.714490 6.244779 0.000000 6.524433 4.512009 8.214494 4.623963 3.441604 4.869163 5.945236 2.171150 7.121017 4.049465 6.245668 2.658031 3.858273 7.263379 1.088654 7.838710 3.375868 2.135541 8.843757 4.703055 6.690886 2.425832 4.942084 8.290958 0.000000 6.420333 2.638535 8.507238 5.374901 3.932201 6.178566 6.355551 3.412894 7.715793 5.819507 7.574005 4.564730 3.402610 8.269594 2.145150 7.773317 2.156705 1.086292 8.419912 6.699962 8.272439 4.715050 4.269073 9.352771 2.443104 0.000000 2.700913 6.097184 3.208337 5.138468 5.591333 6.261021 3.920467 6.994864 4.124344 7.508438 6.391171 7.818717 5.073507 5.478701 7.766950 2.118934 6.107505 7.390680 1.094108 8.407248 7.424247 8.886690 4.065749 5.987975 8.841166 8.245956 0.000000 3.325113 7.473841 2.676669 5.672128 6.438101 6.561092 4.278285 7.840075 3.962009 7.917708 6.356138 8.468157 6.176263 5.190725 8.784806 2.121533 7.348060 8.575338 1.094115 8.696584 7.300264 9.557134 5.230562 5.429618 9.839441 9.499620 1.772081 0.000000 2.700990 6.098286 3.208009 5.138200 5.591295 6.260393 3.920284 6.994572 4.123897 7.507661 6.390430 7.818043 5.073969 5.478070 7.766822 2.118926 6.108027 7.390886 1.094072 8.406292 7.423383 8.885935 4.066793 5.987279 8.840892 8.246250 1.775801 1.772170 0.000000 5.821886 0.972652 8.070885 5.703763 4.377238 6.871565 6.236372 4.574638 7.616958 6.947880 8.152767 5.946211 3.190885 8.500710 3.771066 7.069988 1.912689 2.387018 7.345770 7.968910 9.040761 6.407119 3.521224 9.566119 4.458122 2.217438 7.039982 8.437233 7.040968 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5850439 0.3259251 0.2095920</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.96279 -9.93148 -9.92753 -9.92333 -9.91575 -9.91100 -9.91043 -9.91024 -9.90742 -9.90479 -9.90475 -9.90221 -9.90022 -9.89856 -1.07724 -0.99865 -0.87293 -0.81856 -0.78633 -0.74876 -0.72054 -0.71074 -0.68277 -0.67063 -0.64309 -0.59761 -0.58334 -0.57485 -0.55369 -0.54375 -0.50715 -0.50057 -0.47926 -0.46095 -0.44914 -0.44372 -0.43044 -0.41001 -0.39680 -0.38967 -0.38365 -0.38353 -0.37773 -0.37398 -0.36567 -0.35136 -0.34788 -0.34555 -0.33595 -0.31839 -0.31542 -0.30846 -0.29672 -0.29240 -0.26751 -0.25055 -0.23750 -0.22236 -0.20710 -0.18133</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07426 -0.06184 -0.03347 -0.00644 0.00108 0.03294 0.04908 0.07553 0.09552 0.10078 0.10552 0.11518 0.11594 0.13527 0.14093 0.14448 0.15093 0.16244 0.16258 0.16475 0.17401 0.18243 0.18445 0.19522 0.20191 0.21924 0.22312 0.23030 0.23681 0.24074 0.24673 0.25563 0.25888 0.26245 0.26736 0.27320 0.29193 0.29473 0.30189 0.31373 0.31447 0.31949 0.32429 0.33790 0.34533 0.34962 0.35601 0.36021 0.36906 0.37103 0.37745 0.37849 0.38839 0.39108 0.39566 0.40216 0.40393 0.40823 0.41365 0.41462 0.42293 0.42551 0.45098 0.45563 0.46506 0.47031 0.48803 0.49624 0.49733 0.50469 0.51304 0.53495 0.54257 0.54730 0.56784 0.59551 0.61169 0.61218 0.61683 0.63288 0.64946 0.65626 0.68499 0.68910 0.69254 0.69978 0.71044 0.71588 0.71862 0.76797 0.77800 0.78955 0.81321 0.82181 0.84057 0.88293 0.89087 0.90125 0.92798 0.94188 0.95122 0.96837 0.98214 0.99114 1.00659 1.01883 1.02432 1.06666 1.06760 1.08002 1.10066 1.12085 1.13334 1.15003 1.16670 1.19549 1.21501 1.23029 1.26057 1.27778 1.29080 1.38429 1.40790 1.45141 1.45750 1.47707 1.73172 1.78975 22.26797 22.43962 22.45587 22.51893 22.57228 22.58784 22.60692 22.63343 22.64285 22.69158 22.70791 22.71891 22.77516 22.79532 22.80158 22.83376 31.54516 41.51807 41.53016</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.84186 -18.79864 -14.00099 -9.99314 -9.96863 -9.96279 -9.93148 -9.92753 -9.92333 -9.91575 -9.91100 -9.91043 -9.91024 -9.90742 -9.90479 -9.90475 -9.90221 -9.90022 -9.89856 -1.07724 -0.99865 -0.87293 -0.81856 -0.78633 -0.74876 -0.72054 -0.71074 -0.68277 -0.67063 -0.64309 -0.59761 -0.58334 -0.57485 -0.55369 -0.54375 -0.50715 -0.50057 -0.47926 -0.46095 -0.44914 -0.44372 -0.43044 -0.41001 -0.39680 -0.38967 -0.38365 -0.38353 -0.37773 -0.37398 -0.36567 -0.35136 -0.34788 -0.34555 -0.33595 -0.31839 -0.31542 -0.30846 -0.29672 -0.29240 -0.26751 -0.25055 -0.23750 -0.22236 -0.20710 -0.18133 -0.07426 -0.06184 -0.03347 -0.00644 0.00108 0.03294 0.04908 0.07553 0.09552 0.10078 0.10552 0.11518 0.11594 0.13527 0.14093 0.14448 0.15093 0.16244 0.16258 0.16475 0.17401 0.18243 0.18445 0.19522 0.20191 0.21924 0.22312 0.23030 0.23681 0.24074 0.24673 0.25563 0.25888 0.26245 0.26736 0.27320 0.29193 0.29473 0.30189 0.31373 0.31447 0.31949 0.32429 0.33790 0.34533 0.34962 0.35601 0.36021 0.36906 0.37103 0.37745 0.37849 0.38839 0.39108 0.39566 0.40216 0.40393 0.40823 0.41365 0.41462 0.42293 0.42551 0.45098 0.45563 0.46506 0.47031 0.48803 0.49624 0.49733 0.50469 0.51304 0.53495 0.54257 0.54730 0.56784 0.59551 0.61169 0.61218 0.61683 0.63288 0.64946 0.65626 0.68499 0.68910 0.69254 0.69978 0.71044 0.71588 0.71862 0.76797 0.77800 0.78955 0.81321 0.82181 0.84057 0.88293 0.89087 0.90125 0.92798 0.94188 0.95122 0.96837 0.98214 0.99114 1.00659 1.01883 1.02432 1.06666 1.06760 1.08002 1.10066 1.12085 1.13334 1.15003 1.16670 1.19549 1.21501 1.23029 1.26057 1.27778 1.29080 1.38429 1.40790 1.45141 1.45750 1.47707 1.73172 1.78975 22.26797 22.43962 22.45587 22.51893 22.57228 22.58784 22.60692 22.63343 22.64285 22.69158 22.70791 22.71891 22.77516 22.79532 22.80158 22.83376 31.54516 41.51807 41.53016</array>
                     <matrix cols="212"
                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">1.13229 0.85928 0.95364 0.88174 1.12796 1.11354 1.22750 0.23273 0.24409 0.44556 1.13223 0.85949 0.94747 0.88130 1.08637 1.08480 1.31375 0.26628 0.31348 0.52193 1.15976 0.83024 0.89238 0.74447 1.13758 0.92043 0.88238 0.26481 -0.09319 0.28710 1.17423 0.81369 0.74478 0.48427 0.90998 0.91943 0.81509 -0.05943 -0.08069 0.21560 1.17428 0.81372 0.75141 0.43402 0.91639 0.92933 0.78505 -0.16797 -0.10795 0.21505 1.17426 0.81376 0.75792 0.38988 0.94642 0.92242 0.78515 -0.10674 -0.43014 0.20301 1.17425 0.81365 0.76564 0.32189 0.98720 0.74495 0.87277 0.00695 -0.00356 0.21104 1.17424 0.81376 0.75521 0.39627 0.93033 0.93752 0.79390 -0.27878 -0.19567 0.20410 1.17421 0.81383 0.76305 0.35021 0.87886 0.94324 0.84048 0.12294 -0.04777 0.22532 1.17431 0.81393 0.74729 0.57292 0.93090 0.94274 0.76917 0.14309 0.18590 0.25380 1.17433 0.81398 0.74948 0.56064 0.91881 0.94457 0.77189 0.09509 0.19888 0.25474 1.17433 0.81392 0.74954 0.56775 0.94557 0.93016 0.75914 0.23340 0.09861 0.24936 1.17425 0.81398 0.74213 0.57818 0.92698 0.93542 0.79556 0.14722 0.18836 0.24758 1.17433 0.81402 0.74957 0.55786 0.95625 0.91893 0.75955 0.13300 0.05358 0.23018 1.17434 0.81394 0.75192 0.55379 0.93588 0.93516 0.75835 0.10741 0.17659 0.24085 1.17442 0.81391 0.79364 0.27377 0.75069 0.96260 0.82474 0.08879 -0.06001 0.19233 1.17436 0.81391 0.77562 0.26890 0.97746 0.78303 0.81236 -0.13112 -0.00841 0.19321 1.17427 0.81403 0.74344 0.55516 0.92354 0.93402 0.80741 0.12791 0.11842 0.27233 1.17410 0.81433 0.72627 0.69437 0.95515 0.87753 0.94355 0.22407 0.16352 0.20118 0.51985 0.23349 0.51871 0.23293 0.52025 0.23764 0.51338 0.18888 0.51700 0.22607 0.51954 0.23635 0.51914 0.25472 0.50877 0.24290 0.50754 0.22798 0.50878 0.24286 0.49361 0.14973</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.1791 0.2336 0.0017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1877</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.2496 -94.3102 -113.4925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6651 -0.0016 0.0022</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1012 6.0405 -13.1417 0.6651 -0.0016 0.0022</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">148.5143 -25.5271 -0.0058 -11.4182 39.8390 0.0134 -7.2110 6.3757 0.0163 -0.0216</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3786.7644 -2197.7840 -126.3717 231.0200 -0.0170 2.9750 -0.0106 -0.0082 0.0088 -797.9766 -760.5200 -437.7241 0.0088 0.0141 -0.9322</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.505283"
                                 y3="1.56611"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.993329"
