<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.60266"
                        y3="0.0705"
                        z3="-0.04004"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.91636"
                        y3="3.19661"
                        z3="-0.88489"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.82211"
                        y3="2.21352"
                        z3="-0.68797"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.29922"
                        y3="-2.57653"
                        z3="0.42021"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.98856"
                        y3="-0.34166"
                        z3="-0.09099"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.58958"
                        y3="2.20806"
                        z3="-0.65966"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.24155"
                        y3="-0.13737"
                        z3="-0.02286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.57644"
                        y3="-0.27134"
                        z3="-0.06917"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9034"
                        y3="0.94935"
                        z3="-0.34016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46555"
                        y3="-1.06464"
                        z3="0.28926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.49417"
                        y3="1.00987"
                        z3="-0.31346"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.86495"
                        y3="-0.52298"
                        z3="0.18467"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.4079"
                        y3="-1.36221"
                        z3="0.24868"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.78824"
                        y3="-1.41761"
                        z3="0.22395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.16816"
                        y3="0.49785"
                        z3="-0.72624"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.8735"
                        y3="-1.06671"
                        z3="0.99421"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.47856"
                        y3="0.97366"
                        z3="-0.82668"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.18263"
                        y3="-0.59147"
                        z3="0.88241"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.48685"
                        y3="0.42822"
                        z3="-0.02613"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.78332"
                        y3="-1.49629"
                        z3="0.1560"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.25501"
                        y3="-1.22947"
                        z3="0.05436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.28725"
                        y3="-1.86762"
                        z3="-0.45069"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.21587"
                        y3="-1.4079"
                        z3="1.30925"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0222"
                        y3="1.95605"
                        z3="-0.51958"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2931"
                        y3="-2.37395"
                        z3="0.43631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.16286"
                        y3="-2.26197"
                        z3="0.47635"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.48638"
                        y3="0.55042"
                        z3="-0.31164"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.37456"
                        y3="0.92367"
                        z3="-1.3430"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.64399"
                        y3="-1.85445"
                        z3="1.70865"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.71251"
                        y3="1.7710"
                        z3="-1.5309"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.96758"
                        y3="-1.01449"
                        z3="1.50759"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.50754"
                        y3="0.79781"
                        z3="-0.10776"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.60184"
                        y3="-0.48327"
                        z3="0.78461"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.82077"
                        y3="-2.15678"
                        z3="0.25097"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.55475"
                        y3="-0.87848"
                        z3="-0.94426"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C15H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</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/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/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-10714.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=000265888.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="36">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 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 10 6 6 20 8 20 27 9 11 13 9 14 11 12 22 23 24 15 16 14 26 25 17 28 18 29 19 30 19 31 32 21 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.377 1.4634 1.217 1.2329 1.2129 1.414 1.4233 1.0451 1.4688 1.3935 1.4127 1.42 1.4217 1.4108 1.5042 1.1064 1.1048 1.0974 1.4013 1.4029 1.3817 1.0896 1.1021 1.3977 1.0916 1.3972 1.088 1.3982 1.0892 1.3992 1.089 1.0886 1.4991 1.1002 1.1039 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 8 8 20 2 2 3 1 1 11 5 5 9 6 6 8 1 1 1 12 12 22 7 7 9 10 10 15 7 7 14 8 8 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 4 4 5 20 20 20 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 20 27 27 3 9 9 11 13 13 9 14 14 8 11 11 12 22 23 22 23 23 9 24 24 15 16 16 14 26 26 13 25 25 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 5 21 21 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.5769 126.5333 115.8803 117.5863 123.0362 118.5497 118.414 113.2651 125.9934 120.7412 120.8722 121.1152 118.0126 123.8321 115.7229 120.445 104.6905 108.509 108.3907 111.393 112.7262 110.8272 119.736 120.0363 120.2277 120.5841 119.2828 120.124 119.3796 121.0192 119.6012 121.6854 119.0396 119.275 119.8376 119.6137 120.544 119.7082 120.5244 119.7674 120.1413 119.8029 120.0558 120.2351 119.8215 119.9431 119.9517 120.0506 119.9975 122.51 124.4099 113.0801 112.6559 109.9703 112.6932 106.856 107.471 106.8607</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">10 10 7 7 7 20 20 27 27 8 8 27 27 2 2 3 3 1 1 13 13 1 1 11 11 5 5 14 14 5 5 9 9 6 6 8 8 1 1 22 22 23 23 10 10 16 16 10 10 15 15 7 7 26 26 12 12 28 28 12 12 29 29 15 15 