                                 y3="3.136351"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.63917"
                                 y3="0.678083"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.187413"
                                 y3="-0.621589"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.177687"
                                 y3="-0.100126"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.419814"
                                 y3="-2.052198"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.374702"
                                 y3="0.152227"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.275418"
                                 y3="-1.042891"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.68904"
                                 y3="-0.380675"
                                 z3="0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.715349"
                                 y3="-2.946587"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.752837"
                                 y3="-2.593205"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.009313"
                                 y3="-2.461743"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.465969"
                                 y3="1.295788"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.892355"
                                 y3="-1.783795"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.614525"
                                 y3="-0.54788"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.920655"
                                 y3="1.791496"
                                 z3="0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.794465"
                                 y3="1.744194"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.88472"
                                 y3="0.823663"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.37893"
                                 y3="3.20817"
                                 z3="0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.523463"
                                 y3="-4.025748"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.8594"
                                 y3="-3.684063"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.861583"
                                 y3="-3.151617"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.663033"
                                 y3="2.034431"
                                 z3="0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.903712"
                                 y3="-2.198752"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.442106"
                                 y3="-1.266811"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.920025"
                                 y3="1.189399"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.008155"
                                 y3="3.747744"
                                 z3="-0.889881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.478983"
                                 y3="3.223999"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.008729"
                                 y3="3.74746"
                                 z3="0.891126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.958194"
                                 y3="3.355966"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.764784 0.000000 2.311291 7.073410 0.000000 2.553979 4.923336 3.688330 0.000000 3.158270 3.710976 4.879316 1.461308 0.000000 3.777618 6.210522 4.221219 1.449362 2.522418 0.000000 1.419900 5.290056 2.324724 1.417197 2.564834 2.402353 0.000000 4.593537 4.240456 6.159879 2.498606 1.447004 2.878016 3.840792 0.000000 2.278432 6.682723 1.422573 2.513201 3.876891 2.818400 1.418262 5.008430 0.000000 5.029477 6.495486 5.665692 2.494112 2.883765 1.445173 3.737775 2.461275 4.263070 0.000000 4.166675 7.440020 3.776185 2.517503 3.847520 1.438624 2.771350 4.316284 2.402450 2.493355 0.000000 5.345651 5.683920 6.462497 2.865619 2.503765 2.463409 4.276026 1.443590 5.138616 1.381817 3.764446 0.000000 2.983523 2.391757 5.142374 2.531799 1.425371 3.842550 3.062212 2.474799 4.480472 4.308269 5.048265 3.796613 0.000000 3.625718 7.671317 2.572659 2.944050 4.404541 2.487066 2.459970 5.220614 1.417774 3.790463 1.397728 4.948329 5.336555 0.000000 5.539078 3.736234 7.356568 3.802653 2.477633 4.305678 5.038109 1.427671 6.305783 3.762848 5.743861 2.497915 2.831149 6.623215 0.000000 1.433206 6.064969 1.325124 3.646039 4.513828 4.585651 2.253259 5.918862 2.184484 5.972433 4.537555 6.511116 4.414544 3.575403 6.941273 0.000000 4.303434 1.406289 6.521369 3.806380 2.452649 4.974352 4.462770 2.835005 5.880807 5.130902 6.284185 4.278595 1.402130 6.692281 2.434359 5.715316 0.000000 5.440897 2.478529 7.525299 4.320998 2.860317 5.176832 5.302108 2.464524 6.683169 4.925414 6.592195 3.782994 2.464399 7.261376 1.397904 6.873852 1.426897 0.000000 2.491368 6.372663 2.543436 4.985262 5.630948 6.035548 3.654547 7.074120 3.654553 7.392168 6.024959 7.821833 5.208670 5.015623 7.938282 1.488953 6.344606 7.645030 0.000000 5.948503 7.576008 6.281205 3.477591 3.979763 2.187389 4.588955 3.459303 4.858676 1.096088 2.689558 2.157281 5.404356 4.085849 4.652981 6.760346 6.200781 5.900410 8.219382 0.000000 5.262102 8.370605 4.711252 3.489167 4.697712 2.176095 3.866788 4.906374 3.405977 2.678283 1.096051 4.057217 5.988071 2.162872 6.308685 5.577456 7.150135 7.301679 7.057751 2.407236 0.000000 6.428566 6.289349 7.544958 3.961996 3.485270 3.460677 5.372290 2.188679 6.203832 2.156005 4.648085 1.096490 4.661240 5.914282 2.710419 7.607145 4.896271 4.104834 8.910157 2.496179 4.750913 0.000000 2.218314 2.577695 4.510945 2.788853 2.195723 4.227658 2.773996 3.474147 4.131480 4.981293 5.220291 4.693405 1.091008 5.217243 3.921688 3.591913 2.151102 3.441690 4.208934 6.061785 6.250107 5.632825 0.000000 4.463927 8.719662 2.888972 4.037118 5.497713 3.486980 3.452969 6.286308 2.186512 4.679207 2.186746 5.918871 6.406660 1.093176 7.697355 4.109559 7.772541 8.354321 5.432329 4.789342 2.526928 6.832070 6.226957 0.000000 6.587631 4.635385 8.312018 4.674265 3.466639 4.924947 5.987397 2.178228 7.185992 4.087832 6.335349 2.710414 3.927379 7.352658 1.096245 7.972672 3.432328 2.163507 9.010775 4.792442 6.749228 2.459786 5.017927 8.397690 0.000000 6.436341 2.739121 8.574454 5.419003 3.958278 6.246745 6.379601 3.460790 7.769363 5.897939 7.670409 4.669377 3.455694 8.359016 2.173124 7.863764 2.196771 1.098007 8.540965 6.821108 8.349325 4.804332 4.340053 9.451873 2.502274 0.000000 2.794741 6.097861 3.257821 5.276343 5.754953 6.413335 4.048231 7.187370 4.235325 7.711706 6.524992 8.032716 5.179006 5.603887 7.943816 2.151057 6.202966 7.540158 1.105096 8.584362 7.572541 9.102017 4.147947 6.079066 9.024630 8.378135 0.000000 3.404628 7.472826 2.680853 5.762476 6.561076 6.656960 4.367189 7.989261 4.024620 8.065805 6.424308 8.627030 6.249836 5.253132 8.929275 2.116707 7.422457 8.701330 1.100167 8.808138 7.388067 9.722777 5.277821 5.453179 9.987653 9.616701 1.797130 0.000000 2.795032 6.098511 3.257627 5.276578 5.755335 6.413462 4.048392 7.187747 4.235255 7.711884 6.524969 8.033004 5.179515 5.603759 7.944275 2.151060 6.203543 7.540703 1.105102 8.584484 7.572484 9.102314 4.148481 6.078833 9.025079 8.378713 1.781006 1.797114 0.000000 5.749188 0.989543 8.055495 5.745172 4.435740 6.958102 6.221231 4.709743 7.625497 7.087892 8.246727 6.135460 3.233499 8.564295 3.918943 7.054511 1.987982 2.533368 7.338612 8.141687 9.132710 6.599333 3.550288 9.626238 4.648036 2.370471 7.033913 8.438209 7.034546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5607339 0.3213724 0.2045531</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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 48637 LenC2= 8372 LenP2D= 27915.</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= 212 RedAO= T EigKep= 2.52D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 207 MxSgAt= 30 MxSgA2= 30.