30 30 16 16 31 31 4 4 4 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">7 7 10 10 10 8 8 8 8 20 20 20 20 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">11 13 12 22 23 9 14 9 14 4 21 4 21 8 11 8 11 9 24 9 24 14 26 14 26 6 11 6 11 13 25 13 25 7 24 7 24 15 16 15 16 15 16 17 28 17 28 18 29 18 29 8 25 8 25 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">178.3435 -1.8835 -179.9571 61.0025 -59.4236 179.755 -0.2419 -0.2591 179.744 -0.0028 179.9923 -179.9885 0.0066 -179.5056 0.5031 0.4508 -179.5405 179.6517 -0.404 -0.1346 179.8097 -179.7318 0.2383 0.0255 179.9956 -0.1115 179.8794 179.8854 -0.1236 -179.9892 0.0293 0.0139 -179.9677 -179.824 0.2318 0.1844 -179.7598 -31.1366 149.9544 85.9394 -92.9697 -148.7444 32.3465 -178.9013 1.8747 -0.0014 -179.2254 178.5324 -1.5279 -0.3818 179.5579 0.0351 -179.9834 -179.9354 0.0462 0.3538 -179.6569 179.5705 -0.4403 0.4147 -179.7996 -179.5254 0.2602 -0.3218 179.8117 179.6889 -0.1775 -0.0644 179.8021 -179.8498 0.0167 118.8737 -0.204 -119.3118 -61.1213 179.801 60.6932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 9636 LenP2D= 30670.</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= 238 RedAO= T EigKep= 3.27D-04 NBF= 238</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 181</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="99">0.00507 0.00702 0.00778 0.00811 0.01383 0.01448 0.01519 0.01532 0.01577 0.01723 0.01801 0.01842 0.01996 0.02015 0.02050 0.02065 0.02076 0.02091 0.02098 0.02104 0.02108 0.02110 0.02115 0.02116 0.02155 0.02178 0.03724 0.06464 0.07253 0.07360 0.07505 0.09648 0.11362 0.13774 0.14706 0.15534 0.15970 0.15997 0.15999 0.16000 0.16000 0.16001 0.16007 0.16014 0.16048 0.16363 0.21234 0.21991 0.22000 0.22393 0.22624 0.23218 0.23486 0.23927 0.24014 0.24819 0.24992 0.25000 0.25076 0.25683 0.27486 0.30309 0.32137 0.32972 0.33141 0.33190 0.33360 0.33483 0.33671 0.33688 0.34032 0.34655 0.34883 0.34900 0.34934 0.34975 0.35029 0.36670 0.37199 0.38855 0.40487 0.40583 0.41656 0.41804 0.42190 0.42352 0.43307 0.45390 0.45674 0.45828 0.45916 0.46669 0.49032 0.50556 0.56081 0.68643 0.86293 0.97437 1.00042</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.38171130D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00224346 0.00000305 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000167 0.00000047 0.00000047</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.64178 2.79040 2.43187 2.48171 2.39106 2.65614 2.65337 1.95858 2.77974 2.65451 2.68928 2.72627 2.69170 2.67025 2.86433 2.10051 2.09545 2.06340 2.67624 2.67705 2.65191 2.06667 2.06240 2.66951 2.06774 2.67011 2.07400 2.67288 2.07059 2.67168 2.07039 2.07041 2.88187 2.08905 2.07714 2.08901 2.05278 2.24231 1.96855 2.07232 2.12362 2.08009 2.07948 2.01922 2.18297 2.08097 2.11243 2.13515 2.03561 2.13960 2.02008 2.12351 1.89504 1.89440 1.91714 1.93274 1.93157 1.89264 2.09729 2.10128 2.08461 2.11601 2.08313 2.08334 2.10521 2.11275 2.06523 2.12379 2.05339 2.10600 2.09714 2.08160 2.10428 2.10216 2.09375 2.08727 2.10045 2.08904 2.09369 2.09523 2.09143 2.09647 2.08796 2.09805 2.09715 2.16431 2.14495 1.97392 1.93914 1.89862 1.93966 1.90281 1.87993 1.90310 -3.10955 0.03925 3.08773 0.98554 -1.08107 3.13898 -0.00288 -0.00217 3.13916 0.00062 -3.14068 -3.14144 0.00044 -3.13601 0.00561 0.00489 -3.13668 -3.13690 0.00278 -0.00206 3.13762 3.13645 -0.00190 0.00229 -3.13606 -0.00044 3.14113 3.14140 -0.00022 -3.14091 -0.00016 0.00043 3.14118 -3.14056 0.00292 0.00106 -3.13865 -0.56401 2.61812 1.51426 -1.58680 -2.66950 0.51263 -3.09719 0.06398 0.00386 -3.11815 3.08912 -0.05554 -0.01271 3.12582 -0.00148 3.14098 3.13695 -0.00377 0.00671 -3.13403 3.12847 -0.01227 0.01098 -3.14112 -3.12756 0.00352 -0.00849 3.13999 3.13225 -0.00245 -0.00033 3.13437 -3.13139 0.00332 2.09075 -0.00399 -2.09941 -1.05113 3.13731 1.04190</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00003 0.00004 -0.00003 0.00023 0.00004 0.00004 0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00004 -0.00005 -0.00009 0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00000 -0.00003 0.00013 -0.00008 0.00003 -0.00001 -0.00001 0.00000 0.00031 0.00004 -0.00009 -0.00004 0.00003 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00001 -0.00004 0.00009 0.00006 -0.00015 -0.00004 -0.00003 0.00007 -0.00002 0.00001 0.00001 0.00005 0.00004 -0.00009 -0.00005 -0.00004 0.00009 0.00006 0.00004 -0.00006 -0.00010 0.00009 -0.00004 -0.00004 0.00003 0.00001 0.00006 -0.00006 0.00000 -0.00001 0.00005 -0.00004 0.00005 0.00004 -0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00005 -0.00004 -0.00004 0.00005 0.00004 0.00005 -0.00004 -0.00001 -0.00016 -0.00010 -0.00005 -0.00006 -0.00008 -0.00017 -0.00018 -0.00005 -0.00006 0.00006 0.00005 -0.00039 -0.00048 -0.00025 -0.00034 -0.00003 -0.00002 -0.00006 -0.00005 0.00005 0.00009 0.00009 0.00012 -0.00007 0.00002 -0.00005 0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00008 0.00008 0.00000 -0.00001 0.00081 0.00080 0.00084 0.00082 0.00079 0.00078 0.00005 0.00006 0.00006 0.00007 -0.00001 -0.00012 -0.00002 -0.00013 -0.00005 -0.00001 -0.00008 -0.00005 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 0.00006 0.00011 -0.00004 -0.00012 -0.00003 -0.00010 0.00008 0.00015 0.00003 0.00010 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00004 0.00017 -0.00027 0.00045 -0.00001 0.00006 0.00001 0.00002 -0.00059 -0.00010 0.00018 0.00015 0.00000 0.00012 -0.00001 -0.00002 -0.00002 0.00002 0.00007 -0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00006 0.00002 0.00006 0.00002 0.00001 0.00002 0.00002 -0.00010 0.00003 0.00004 0.00003 0.00002 -0.00001 -0.00022 0.00023 -0.00021 0.00029 -0.00007 0.00009 -0.00005 -0.00004 -0.00015 -0.00004 0.00018 0.00016 0.00011 -0.00027 -0.00015 -0.00010 0.00006 0.00020 -0.00008 0.00007 0.00018 -0.00010 -0.00007 -0.00021 0.00022 -0.00002 0.00001 -0.00012 0.00011 -0.00006 -0.00012 0.00017 0.00003 0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00010 -0.00008 0.00000 0.00017 -0.00001 -0.00004 -0.00007 -0.00004 0.00033 0.00021 0.00064 0.00055 0.00049 -0.00044 -0.00063 -0.00161 -0.00180 -0.00044 -0.00080 0.00079 0.00043 -0.00104 -0.00156 -0.00085 -0.00137 0.00004 0.00038 0.00015 0.00049 -0.00013 -0.00003 -0.00025 -0.00015 -0.00128 -0.00073 -0.00110 -0.00054 0.00062 0.00024 0.00044 0.00006 0.00077 0.00044 0.00026 -0.00008 -0.00430 -0.00421 -0.00439 -0.00431 -0.00423 -0.00414 0.00002 0.00011 -0.00006 0.00003 -0.00002 -0.00005 0.00007 0.00003 -0.00005 0.00034 -0.00016 0.00024 0.00005 0.00000 -0.00004 -0.00008 -0.00007 -0.00005 -0.00003 -0.00001 -0.00005 0.00016 0.00000 0.00021 0.00006 -0.00015 0.00004 -0.00017 -0.00008 -0.00013 -0.00018 0.00027 0.00022 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00003 0.00015 -0.00014 0.00038 0.00002 0.00005 0.00001 0.00003 -0.00028 -0.00006 0.00009 0.00011 0.00003 0.00007 -0.00002 -0.00003 -0.00001 0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00002 0.00008 -0.00016 0.00008 -0.00025 0.00025 0.00000 0.00007 -0.00004 -0.00003 -0.00010 0.00001 0.00009 0.00011 0.00006 -0.00018 -0.00009 -0.00006 0.00000 0.00010 0.00001 0.00003 0.00014 -0.00007 -0.00006 -0.00015 0.00016 -0.00002 0.00000 -0.00007 0.00007 -0.00001 -0.00007 0.00009 0.00003 0.00002 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00005 -0.00007 -0.00005 0.00013 -0.00005 0.00001 -0.00004 0.00001 0.00029 0.00020 0.00049 0.00045 0.00045 -0.00050 -0.00071 -0.00178 -0.00198 -0.00050 -0.00086 0.00084 0.00048 -0.00143 -0.00204 -0.00110 -0.00171 0.00001 0.00036 0.00009 0.00044 -0.00008 0.00006 -0.00017 -0.00003 -0.00135 -0.00070 -0.00115 -0.00051 0.00063 0.00021 0.00043 0.00001 0.00086 0.00052 0.00026 -0.00008 -0.00349 -0.00342 -0.00356 -0.00348 -0.00344 -0.00337 0.00006 0.00017 -0.00001 0.00010 -0.00003 -0.00017 0.00005 -0.00010 -0.00010 0.00033 -0.00024 0.00019 0.00003 -0.00003 -0.00008 -0.00014 -0.00011 -0.00004 0.00003 0.00010 -0.00009 0.00004 -0.00003 0.00011 0.00014 0.00000 0.00006 -0.00007 -0.00007 -0.00014 -0.00019 0.00028 0.00022 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.64182 2.79054 2.43173 2.48209 2.39108 2.65618 2.65338 1.95860 2.77946 2.65444 2.68937 2.72638 2.69173 2.67032 2.86432 2.10048 2.09545 2.06341 2.67629 2.67701 2.65188 2.06668 2.06240 2.66950 2.06776 2.67015 2.07401 2.67292 2.07060 2.67167 2.07040 2.07042 2.88183 2.08907 2.07715 2.08903 2.05276 2.24239 1.96839 2.07240 2.12337 2.08034 2.07948 2.01929 2.18294 2.08094 2.11233 2.13516 2.03570 2.13971 2.02014 2.12333 1.89495 1.89435 1.91714 1.93284 1.93159 1.89268 2.09742 2.10121 2.08455 2.11586 2.08329 2.08332 2.10521 2.11268 2.06529 2.12378 2.05332 2.10608 2.09716 2.08163 2.10423 2.10217 2.09373 2.08727 2.10042 2.08907 2.09370 2.09523 2.09144 2.09647 2.08798 2.09805 2.09714 2.16433 2.14500 1.97386 1.93909 1.89874 1.93961 1.90282 1.87989 1.90310 -3.10926 0.03945 3.08822 0.98599 -1.08062 3.13848 -0.00358 -0.00395 3.13718 0.00012 -3.14154 -3.14060 0.00093 -3.13744 0.00357 0.00379 -3.13838 -3.13689 0.00314 -0.00197 3.13806 3.13636 -0.00184 0.00212 -3.13609 -0.00178 3.14042 3.14025 -0.00072 -3.14028 0.00005 0.00086 3.14119 -3.13970 0.00344 0.00132 -3.13873 -0.56750 2.61470 1.51070 -1.59028 -2.67293 0.50927 -3.09712 0.06415 0.00386 -3.11805 3.08909 -0.05571 -0.01266 3.12573 -0.00159 3.14131 3.13671 -0.00358 0.00674 -3.13406 3.12840 -0.01241 0.01086 -3.14116 -3.12753 0.00362 -0.00858 3.14004 3.13222 -0.00235 -0.00020 3.13437 -3.13132 0.00325 2.09067 -0.00413 -2.09960 -1.05085 3.13753 1.04206</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">0.000235 0.000027 0.008745 0.002244</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">-5.552082e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 4 5 5 5 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 10 6 6 20 8 20 27 9 11 13 9 14 11 12 22 23 24 15 16 14 26 25 17 28 18 29 19 30 19 31 32 21 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.398 1.4766 1.2869 1.3133 1.2653 1.4056 1.4041 1.0364 1.471 1.4047 1.4231 1.4427 1.4244 1.413 1.5157 1.1115 1.1089 1.0919 1.4162 1.4166 1.4033 1.0936 1.0914 1.4126 1.0942 1.413 1.0975 1.4144 1.0957 1.4138 1.0956 1.0956 1.525 1.1055 1.0992 1.1055</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">7 8 8 20 2 2 3 1 1 11 5 5 9 6 6 8 1 1 1 12 12 22 7 7 9 10 10 15 7 7 14 8 8 13 12 12 17 12 12 18 15 15 19 16 16 19 17 17 18 4 4 5 20 20 20 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 20 27 27 3 9 9 11 13 13 9 14 14 8 11 11 12 22 23 22 23 23 9 24 24 15 16 16 14 26 26 13 25 25 17 28 28 18 29 29 19 30 30 19 31 31 18 32 32 5 21 21 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.6159 128.4749 112.7898 118.7353 121.6745 119.1801 119.1454 115.693 125.0751 119.2307 121.0331 122.3353 116.6316 122.5902 115.7418 121.668 108.578 108.5414 109.844 110.7378 110.6709 108.4404 120.1658 120.3945 119.4396 121.2385 119.3547 119.3666 120.6195 121.0515 118.3288 121.6843 117.6509 120.6649 120.1572 119.267 120.5662 120.4449 119.963 119.5919 120.3468 119.6933 119.9599 120.048 119.8304 120.1189 119.6315 120.2097 120.1576 124.0059 122.8967 113.0973 111.1046 108.7827 111.1345 109.0231 107.712 109.0395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">10 10 7 7 7 20 20 27 27 8 8 27 27 2 2 3 3 1 1 13 13 1 1 11 11 5 5 14 14 5 5 9 9 6 6 8 8 1 1 22 22 23 23 10 10 16 16 10 10 15 15 7 7 26 26 12 12 28 28 12 12 29 29 15 15 30 30 16 16 31 31 4 4 4 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">7 7 10 10 10 8 8 8 8 20 20 20 20 9 9 9 9 11 11 11 11 13 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">11 13 12 22 23 9 14 9 14 4 21 4 21 8 11 8 11 9 24 9 24 14 26 14 26 6 11 6 11 13 25 13 25 7 24 7 24 15 16 15 16 15 16 17 28 17 28 18 29 18 29 8 25 8 25 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-178.1638 2.2486 176.914 56.4671 -61.9405 179.8504 -0.1647 -0.1244 179.8605 0.0353 -179.948 -179.9912 0.0255 -179.6799 0.3216 0.2802 -179.7183 -179.7314 0.1594 -0.1182 179.7726 179.7051 -0.1089 0.1309 -179.6831 -0.0251 179.9733 179.9892 -0.0124 -179.9608 -0.0091 0.0247 179.9764 -179.9409 0.1673 0.0606 -179.8313 -32.3155 150.007 86.7606 -90.9169 -152.9508 29.3716 -177.4558 3.6658 0.2214 -178.6569 176.9935 -3.182 -0.728 179.0965 -0.085 179.9648 179.734 -0.2162 0.3847 -179.5665 179.2484 -0.7029 0.629 -179.9731 -179.196 0.2018 -0.4863 179.9084 179.4648 -0.1405 -0.0191 179.5864 -179.4153 0.1902 119.791 -0.2287 -120.2871 -60.2255 179.7548</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.60266"
                                 y3="0.070498"
                                 z3="-0.040036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.916363"
                                 y3="3.196609"
                                 z3="-0.884886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.822106"
                                 y3="2.213516"
                                 z3="-0.687966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.29922"
                                 y3="-2.576526"
                                 z3="0.420212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.988559"
                                 y3="-0.341656"
                                 z3="-0.090994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.589581"
                                 y3="2.208062"
                                 z3="-0.659662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.241548"
                                 y3="-0.137371"
                                 z3="-0.022858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.576444"
                                 y3="-0.271338"
                                 z3="-0.069167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.903396"
                                 y3="0.949347"
                                 z3="-0.34016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.465547"
                                 y3="-1.064638"
                                 z3="0.289256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.494171"
                                 y3="1.009871"
                                 z3="-0.313459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.864948"
                                 y3="-0.522984"
                                 z3="0.184667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.407897"
                                 y3="-1.362214"
                                 z3="0.248679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.788237"
                                 y3="-1.417609"
                                 z3="0.223953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.168156"
                                 y3="0.497846"
                                 z3="-0.726235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.873497"
                                 y3="-1.066714"
                                 z3="0.994206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.478559"
                                 y3="0.973658"
                                 z3="-0.826675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.182632"
                                 y3="-0.59147"
                                 z3="0.882413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.486847"
                                 y3="0.428224"
                                 z3="-0.026134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.783316"
                                 y3="-1.496289"
                                 z3="0.155997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.255012"
                                 y3="-1.229473"
                                 z3="0.054359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.287252"
                                 y3="-1.867616"
                                 z3="-0.450691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.215867"
                                 y3="-1.407895"
                                 z3="1.309245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.022202"
                                 y3="1.956054"
                                 z3="-0.51958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.293098"
                                 y3="-2.373949"
                                 z3="0.436313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.162856"
                                 y3="-2.261973"
                                 z3="0.476349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.486384"
                                 y3="0.550416"
                                 z3="-0.311642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.374561"
                                 y3="0.92367"
                                 z3="-1.343003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.643988"
                                 y3="-1.854453"
                                 z3="1.70865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.712505"
                                 y3="1.771002"
                                 z3="-1.530899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.967576"
                                 y3="-1.014488"
                                 z3="1.507587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.507541"
                                 y3="0.797814"
                                 z3="-0.10776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.601841"
                                 y3="-0.483269"
                                 z3="0.784605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.820766"
                                 y3="-2.156783"
                                 z3="0.250974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.554748"
                                 y3="-0.87848"
                                 z3="-0.944257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.782245 0.000000 5.868597 2.153394 0.000000 6.484655 6.380468 4.939656 0.000000 5.606621 4.176551 2.629256 2.313544 0.000000 4.746367 1.217035 1.232862 5.194350 2.963374 0.000000 1.377001 4.063877 4.741553 5.173428 4.235585 3.731202 0.000000 4.193162 3.623225 2.847646 2.919134 1.414033 2.548780 2.821555 0.000000 3.626965 2.312376 2.323906 4.330118 2.465092 1.468773 2.425370 1.420036 0.000000 1.463400 6.223984 7.157921 6.932895 6.505596 6.096337 2.429694 5.116587 4.851800 0.000000 2.313846 2.670390 3.558675 5.280049 3.753247 2.438496 1.393519 2.457038 1.410777 3.664258 0.000000 2.349608 6.957217 8.206139 8.421767 7.860435 7.059210 3.649766 6.451301 5.976370 1.504211 4.647547 0.000000 2.485631 4.933894 5.031895 4.079997 3.738724 4.281553 1.412711 2.448190 2.815415 2.889096 2.439309 4.354952 0.000000 3.712457 4.747310 4.260668 2.772479 2.469470 3.816860 2.412458 1.421663 2.435973 4.268903 2.802870 5.723670 1.381672 0.000000 2.689845 6.658068 8.172471 9.080890 8.224372 6.971103 4.039368 6.820045 6.100545 2.524174 4.708487 1.401346 5.034932 6.328542 0.000000 3.614040 8.234629 9.444740 9.313847 8.957645 8.316067 4.832499 7.567365 7.195229 2.509020 5.902038 1.402914 5.341933 6.715290 2.430076 0.000000 4.056734 7.722032 9.383968 10.476808 9.586324 8.163733 5.413575 8.185775 7.398010 3.805022 5.994848 2.422084 6.423632 7.721936 1.397727 2.800862 0.000000 4.718608 9.114088 10.508512 10.678169 10.220717 9.336332 6.026790 8.816428 8.321818 3.793737 6.969512 2.421404 6.665639 8.040574 2.798655 1.397208 2.422050 0.000000 4.897289 8.889058 10.483311 11.205668 10.503859 9.270961 6.270859 9.090351 8.412274 4.301042 7.011097 2.797068 7.128723 8.482138 2.423080 2.424630 1.398216 1.399207 0.000000 6.578293 5.596977 3.924137 1.212877 1.423313 4.381779 5.208446 2.534065 3.810675 7.262926 4.989789 8.702908 4.378454 2.996883 9.213238 9.702637 10.600583 11.027166 11.434749 0.000000 7.965039 6.268673 4.280684 2.402816 2.438474 5.075614 6.588167 3.803307 4.882567 8.725279 6.191707 10.145427 5.851849 4.473951 10.594120 11.169311 11.971077 12.481495 12.849491 1.499136 0.000000 2.096089 6.595853 7.350931 6.681515 6.468674 6.359113 2.713244 5.133147 5.050646 1.106383 4.004382 2.168142 2.829908 4.155389 3.034656 3.068849 4.289364 4.310418 4.804969 7.106257 8.580943 0.000000 2.093377 6.564373 7.318510 6.678506 6.449220 6.328038 2.699382 5.114492 5.024485 1.104782 3.977822 2.183394 2.830375 4.148590 3.403889 2.697898 4.569366 4.072341 4.836925 7.094107 8.565183 1.820388 0.000000 2.506618 2.330335 3.856598 6.332628 4.642129 2.627649 2.162701 3.452116 2.180270 3.968467 1.097447 4.626909 3.433090 3.900273 4.399774 5.913014 