</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">-820.159366526146</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.205942318073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046575791927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.363438052745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157495734672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.870422166508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.493015886237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.395071984091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.524649817583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.443160044417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048088060326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444067435631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000907391214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444125892720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058457089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444135499130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009606411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444162855780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027356649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444162947160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444163153918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000206757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444163239501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444163262514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444163263663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.444163263683</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">-820.444163263695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-820.444163264</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.178913267511e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.546624460362e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590925198983e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   402653184 MDV=   147602868</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602868 LenY=   147557483</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=  22578 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">1.25076031e+00 9.19080123e-02 6.81213140e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038259447 0.020323687 -0.000011867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011121814 0.029378695 0.000000906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025511736 0.009529799 0.000014492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012264549 0.019420262 0.000008451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000308972 0.012670668 0.000016835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005203669 0.008249909 -0.000015898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035807293 -0.024013078 0.000013699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009459487 0.000097706 0.000017794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002129720 -0.030278280 -0.000047109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041937209 -0.016176112 0.000029777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028597965 -0.001290273 -0.000013343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018430011 -0.036150196 -0.000035693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011934662 0.012476732 -0.000018923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326217 -0.020548811 0.000010804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014937280 0.008706166 0.000019827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039829321 0.033101300 0.000030008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022547769 -0.014248680 -0.000032251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019954042 -0.023972486 0.000005781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007195369 0.006581282 -0.000047320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003732572 -0.004240827 -0.000000998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003107229 -0.004239490 0.000001714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005534346 -0.000848089 0.000009631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005048238 0.002181110 0.000005646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006097399 -0.000586638 -0.000002785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001342414 -0.005480492 -0.000001712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008060418 0.003271903 0.000003375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003309771 0.005158698 -0.004423911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003723011 -0.002112539 0.000007489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003305722 0.005156655 0.004455550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014110955 0.007881419 0.000000031</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041937209</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014097168</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">-820.464980824281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465090457194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109632913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465050608998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039848196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465121927522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071318524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465125890459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003962938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175381673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049491214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175494698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175565823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175701597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175723117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175723712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175723774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175723802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-820.465175724</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.165130559385e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.505493593083e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.571332093526e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   402653184 MDV=   147602868</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602868 LenY=   147557483</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=  22578 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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="212">-18.834918 -18.796930 -14.008350 -9.998844 -9.973099 -9.968258 -9.940910 -9.932731 -9.927862 -9.925442 -9.919338 -9.918113 -9.916356 -9.914852 -9.913649 -9.911490 -9.910035 -9.908352 -9.901356 -1.031028 -0.974477 -0.854961 -0.808495 -0.777670 -0.740023 -0.713173 -0.706963 -0.676125 -0.668812 -0.641996 -0.587480 -0.574096 -0.566773 -0.547867 -0.533539 -0.501239 -0.493393 -0.471837 -0.455091 -0.438663 -0.427744 -0.426754 -0.407358 -0.399204 -0.386666 -0.384061 -0.378612 -0.378063 -0.368821 -0.364102 -0.350034 -0.345962 -0.337732 -0.335766 -0.314340 -0.309502 -0.307777 -0.292137 -0.290506 -0.266259 -0.250134 -0.238212 -0.220322 -0.207913 -0.184246 -0.076719 -0.065442 -0.040358 -0.014936 -0.004528 0.027983 0.038580 0.060086 0.088857 0.090544 0.094500 0.107953 0.109105 0.123331 0.132636 0.138141 0.143728 0.150733 0.151034 0.152971 0.160366 0.173729 0.176811 0.181480 0.191691 0.204717 0.220708 0.224652 0.227461 0.232778 0.244721 0.252760 0.256072 0.256470 0.263288 0.274664 0.286556 0.291633 0.295566 0.310334 0.315157 0.318552 0.320150 0.331118 0.338959 0.339685 0.347574 0.353099 0.359110 0.366860 0.372159 0.372188 0.376652 0.380139 0.384136 0.389491 0.390263 0.398189 0.404541 0.410727 0.412810 0.422925 0.435982 0.445411 0.450455 0.459767 0.471207 0.477291 0.493597 0.502566 0.504826 0.517949 0.535621 0.539065 0.558107 0.585227 0.591199 0.601472 0.602403 0.616824 0.638492 0.639821 0.652564 0.681186 0.686773 0.695344 0.697574 0.703533 0.711269 0.764961 0.776124 0.782405 0.807066 0.812353 0.834437 0.874302 0.879396 0.896445 0.922061 0.936621 0.945416 0.960666 0.973858 0.986006 0.997429 1.013083 1.020368 1.052180 1.066721 1.082793 1.100834 1.125244 1.134406 1.162076 1.173818 1.200908 1.214837 1.224414 1.256995 1.266017 1.286692 1.382034 1.396739 1.442098 1.462372 1.473393 1.714663 1.770647 22.260167 22.426471 22.451313 22.509902 22.559011 22.576718 22.595065 22.618057 22.646135 22.671054 22.701623 22.711569 22.757050 22.773748 22.777982 22.804905 31.534523 41.511520 41.526186</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.115274 29.116926 22.046230 15.955673 15.956483 15.952068 15.952288 15.952781 15.953665 15.953976 15.953323 15.954279 15.954342 15.954454 15.955290 15.954467 15.953767 15.953913 15.952610 2.374837 2.581353 2.216101 1.506819 1.558203 1.598242 1.624522 1.586219 1.666130 1.686892 1.739794 1.564005 1.687196 1.622746 1.576355 1.690566 1.670423 1.620518 1.408017 1.398256 1.465429 1.259811 1.462708 1.438486 1.445654 1.469998 1.332121 1.482664 1.014252 1.250091 1.214398 1.664477 1.651220 1.303175 1.643433 1.966605 1.469616 1.666224 1.768814 1.428178 1.285859 1.352719 2.007127 1.470212 1.337403 1.486856 1.520286 1.552950 1.768473 1.654531 1.647491 1.482244 1.737487 2.062210 1.410030 1.825628 1.624671 1.546580 1.244951 1.501115 1.380300 1.602371 1.116338 1.924326 1.768358 1.279160 1.317476 1.081106 1.421231 1.641064 1.589038 1.456318 1.518784 1.709994 1.468839 1.393705 1.202263 1.400798 1.291287 1.260133 1.188765 1.299153 1.526438 1.348681 1.513194 1.821006 1.361989 1.450037 1.924550 1.656800 1.656473 2.310486 1.458498 1.987401 1.569711 2.164084 1.391059 2.349506 1.505541 1.731733 1.842550 2.243095 1.975231 1.908890 2.109535 1.449733 2.296857 1.505012 2.301829 2.430627 1.500333 2.324105 2.737358 1.951377 1.491044 1.523232 2.260361 2.157668 2.697240 1.631282 2.528756 2.634562 2.324905 2.644683 1.681130 2.926645 2.537161 1.943263 3.410450 2.472940 2.770783 2.479844 2.580574 2.213726 2.350928 2.302009 2.645289 2.298843 2.220388 2.361857 2.363384 2.921791 2.955425 2.503644 2.647335 2.691048 2.803242 2.809380 2.905763 2.853197 2.872983 2.801684 2.988728 2.529774 2.697639 2.858028 2.729191 2.653840 3.028444 2.858987 3.021026 3.009963 2.741927 2.855663 3.106806 2.853845 2.921056 2.887325 2.962119 3.299614 3.577657 3.070184 5.076777 5.426251 57.411003 57.410585 57.405862 57.405697 57.402173 57.405451 57.405017 57.389465 57.415066 57.401116 57.407726 57.401806 57.397304 57.390227 57.391487 57.378256 80.068218 105.845601 105.842844</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.165130559385D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1123.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 12:18:40 2017</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.218317 -0.407102 -0.025982 0.063050 0.256663 0.544058 0.105202 0.469131 -0.064351 -0.534059 -0.482411 -0.521782 -0.549659 -0.347281 -0.448243 0.185112 0.340688 -0.470523 -0.774061 0.246657 0.248363 0.242105 0.297745 0.256924 0.244106 0.226147 0.248331 0.264476 0.248359 0.356653</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="60">-9.96826 -9.94091 -9.93273 -9.92786 -9.92544 -9.91934 -9.91811 -9.91636 -9.91485 -9.91365 -9.91149 -9.91003 -9.90835 -9.90136 -1.03103 -0.97448 -0.85496 -0.80850 -0.77767 -0.74002 -0.71317 -0.70696 -0.67613 -0.66881 -0.64200 -0.58748 -0.57410 -0.56677 -0.54787 -0.53354 -0.50124 -0.49339 -0.47184 -0.45509 -0.43866 -0.42774 -0.42675 -0.40736 -0.39920 -0.38667 -0.38406 -0.37861 -0.37806 -0.36882 -0.36410 -0.35003 -0.34596 -0.33773 -0.33577 -0.31434 -0.30950 -0.30778 -0.29214 -0.29051 -0.26626 -0.25013 -0.23821 -0.22032 -0.20791 -0.18425</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  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="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13243 0.85919 0.95690 0.91351 1.09963 1.07839 1.23057 0.27582 0.26908 0.46264 1.13231 0.85943 0.94914 0.89902 1.08933 1.04825 1.31524 0.28993 0.31492 0.53203 1.15985 0.83021 0.89392 0.76714 1.12362 0.90600 0.87437 0.28469 -0.07409 0.29707 1.17427 0.81371 0.74395 0.50812 0.90748 0.91024 0.80801 -0.07632 -0.09845 0.22219 1.17434 0.81374 0.74954 0.47380 0.90416 0.92202 0.77785 -0.16280 -0.11826 0.22152 1.17435 0.81382 0.75291 0.46657 0.92467 0.90356 0.77367 -0.09194 -0.40863 0.21048 1.17434 0.81370 0.76260 0.37194 0.97361 0.73287 0.85785 -0.01702 -0.00901 0.21565 1.17432 0.81383 0.75104 0.45514 0.91431 0.91600 0.78552 -0.26547 -0.19351 0.21064 1.17431 0.81390 0.75993 0.40092 0.85732 0.92150 0.82983 0.08807 -0.04571 0.23247 1.17435 0.81398 0.74811 0.57432 0.92143 0.93232 0.76698 0.14292 0.17283 0.25574 1.17436 0.81401 0.74960 0.56790 0.90815 0.93978 0.76890 0.09710 0.19203 0.25774 1.17437 0.81397 0.74981 0.56886 0.94458 0.91357 0.75857 0.21532 0.09746 0.25136 1.17428 0.81397 0.74412 0.58961 0.92933 0.93030 0.78667 0.13553 0.18140 0.24322 1.17436 0.81406 0.74943 0.56607 0.95337 0.90691 0.76098 0.13070 0.06182 0.23255 1.17438 0.81398 0.75174 0.56018 0.92707 0.92897 0.75679 0.09995 0.16790 0.24703 1.17458 0.81394 0.79548 0.30831 0.72121 0.94675 0.80852 0.08037 -0.07089 0.20137 1.17446 0.81393 0.77298 0.33468 0.96457 0.75687 0.80367 -0.09970 -0.01873 0.20389 1.17433 0.81410 0.74314 0.56100 0.91439 0.91841 0.80076 0.12664 0.09074 0.27316 1.17414 0.81436 0.72504 0.71405 0.94800 0.86633 0.94048 0.21643 0.15877 0.20635 0.51591 0.24256 0.51568 0.23980 0.51596 0.24539 0.50842 0.18217 0.51223 0.23247 0.51575 0.24430 0.51319 0.26490 0.50383 0.24780 0.50447 0.23478 0.50383 0.24780 0.48506 0.15961</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.278166 -0.429624 -0.062783 0.086775 0.244099 0.480531 0.123458 0.438183 -0.032540 -0.502987 -0.469563 -0.487878 -0.528438 -0.350255 -0.427995 0.220353 0.293367 -0.416663 -0.763953 0.241530 0.244513 0.238650 0.309414 0.255297 0.239954 0.221911 0.248368 0.260747 0.248369 0.355326</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">1.14039534e+00 9.41933367e-02 5.76299560e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8986 0.2394 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9085</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.0859 -92.3508 -114.5927</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3967 0.0003 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5906 7.3257 -14.9162 0.3967 0.0003 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">137.7940 -17.0276 -0.0523 -11.5076 43.8697 -0.0147 -8.1950 7.1370 -0.0136 0.0009</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3834.9040 -2244.5069 -128.6275 248.0308 0.0973 35.5747 -0.0408 0.0626 -0.0571 -791.2116 -779.1308 -457.6306 0.0098 0.0164 8.0649</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">-820.4651757</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.963E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.117E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6433899,5.4464496,-11.0898396,0.2949516,0.0002478,0.0013963</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H11N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1403953 0.0941933 0.0000576</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="-1.50528278"
                        y3="1.56610986"