5.552589 6.812221 6.661035 5.955508 7.062606 4.444733 4.412813 0.000000 4.623760 5.737474 4.964545 2.016388 2.698677 4.720581 3.411385 2.181002 3.434978 4.937674 3.904937 6.435132 2.147742 1.102074 7.165649 7.306175 8.555715 8.672614 9.227864 2.655193 4.141555 4.692841 4.693190 5.002327 0.000000 2.789285 5.997685 6.104552 4.473502 4.609093 5.371000 2.183880 3.429866 3.904953 2.602115 3.429350 4.100567 1.089568 2.140892 5.010513 4.887429 6.357978 6.260445 6.890755 5.015328 6.514074 2.351165 2.374451 4.336290 2.458831 0.000000 6.113963 3.733089 1.829969 3.216894 1.045135 2.542984 4.786417 2.093309 2.613769 7.162320 4.018565 8.434646 4.539402 3.382304 8.664624 9.587894 9.987216 10.796183 10.977625 2.120343 2.535746 7.193633 7.168154 4.727198 3.731200 5.490528 0.000000 2.359080 5.776677 7.340626 8.616682 7.575230 6.139023 3.561511 6.202029 5.372447 2.728359 4.004308 2.160339 4.697415 5.881447 1.091569 3.416282 2.167003 3.890166 3.415543 8.640264 9.965808 3.125658 3.716610 3.603075 6.794308 4.875799 7.937095 0.000000 4.001627 8.676282 9.693652 9.064349 8.946963 8.627714 5.032690 7.602731 7.411286 2.717369 6.220447 2.168464 5.281605 6.615790 3.418829 1.087951 3.888778 2.155277 3.408257 9.561018 11.041534 3.196425 2.500942 6.391078 7.071908 4.665317 9.655499 4.317638 0.000000 4.690971 7.787767 9.582023 11.087943 10.032312 8.359109 5.987274 8.661090 7.752092 4.679375 6.370581 3.408666 7.102342 8.337138 2.157180 3.890080 1.089229 3.409746 2.160318 11.121289 12.439347 5.112607 5.513464 5.782435 9.227146 7.147904 10.343779 2.493844 4.977985 0.000000 5.688115 10.118381 11.474219 11.426418 11.092568 10.316058 6.953492 9.701894 9.271729 4.664237 7.943041 3.408518 7.490218 8.858583 3.887656 2.156723 3.408618 1.089001 2.159819 11.838175 13.303944 5.144717 4.772090 7.821237 9.421032 6.994561 11.702637 4.979164 2.478917 4.308893 0.000000 5.949890 9.755414 11.432487 12.290831 11.552445 10.210057 7.326420 10.140578 9.415026 5.389625 8.007164 3.885679 8.212608 9.561884 3.409396 3.410129 2.159752 2.160078 1.088612 12.505904 13.912011 5.871417 5.905495 7.585606 10.315455 7.977962 11.998209 4.315459 4.305090 2.488890 2.487036 0.000000 8.264413 6.187278 4.143434 3.133141 2.759705 5.042559 6.899537 4.120396 5.039134 9.099499 6.382699 10.484044 6.278909 4.935393 10.919618 11.492072 12.274157 12.785305 13.145413 2.174486 1.100168 9.080658 8.881563 7.178380 4.718182 7.001424 2.597195 10.297320 11.366735 12.731316 13.599043 14.195498 0.000000 8.717773 7.348616 5.382665 2.561839 3.381276 6.146874 7.350462 4.655283 5.846196 9.350393 7.097330 10.810096 6.461906 5.086596 11.347176 11.768451 12.737126 13.112486 13.559189 2.143939 1.103920 9.139581 9.129157 8.020935 4.536661 6.988049 3.618674 10.769153 11.561004 13.254639 13.892526 14.634163 1.770124 0.000000 8.262051 6.174503 4.134423 3.135689 2.757093 5.032920 6.898395 4.118411 5.033981 9.106148 6.379214 10.486702 6.280197 4.937105 10.813070 11.593009 12.175579 12.870895 13.139012 2.174906 1.100123 8.910834 9.070956 7.174344 4.722718 7.004169 2.592311 10.099402 11.549984 12.563813 13.743481 14.186531 1.774084 1.770142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7227978 0.1176852 0.1022785</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-14.04460 -10.02128 -9.98353 -9.98169 -9.97507 -9.97111 -9.93143 -9.92766 -9.92208 -9.92165 -9.91063 -9.90976 -9.90925 -9.90782 -9.90745 -9.90545 -1.17947 -1.00760 -0.99732 -0.99617 -0.87668 -0.81232 -0.79256 -0.75287 -0.72885 -0.70521 -0.68538 -0.67867 -0.65017 -0.63448 -0.59247 -0.56433 -0.55125 -0.54361 -0.53372 -0.50946 -0.50033 -0.49664 -0.47811 -0.47452 -0.46098 -0.44898 -0.44572 -0.42971 -0.42435 -0.41155 -0.40611 -0.40053 -0.39202 -0.38123 -0.37968 -0.37600 -0.36824 -0.35936 -0.35608 -0.34944 -0.33112 -0.31792 -0.31478 -0.30735 -0.29833 -0.28545 -0.27129 -0.26318 -0.26092 -0.25253 -0.23414 -0.22905 -0.22179 -0.19821</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="238">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="238">1.13230 0.85933 0.94330 0.90789 0.99722 1.15024 1.29900 0.19481 0.32917 0.45737 1.13259 0.85893 0.98257 0.90830 1.24091 1.05844 1.05223 0.34097 0.24896 0.34475 1.13255 0.85901 0.97306 0.91908 0.91784 1.35554 1.09218 0.15950 0.44112 0.38856 1.13242 0.85927 0.97009 0.83790 1.29914 1.10871 1.01338 0.39251 0.24425 0.36387 1.15917 0.83107 0.82226 0.76972 0.95726 1.01947 1.13172 0.12656 0.19262 0.46485 1.15949 0.83053 0.89921 0.56491 0.97577 1.01677 0.99129 0.07699 0.15545 0.28558 1.17438 0.81398 0.77601 0.26923 0.78218 0.95673 0.82941 -0.06959 -0.14564 0.18091 1.17434 0.81401 0.76311 0.31071 0.83457 0.93233 0.82048 -0.06243 -0.10204 0.17199 1.17427 0.81388 0.75647 0.37743 0.91433 0.81445 0.87943 -0.07565 -0.05329 0.22619 1.17436 0.81404 0.74497 0.68481 0.84378 0.80762 0.96037 0.08192 0.10125 0.21083 1.17428 0.81399 0.74615 0.61166 0.91098 0.94899 0.78700 0.15418 0.19597 0.21831 1.17434 0.81392 0.75607 0.39162 0.89324 0.85829 0.85685 -0.14461 -0.01992 -0.01873 1.17431 0.81402 0.74984 0.54910 0.94160 0.91853 0.78703 0.03714 0.13489 0.25938 1.17431 0.81398 0.74804 0.58579 0.92735 0.94030 0.77063 0.00276 0.10672 0.21913 1.17436 0.81400 0.75241 0.55180 0.93792 0.84716 0.84342 0.10135 0.14826 0.20268 1.17435 0.81404 0.75118 0.53889 0.92034 0.85884 0.85358 0.08301 0.23111 0.21672 1.17439 0.81411 0.75620 0.50878 0.91611 0.85676 0.84783 -0.02696 0.20174 0.17627 1.17439 0.81412 0.75630 0.50574 0.92620 0.84702 0.84754 0.08186 0.11183 0.16008 1.17439 0.81414 0.75642 0.51630 0.93661 0.84534 0.83780 0.13932 0.11798 0.10344 1.17453 0.81412 0.79753 0.21832 0.92033 0.83789 0.73855 0.03467 0.07927 0.14541 1.17414 0.81429 0.72477 0.72317 0.87366 0.95148 0.93434 0.14824 0.25500 0.21361 0.51316 0.26112 0.51512 0.25813 0.50030 0.19507 0.49625 0.18625 0.51690 0.21906 0.46642 0.16907 0.51396 0.22224 0.52029 0.24269 0.51884 0.24791 0.51924 0.24894 0.51903 0.24688 0.50560 0.24492 0.50361 0.23402 0.50566 0.24500</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3828 -2.4873 0.5938</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9071</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.8151 -135.7887 -121.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6440 1.6033 -0.4358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.0531 -16.9205 -2.1326 -0.6440 1.6033 -0.4358</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-34.9782 -2.4471 17.3593 73.0774 6.3020 17.5127 1.6504 5.6454 16.1397 -40.4497</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9473.1053 -1784.0474 -344.2503 85.7444 -25.5705 -124.5415 256.8548 -127.8403 200.8154 -2348.0868 -1907.7913 -318.7796 9.1122 -63.5511 -49.9523</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="1.596263"
                                 y3="0.218196"
                                 z3="0.024724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.092281"