                        z3="0.00030095">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.002757806 -0.000500667 -0.000001853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000583271 0.000218045 0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.002101245 0.001029283 0.000002638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000424496 -0.000623129 0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000173520 -0.000508054 -0.000000308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000037713 0.000406540 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.001858929 0.000944997 0.000004262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000585998 0.000701457 -0.000002670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000968468 -0.000167768 -0.000003036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000655078 -0.000039656 -0.000000572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000819010 -0.000519181 0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000756963 0.000292703 0.000004176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000121477 -0.000262152 0.000001144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000477307 0.000532613 -0.000001947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000068120 -0.000876000 -0.000001387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.004175909 -0.001371717 -0.000002164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000075770 -0.000442188 0.000000282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000479019 0.000844698 0.000001728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000591315 0.000039516 0.000002784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000139368 0.000120288 -0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000204118 0.000227588 -0.000000011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000129829 0.000009211 -0.000001115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000041560 0.000064748 -0.000001078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000079636 0.000066833 0.000000770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009016 0.000127608 0.000000267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000164154 -0.000167987 -0.000000289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000116313 -0.000169610 0.000116805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000135064 0.000223408 -0.000000056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000116083 -0.000169860 -0.000118527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000261223 -0.000031566 -0.000000804</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99332862"
                        y3="3.13635142"
                        z3="0.0002335"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.63917031"
                        y3="0.67808264"
                        z3="0.00028255"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.18741277"
                        y3="-0.62158946"
                        z3="0.00013588"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.17768682"
                        y3="-0.10012586"
                        z3="0.00012336"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41981384"
                        y3="-2.05219817"
                        z3="0.00007287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.37470217"
                        y3="0.15222694"
                        z3="0.00020912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.27541805"
                        y3="-1.0428914"
                        z3="0.00003969"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.68904005"
                        y3="-0.38067465"
                        z3="0.00023167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71534854"
                        y3="-2.9465872"
                        z3="-0.00002173"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.75283713"
                        y3="-2.59320489"
                        z3="0.00009816"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.00931317"
                        y3="-2.46174334"
                        z3="-0.00005132"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46596885"
                        y3="1.29578825"
                        z3="0.0001908"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.89235451"
                        y3="-1.78379513"
                        z3="0.00017942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61452545"
                        y3="-0.5478798"
                        z3="0.00002103"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.92065544"
                        y3="1.79149608"
                        z3="0.00033403"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.79446476"
                        y3="1.74419411"
                        z3="0.00016394"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.88472016"
                        y3="0.82366314"
                        z3="0.00006909"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.37892962"
                        y3="3.20817008"
                        z3="0.00041297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52346299"
                        y3="-4.02574786"
                        z3="-0.00007137"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.85939982"
                        y3="-3.68406308"
                        z3="0.00004927"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.86158286"
                        y3="-3.15161724"
                        z3="-0.00010355"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66303253"
                        y3="2.03443057"
                        z3="0.00028796"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.90371249"
                        y3="-2.19875177"
                        z3="0.00017942"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.44210613"
                        y3="-1.2668112"
                        z3="-0.00005168"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.92002481"
                        y3="1.18939891"
                        z3="0.0000499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.00815474"
                        y3="3.74774449"
                        z3="-0.88988073"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47898305"
                        y3="3.22399897"
                        z3="0.00008111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.00872876"
                        y3="3.74745986"
                        z3="0.89112552"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95819373"
                        y3="3.35596573"
                        z3="0.00030813"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152163</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H11NO2)]</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="-1.50528"
                        y3="1.56611"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.99333"
                        y3="3.13635"
                        z3="0.00023"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-3.63917"
                        y3="0.67808"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.18741"
                        y3="-0.62159"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.17769"
                        y3="-0.10013"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.41981"
                        y3="-2.0522"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3747"
                        y3="0.15223"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.27542"
                        y3="-1.04289"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.68904"
                        y3="-0.38068"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.71535"
                        y3="-2.94659"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.75284"
                        y3="-2.59321"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.00931"
                        y3="-2.46174"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.46597"
                        y3="1.29579"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.89236"
                        y3="-1.7838"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.61453"
                        y3="-0.54788"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.92066"
                        y3="1.7915"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.79447"
                        y3="1.74419"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.88472"
                        y3="0.82366"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.37893"
                        y3="3.20817"
                        z3="0.00041"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52346"
                        y3="-4.02575"
                        z3="-0.00007"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.8594"
                        y3="-3.68406"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.86158"
                        y3="-3.15162"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66303"
                        y3="2.03443"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.90371"
                        y3="-2.19875"
                        z3="0.00018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.44211"
                        y3="-1.26681"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.92003"
                        y3="1.1894"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.00815"
                        y3="3.74774"
                        z3="-0.88988"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.47898"
                        y3="3.2240"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.00873"
                        y3="3.74746"
                        z3="0.89113"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.95819"
                        y3="3.35597"
                        z3="0.00031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
               </bondArray>
               <formula concise="C 16 H 11 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">238.17669999999987</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/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/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-6003.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=000152163-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000152163</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.004181 0.000720 0.022964 0.005333</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">-4.897687e-05</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">1297.1833106452</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">500</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-1.505283"
                                 y3="1.56611"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.993329"
                                 y3="3.136351"
                                 z3="0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-3.63917"
                                 y3="0.678083"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.187413"
                                 y3="-0.621589"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.177687"
                                 y3="-0.100126"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.419814"
                                 y3="-2.052198"
                                 z3="0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.374702"
                                 y3="0.152227"
                                 z3="0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.275418"
                                 y3="-1.042891"
                                 z3="0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.68904"
                                 y3="-0.380675"
                                 z3="0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.715349"
                                 y3="-2.946587"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.752837"
                                 y3="-2.593205"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.009313"
                                 y3="-2.461743"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.465969"
                                 y3="1.295788"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.892355"
                                 y3="-1.783795"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.614525"
                                 y3="-0.54788"
                                 z3="0.000021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.920655"
                                 y3="1.791496"
                                 z3="0.000334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.794465"
                                 y3="1.744194"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.88472"
                                 y3="0.823663"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.37893"
                                 y3="3.20817"
                                 z3="0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.523463"
                                 y3="-4.025748"
                                 z3="-0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.8594"
                                 y3="-3.684063"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.861583"
                                 y3="-3.151617"
                                 z3="-0.000104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.663033"
                                 y3="2.034431"
                                 z3="0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.903712"
                                 y3="-2.198752"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.442106"
                                 y3="-1.266811"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.920025"
                                 y3="1.189399"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.008155"
                                 y3="3.747744"
                                 z3="-0.889881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.478983"
                                 y3="3.223999"
                                 z3="0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.008729"
                                 y3="3.74746"
                                 z3="0.891126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.958194"
                                 y3="3.355966"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.764784 0.000000 2.311291 7.073410 0.000000 2.553979 4.923336 3.688329 0.000000 3.158270 3.710976 4.879316 1.461308 0.000000 3.777618 6.210522 4.221219 1.449363 2.522418 0.000000 1.419900 5.290056 2.324724 1.417197 2.564834 2.402353 0.000000 4.593537 4.240455 6.159878 2.498606 1.447004 2.878016 3.840792 0.000000 2.278432 6.682723 1.422574 2.513201 3.876891 2.818400 1.418263 5.008430 0.000000 5.029477 6.495485 5.665692 2.494112 2.883764 1.445174 3.737775 2.461275 4.263070 0.000000 4.166675 7.440020 3.776186 2.517503 3.847520 1.438624 2.771350 4.316284 2.402450 2.493355 0.000000 5.345651 5.683920 6.462497 2.865619 2.503765 2.463409 4.276026 1.443590 5.138615 1.381816 3.764446 0.000000 2.983523 2.391757 5.142373 2.531799 1.425371 3.842550 3.062212 2.474798 4.480472 4.308268 5.048265 3.796612 0.000000 3.625718 7.671318 2.572659 2.944051 4.404541 2.487066 2.459970 5.220615 1.417774 3.790463 1.397729 4.948329 5.336555 0.000000 5.539078 3.736234 7.356567 3.802652 2.477633 4.305678 5.038108 1.427671 6.305782 3.762847 5.743860 2.497915 2.831149 6.623215 0.000000 1.433205 6.064968 1.325124 3.646038 4.513828 4.585650 2.253258 5.918862 2.184484 5.972433 4.537555 6.511116 4.414544 3.575403 6.941272 0.000000 4.303434 1.406289 6.521369 3.806380 2.452649 4.974352 4.462770 2.835005 5.880807 5.130901 6.284185 4.278594 1.402130 6.692281 2.434359 5.715316 0.000000 5.440897 2.478529 7.525298 4.320998 2.860317 5.176832 5.302108 2.464524 6.683169 4.925413 6.592195 3.782994 2.464398 7.261376 1.397904 6.873851 1.426896 0.000000 2.491368 6.372664 2.543436 4.985262 5.630948 6.035548 3.654548 7.074120 3.654553 7.392168 6.024959 7.821833 5.208671 5.015623 7.938282 1.488953 6.344606 7.645030 0.000000 5.948503 7.576008 6.281205 3.477592 3.979763 2.187389 4.588955 3.459304 4.858676 1.096088 2.689558 2.157281 5.404356 4.085849 4.652981 6.760346 6.200781 5.900410 8.219382 0.000000 5.262102 8.370605 4.711252 3.489167 4.697712 2.176095 3.866788 4.906374 3.405976 2.678284 1.096051 