                                 y3="3.264479"
                                 z3="-0.919538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.05197"
                                 y3="2.135502"
                                 z3="-0.717945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.366352"
                                 y3="-2.682898"
                                 z3="0.457337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.044059"
                                 y3="-0.411638"
                                 z3="-0.087831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.740227"
                                 y3="2.180234"
                                 z3="-0.673224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.218382"
                                 y3="-0.017631"
                                 z3="0.012503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.643681"
                                 y3="-0.296651"
                                 z3="-0.051215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.992935"
                                 y3="0.959538"
                                 z3="-0.333786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484236"
                                 y3="-0.927163"
                                 z3="0.307657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.586372"
                                 y3="1.090405"
                                 z3="-0.30026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.922575"
                                 y3="-0.462465"
                                 z3="0.19494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.399915"
                                 y3="-1.26758"
                                 z3="0.296351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.796772"
                                 y3="-1.397992"
                                 z3="0.262903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.297412"
                                 y3="0.550847"
                                 z3="-0.720666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.918235"
                                 y3="-1.087324"
                                 z3="0.985548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.652826"
                                 y3="0.928944"
                                 z3="-0.845019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.275108"
                                 y3="-0.716112"
                                 z3="0.853025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.646349"
                                 y3="0.294302"
                                 z3="-0.063519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.834039"
                                 y3="-1.54672"
                                 z3="0.155125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.32855"
                                 y3="-1.276023"
                                 z3="0.017831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.271132"
                                 y3="-1.730412"
                                 z3="-0.43052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.278574"
                                 y3="-1.320913"
                                 z3="1.323654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.132192"
                                 y3="2.059297"
                                 z3="-0.517562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.271693"
                                 y3="-2.356358"
                                 z3="0.4799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.197632"
                                 y3="-2.148184"
                                 z3="0.548365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.513898"
                                 y3="0.479968"
                                 z3="-0.329669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.524361"
                                 y3="1.047825"
                                 z3="-1.314534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.636799"
                                 y3="-1.86332"
                                 z3="1.708843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.933436"
                                 y3="1.718807"
                                 z3="-1.550679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.036912"
                                 y3="-1.20628"
                                 z3="1.469252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.6971"
                                 y3="0.588279"
                                 z3="-0.162862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.660371"
                                 y3="-0.502179"
                                 z3="0.734173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.876753"
                                 y3="-2.207608"
                                 z3="0.217359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.577669"
                                 y3="-0.921772"
                                 z3="-0.999263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.876149 0.000000 6.010837 2.270596 0.000000 6.645020 6.514482 4.969618 0.000000 5.676495 4.244409 2.623934 2.357902 0.000000 4.810600 1.286892 1.313267 5.250953 2.959808 0.000000 1.397970 4.120693 4.837917 5.321778 4.281788 3.748893 0.000000 4.271764 3.706706 2.888455 2.986703 1.405567 2.555616 2.876338 0.000000 3.682454 2.380279 2.402102 4.418860 2.479461 1.470973 2.442273 1.442681 0.000000 1.476615 6.326166 7.290662 7.073582 6.560549 6.157358 2.459361 5.178983 4.900627 0.000000 2.372817 2.716222 3.643770 5.394444 3.775826 2.442524 1.404704 2.493686 1.413036 3.724080 0.000000 2.429815 7.163146 8.436596 8.585191 7.971813 7.220145 3.735265 6.572961 6.106956 1.515741 4.794500 0.000000 2.503206 4.988191 5.093846 4.214460 3.762980 4.278383 1.423108 2.469412 2.809776 2.904193 2.439427 4.398001 0.000000 3.765831 4.819141 4.305062 2.879502 2.479154 3.817085 2.455391 1.424386 2.439767 4.307054 2.823887 5.795754 1.403331 0.000000 2.821784 6.944892 8.498430 9.322318 8.420629 7.223954 4.183203 7.024613 6.315471 2.555302 4.931451 1.416206 5.138665 6.473365 0.000000 3.696358 8.468464 9.682617 9.435488 9.051597 8.490024 4.917284 7.673502 7.327658 2.531707 6.057764 1.416633 5.365651 6.760921 2.445444 0.000000 4.209194 8.089929 9.780337 10.729654 9.818353 8.487554 5.582519 8.424027 7.662895 3.848865 6.265015 2.451795 6.539351 7.882806 1.412646 2.820627 0.000000 4.842582 9.433997 10.828120 10.828920 10.366442 9.591378 6.154534 8.974319 8.519206 3.835712 7.188427 2.455977 6.720858 8.122097 2.827185 1.412963 