4.057217 5.988071 2.162872 6.308684 5.577455 7.150135 7.301678 7.057751 2.407236 0.000000 6.428566 6.289348 7.544958 3.961997 3.485269 3.460677 5.372290 2.188679 6.203832 2.156005 4.648085 1.096490 4.661239 5.914283 2.710418 7.607144 4.896271 4.104834 8.910157 2.496179 4.750914 0.000000 2.218314 2.577694 4.510946 2.788853 2.195724 4.227658 2.773996 3.474147 4.131480 4.981293 5.220291 4.693405 1.091009 5.217244 3.921688 3.591913 2.151102 3.441689 4.208934 6.061786 6.250107 5.632825 0.000000 4.463927 8.719662 2.888972 4.037118 5.497713 3.486979 3.452969 6.286308 2.186511 4.679207 2.186746 5.918871 6.406659 1.093175 7.697354 4.109560 7.772541 8.354320 5.432329 4.789342 2.526927 6.832069 6.226957 0.000000 6.587631 4.635385 8.312017 4.674265 3.466639 4.924947 5.987397 2.178228 7.185992 4.087831 6.335348 2.710414 3.927379 7.352659 1.096245 7.972672 3.432327 2.163507 9.010775 4.792442 6.749228 2.459786 5.017927 8.397690 0.000000 6.436342 2.739120 8.574454 5.419004 3.958278 6.246746 6.379601 3.460790 7.769363 5.897939 7.670409 4.669377 3.455694 8.359017 2.173124 7.863764 2.196771 1.098007 8.540965 6.821108 8.349325 4.804332 4.340053 9.451873 2.502274 0.000000 2.794741 6.097861 3.257820 5.276342 5.754953 6.413334 4.048231 7.187370 4.235325 7.711705 6.524992 8.032715 5.179006 5.603886 7.943815 2.151057 6.202966 7.540158 1.105096 8.584362 7.572540 9.102017 4.147947 6.079066 9.024630 8.378135 0.000000 3.404627 7.472826 2.680853 5.762475 6.561076 6.656959 4.367189 7.989260 4.024621 8.065805 6.424308 8.627030 6.249836 5.253131 8.929274 2.116708 7.422457 8.701330 1.100167 8.808138 7.388067 9.722777 5.277822 5.453179 9.987653 9.616702 1.797130 0.000000 2.795033 6.098512 3.257627 5.276578 5.755335 6.413462 4.048392 7.187747 4.235256 7.711885 6.524970 8.033003 5.179516 5.603759 7.944275 2.151061 6.203543 7.540704 1.105103 8.584485 7.572484 9.102314 4.148481 6.078834 9.025079 8.378713 1.781007 1.797114 0.000000 5.749188 0.989543 8.055495 5.745172 4.435740 6.958103 6.221232 4.709743 7.625497 7.087892 8.246727 6.135460 3.233499 8.564296 3.918944 7.054511 1.987982 2.533369 7.338612 8.141688 9.132711 6.599333 3.550287 9.626238 4.648036 2.370471 7.033914 8.438209 7.034546 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H11NO2</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="1.581585"
                                 y3="-1.401827"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.841434"
                                 y3="-3.173851"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.673141"
                                 y3="-0.418232"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.166154"
                                 y3="0.724052"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.173974"
                                 y3="0.141404"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.333637"
                                 y3="2.163705"
                                 z3="-0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.387214"
                                 y3="0.004706"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.313207"
                                 y3="1.033575"
                                 z3="-0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.676115"
                                 y3="0.596487"
                                 z3="0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.840802"
                                 y3="3.005857"
                                 z3="-0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.640837"
                                 y3="2.764427"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.111522"
                                 y3="2.463007"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.39885"
                                 y3="-1.266116"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.815785"
                                 y3="2.007364"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.628564"
                                 y3="0.478527"
                                 z3="-0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.0057"
                                 y3="-1.562992"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.705715"
                                 y3="-1.774127"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.836473"
                                 y3="-0.903829"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.527556"
                                 y3="-2.957498"
                                 z3="0.000248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.697903"
                                 y3="4.09259"
                                 z3="-0.000236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.697972"
                                 y3="3.858987"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.994111"
                                 y3="3.113643"
                                 z3="-0.000269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.56334"
                                 y3="-1.967702"
                                 z3="0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.807347"
                                 y3="2.467622"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.487803"
                                 y3="1.159307"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.854184"
                                 y3="-1.315999"
                                 z3="-0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.181555"
                                 y3="-3.513283"
                                 z3="-0.890046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6272"
                                 y3="-2.923575"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.182116"
                                 y3="-3.512974"
                                 z3="0.890961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.795383"
                                 y3="-3.436865"
                                 z3="0.000143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 11 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">238.17669999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,10,15,11,18,14,13,16,8,6,17,5,9,4,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30OON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s3s7;s6;s6;s8s10;s5;s9s11;s8;s1s3;s2s13;s15s17;s16;s10;s11;s12;s13;s14;s15;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5607340 0.3213724 0.2045531</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= 9316 NPrTT= 48637 LenC2= 8372 LenP2D= 27915.</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= 212 RedAO= T EigKep= 2.52D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 206 206 206 206 206 MxSgAt= 30 MxSgA2= 30.</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">-820.202313789896</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.234763994528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032450204632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.382919176453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148155181926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.897751348903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485167827550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.418200199286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520448850382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.463609756986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045409557701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.464978070370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001368313384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465081270796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103200426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465091093691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009822895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465093937696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002844006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465174859306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080921609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175158101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175053196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175228020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175234481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175234786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175234877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-820.465175234888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-820.465175235</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">8.165131530705e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.505494061564e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.571332422614e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882781.