2.444749 0.000000 5.051430 9.269217 10.875308 11.419922 10.713719 9.593555 6.435980 9.308816 8.669073 4.353497 7.280253 2.838740 7.226259 8.617233 2.452584 2.448634 1.414427 1.413792 0.000000 6.669387 5.640902 3.864278 1.265292 1.404104 4.354354 5.280665 2.530399 3.819978 7.346038 5.020407 8.823576 4.445146 3.042816 9.410111 9.798342 10.821439 11.161996 11.629123 0.000000 8.064454 6.280191 4.166856 2.454116 2.444837 5.029844 6.666777 3.813423 4.890698 8.824449 6.218825 10.284883 5.935180 4.540039 10.807123 11.289919 12.213098 12.643705 13.069834 1.525021 0.000000 2.111816 6.650372 7.416840 6.764002 6.460514 6.361272 2.709921 5.133706 5.042565 1.111543 4.017375 2.173972 2.806608 4.139950 3.064986 3.070174 4.322017 4.325288 4.834944 7.131633 8.623342 0.000000 2.126410 6.720275 7.496046 6.838169 6.541770 6.436918 2.768041 5.212291 5.117944 1.108867 4.081601 2.171098 2.869233 4.211838 3.429058 2.671459 4.598975 4.069345 4.859077 7.211499 8.705732 1.801353 0.000000 2.582884 2.335807 3.925636 6.431715 4.646815 2.615474 2.171981 3.474989 2.169241 4.055321 1.091903 4.827845 3.435439 3.915712 4.683809 6.137376 5.903504 7.115821 7.019259 5.963492 7.057327 4.488367 4.541772 0.000000 4.668683 5.795207 4.978054 2.120079 2.691753 4.704241 3.447982 2.159364 3.425632 4.969016 3.915244 6.483594 2.173173 1.091377 7.283292 7.318552 8.680243 8.710766 9.319484 2.706772 4.223591 4.675247 4.742256 5.007035 0.000000 2.798235 6.057669 6.165438 4.596103 4.627340 5.372011 2.197006 3.443941 3.903167 2.603342 3.438500 4.103871 1.093635 2.149866 5.069852 4.858050 6.416336 6.251349 6.922867 5.082727 6.605543 2.330698 2.369761 4.352917 2.479030 0.000000 6.126026 3.737068 1.762081 3.262648 1.036434 2.480896 4.770656 2.044109 2.566176 7.166594 3.974791 8.505144 4.513389 3.355689 8.820265 9.651494 10.189673 10.919342 11.164964 2.108312 2.548965 7.136707 7.219025 4.661430 3.705081 5.465953 0.000000 2.489871 6.051136 7.677223 8.906244 7.804858 6.398335 3.718295 6.438038 5.604482 2.759337 4.234228 2.172110 4.832804 6.065046 1.094200 3.433967 2.182874 3.921275 3.446686 8.874369 10.210550 3.173431 3.758050 3.876677 6.957205 4.975137 8.118253 0.000000 4.051397 8.859076 9.867856 9.126594 8.982912 8.743288 5.080014 7.652297 7.489609 2.733723 6.327914 2.182753 5.264839 6.610455 3.441787 1.097511 3.918068 2.175447 3.440188 9.602659 11.110506 3.192322 2.450266 6.564075 7.034249 4.597180 9.663425 4.342015 0.000000 4.852298 8.197534 10.028729 11.379489 10.306751 8.730135 6.174187 8.937416 8.055102 4.727743 6.668307 3.442193 7.241641 8.529925 2.174771 3.916306 1.095711 3.438512 2.179245 11.380332 12.719494 5.154060 5.555151 6.162395 9.383728 7.229042 10.591146 2.511896 5.013720 0.000000 5.806587 10.442039 11.786206 11.542912 11.218016 10.566510 7.073002 9.841399 9.459380 4.706812 8.156004 3.446190 7.529001 8.917736 3.922767 2.176445 3.439583 1.095603 2.180292 11.948319 13.444221 5.157181 4.761946 8.124499 9.431417 6.964982 11.811044 5.016819 2.499930 4.346698 0.000000 6.114929 10.176767 11.863501 12.514477 11.783899 10.570364 7.505271 10.379177 9.698651 5.449028 8.299814 3.934351 8.319660 9.708767 3.445348 3.442177 2.181845 2.180716 1.095613 12.715691 14.150164 5.906699 5.934237 7.974179 10.414454 8.014742 12.212617 4.353077 4.345004 2.512895 2.513978 0.000000 8.318309 6.147350 3.983687 3.177215 2.743898 4.954153 6.933458 4.097910 5.006207 9.164407 6.363948 10.596749 6.322249 4.967813 11.103982 11.596107 12.496270 12.937794 13.354381 2.182166 1.105480 9.090479 8.995696 7.123560 4.771072 7.055215 2.589154 10.503736 11.420540 12.990661 13.735052 14.426737 0.000000 8.815534 7.357135 5.264675 2.566243 3.367908 6.095666 7.428251 4.652181 5.846901 9.448587 7.121356 10.939448 6.545176 5.144294 11.547767 11.872948 12.959820 13.251418 13.755462 2.147865 1.099176 9.183205 9.264455 8.014717 4.614936 7.082374 3.620136 11.005804 11.614859 13.514571 14.005712 14.844485 1.795106 0.000000 8.316325 6.135940 3.975579 3.180122 2.740462 4.945170 6.930185 4.094610 5.000198 9.155665 6.358703 10.577912 6.321618 4.967578 10.977869 11.667164 12.370689 12.987192 13.312743 2.182525 1.105457 8.903856 9.164513 7.117794 4.773614 7.057191 2.583096 10.297074 11.575174 12.798612 13.839485 14.378764 1.785413 1.795270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7111632 0.1127674 0.0982885</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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11935 NPrTT= 61908 LenC2= 9560 LenP2D= 30342.</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= 238 RedAO= T EigKep= 3.43D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35.</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">-988.590276016859</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.637460260558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047184243700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.223061654558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.414398606001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.820164928452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.597103273894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.845032544987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024867616535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.903563118060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058530573073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.012471905134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108908787075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.057816421105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045344515971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.063726642032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005910220927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064224698037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498056005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064272076334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047378297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064294119039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022042705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064299299010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005179971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064311897174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012598164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064317280048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005382874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064398020146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080740098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064402323825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004303678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064393493