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156758 IEndB=      156758 NGot=  2818572288 MDV=  2563521200</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563521200 LenY=  2563475815</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=  22578 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 2818571772 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=259735046.</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= 22578 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 9.17D+02 2.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 1.90D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.69D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 6.49D-04 2.28D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 1.09D-07 2.98D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 1.74D-11 3.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.47D-15 5.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 93 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 202.35 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">288.210 9.517 243.430 0.007 -0.009 75.420</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">601.772 43.270 547.336 0.016 -0.022 116.517</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">PT1622.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 12:22:19 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.83492 -18.79693 -14.00836 -9.99885 -9.97309 -9.96826 -9.94091 -9.93273 -9.92786 -9.92544 -9.91933 -9.91810 -9.91635 -9.91485 -9.91365 -9.91149 -9.91003 -9.90835 -9.90134 -1.03103 -0.97447 -0.85496 -0.80849 -0.77767 -0.74002 -0.71317 -0.70696 -0.67612 -0.66881 -0.64199 -0.58748 -0.57409 -0.56677 -0.54786 -0.53354 -0.50124 -0.49339 -0.47184 -0.45509 -0.43866 -0.42775 -0.42675 -0.40736 -0.39920 -0.38666 -0.38406 -0.37861 -0.37806 -0.36882 -0.36410 -0.35003 -0.34596 -0.33773 -0.33576 -0.31434 -0.30950 -0.30777 -0.29213 -0.29051 -0.26626 -0.25013 -0.23822 -0.22032 -0.20791 -0.18424</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.07672 -0.06544 -0.04036 -0.01493 -0.00453 0.02799 0.03858 0.06008 0.08886 0.09055 0.09451 0.10796 0.10911 0.12333 0.13264 0.13814 0.14373 0.15074 0.15104 0.15296 0.16037 0.17373 0.17682 0.18148 0.19170 0.20473 0.22072 0.22466 0.22747 0.23279 0.24473 0.25276 0.25609 0.25653 0.26330 0.27471 0.28656 0.29166 0.29559 0.31034 0.31517 0.31856 0.32015 0.33111 0.33898 0.33969 0.34756 0.35310 0.35913 0.36686 0.37217 0.37220 0.37670 0.38016 0.38416 0.38949 0.39028 0.39819 0.40454 0.41073 0.41280 0.42294 0.43597 0.44543 0.45046 0.45977 0.47121 0.47729 0.49359 0.50256 0.50481 0.51795 0.53562 0.53906 0.55810 0.58523 0.59120 0.60147 0.60242 0.61682 0.63848 0.63982 0.65256 0.68118 0.68677 0.69533 0.69757 0.70352 0.71127 0.76494 0.77612 0.78239 0.80705 0.81236 0.83442 0.87431 0.87939 0.89644 0.92209 0.93662 0.94542 0.96066 0.97387 0.98603 0.99745 1.01310 1.02036 1.05218 1.06673 1.08282 1.10084 1.12529 1.13446 1.16208 1.17384 1.20093 1.21485 1.22443 1.25700 1.26601 1.28669 1.38204 1.39673 1.44209 1.46236 1.47340 1.71466 1.77064 22.26017 22.42647 22.45132 22.50991 22.55902 22.57672 22.59507 22.61805 22.64614 22.67106 22.70163 22.71158 22.75705 22.77375 22.77799 22.80491 31.53451 41.51152 41.52619</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.278149 -0.429632 -0.062773 0.086887 0.244166 0.480344 0.123562 0.438221 -0.032548 -0.503018 -0.469556 -0.487877 -0.528350 -0.350265 -0.428066 0.220285 0.293338 -0.416612 -0.764000 0.241526 0.244505 0.238652 0.309363 0.255288 0.239965 0.221897 0.248379 0.260762 0.248380 0.355325</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.278149 -0.074307 -0.062773 0.086887 0.244166 0.480344 0.123562 0.438221 -0.032548 -0.261491 -0.225051 -0.249224 -0.218987 -0.094977 -0.188101 0.220285 0.293338 -0.194715 -0.006478</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">-1.13489311e+00 -1.45634246e-01 5.75191245e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88209528e+02 9.51727446e+00 2.43429864e+02 7.30310354e-03 -9.01778122e-03 7.54197708e+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">-0.0010 -0.0008 0.0004 6.5457 7.0215 7.2521 55.5209 91.1469 107.3024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">55.5064 91.1315 107.2991 122.1909 125.2143 186.7373 202.1027 227.6302 285.7299 311.3047 326.2729 349.1654 354.1006 378.2973 416.1871 436.6028 438.5430 477.6558 505.2977 519.6342 552.4240 582.8564 611.2292 630.8671 651.0146 671.7395 682.0763 718.8660 743.6541 745.3780 786.2146 809.7408 826.8945 832.1260 834.3682 850.8208 863.2530 910.8546 939.5380 955.9305 965.3302 984.3851 990.2126 1010.6688 1047.9465 1089.1030 1114.5817 1140.2651 1156.4952 1164.0564 1189.7969 1218.0006 1229.5862 1238.2636 1260.2956 1270.9182 1306.7523 1375.1511 1397.6851 1400.5515 1411.1248 1436.2701 1440.5443 1450.3174 1454.8975 1461.6787 1512.5655 1533.0346 1553.2052 1588.8367 1612.1838 1626.1022 1638.3732 2994.6444 3072.7722 3111.1829 3119.6565 3129.7212 3133.4919 3139.8302 3145.0936 3175.7531 3195.9343 3580.0038</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.9359 3.3578 1.2183 5.0823 3.8763 4.1458 6.2737 4.6092 4.8564 4.8128 4.9332 3.9018 1.1638 5.6800 5.6371 5.6829 3.2072 5.1118 3.8569 5.2280 3.3174 4.9573 4.2593 5.3904 7.0891 3.5227 6.2483 6.2859 2.9842 7.1591 1.4608 2.4547 5.3317 2.1454 6.0829 8.6594 1.6127 1.5441 1.3472 4.8814 1.3517 1.4124 2.7577 2.7501 1.4832 2.8887 2.6575 1.3648 1.2824 1.2831 2.5414 2.1339 2.0083 2.1171 3.1850 2.3215 2.1565 3.1475 1.6100 2.7996 3.1712 2.9290 3.6661 3.1624 1.0441 1.2311 3.6252 5.6200 7.4675 7.9014 7.3814 7.9616 6.4500 1.0381 1.0977 1.0877 1.0862 1.0985 1.0897 1.0970 1.0979 1.0963 1.0919 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0090 0.0164 0.0083 0.0447 0.0358 0.0852 0.1510 0.1407 0.2336 0.2748 0.3094 0.2803 0.0860 0.4789 0.5753 0.6383 0.3634 0.6872 0.5802 0.8317 0.5965 0.9922 0.9376 1.2640 1.7702 0.9365 1.7127 1.9139 0.9724 2.3435 0.5320 0.9483 2.1479 0.8753 2.4950 3.6933 0.7081 0.7548 0.7007 2.6281 0.7421 0.8064 1.5931 1.6551 0.9597 2.0188 1.9451 1.0455 1.0106 1.0244 2.1197 1.8652 1.7889 1.9125 2.9806 2.2093 2.1697 3.5069 1.8531 3.2355 3.7205 3.5599 4.4823 3.9191 1.3021 1.5498 4.8866 7.7820 10.6142 11.7520 11.3036 12.4036 10.2008 5.4851 6.1063 6.2030 6.2283 6.3394 6.3037 6.3717 6.3983 6.5144 6.5710 8.0501</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.6102 1.6586 1.9188 0.9020 2.0562 1.0478 2.4518 2.6000 0.0619 0.7526 7.6636 35.4763 107.5950 1.1414 1.7925 5.9785 2.7636 0.8603 3.3421 1.3205 18.1241 1.7786 9.8736 1.7266 7.3951 0.8845 6.7583 10.1627 0.0011 5.9626 14.3783 3.4070 30.1160 11.3856 41.0233 19.7979 103.7515 20.5646 6.8151 31.6523 1.1524 0.0100 6.2254 14.5126 5.0851 0.1232 34.7541 76.6112 152.1118 44.4556 40.4588 7.4254 9.4399 7.8602 41.0857 4.3438 32.8411 14.2819 5.1392 8.8994 2.1647 5.3133 0.0995 40.2042 18.9339 6.9205 73.2268 25.3450 5.3100 56.8220 3.2333 1.7353 87.1890 12.9950 9.5637 13.2095 0.6742 4.2983 6.8656 19.3665 38.2743 10.0302 6.9276 55.8520</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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