696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008830129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064402863867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009370171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064403430980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000567113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064403432397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064403432640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064403432650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064403432665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-989.064403433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.856158316410e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.364050481623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.862033626497e+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">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</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">5.44020285e-01 -9.78568535e-01 2.33623107e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 8 7 7 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005287631 0.000313828 -0.000031060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055041073 0.077421264 -0.017587906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095815683 -0.000927211 -0.001861156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021850059 -0.069244205 0.016685838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011219252 0.002106456 -0.000766662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031304594 -0.063159079 0.016032695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000186336 0.004607718 -0.001838630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020030142 -0.005491859 0.000757682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017234926 -0.002980432 0.001287669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000850743 0.007535965 -0.002387797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008147288 0.008708139 -0.002316215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004601210 -0.009538675 0.005288898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013471067 0.001752875 0.000052400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014378486 -0.012840198 0.002734467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005915339 0.003958846 -0.007035972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992734 -0.002578958 0.001755855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001282983 0.006661230 -0.006419340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008661625 -0.004272786 0.005825583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010451862 0.003056149 -0.000248539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007814497 0.066449991 -0.015676110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020124555 -0.003640845 0.000297750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000505001 -0.004320238 0.000648741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002896859 -0.004555515 0.001191054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200237 -0.003382936 0.000704263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001808863 0.008962533 -0.002123774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000649530 -0.002401019 0.000630944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009957553 -0.008355495 0.002143375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000976744 0.000444558 -0.000066327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001945073 -0.004201838 0.003922638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001024441 0.003177010 -0.002818192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003441298 -0.001549069 0.002743762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004607469 0.001661519 -0.000180955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001348436 0.003875440 0.002013504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003486682 0.000096610 0.000082930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523694 0.002650227 -0.003441412</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095815683</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018824764</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087357755361</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382575784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024820424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087381582320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000993464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382769242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001186922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382749210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382878907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382884592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382884721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382884726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087382884748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-989.087382885</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.844766598795e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.317859769623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.839574103496e+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">IVT=      191408 IEndB=      191408 NGot=   402653184 MDV=   402535299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402535299 LenY=   402478214</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">Fock matrices will be formed incrementally for  20 cycles.</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="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                     <array dataType="xsd:string" dictRef="x:label" size="238">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 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 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="238">-18.813300 -18.809404 -18.809015 -18.757387 -14.220691 -14.053607 -10.025307 -9.992933 -9.992514 -9.989001 -9.977486 -9.941562 -9.937158 -9.931135 -9.929680 -9.917977 -9.916394 -9.914896 -9.914579 -9.912723 -9.912644 -1.116353 -0.991653 -0.970117 -0.959866 -0.883859 -0.814901 -0.789008 -0.752886 -0.729065 -0.706955 -0.684056 -0.680276 -0.652307 -0.637175 -0.600827 -0.568448 -0.554579 -0.548150 -0.537114 -0.503183 -0.501200 -0.476898 -0.475718 -0.474275 -0.461104 -0.443033 -0.442919 -0.429769 -0.420358 -0.415190 -0.407952 -0.406018 -0.393010 -0.383441 -0.381398 -0.376666 -0.367974 -0.360876 -0.359762 -0.350084 -0.329324 -0.318756 -0.314737 -0.309717 -0.301523 -0.279809 -0.270161 -0.265828 -0.264822 -0.250632 -0.235158 -0.231035 -0.220136 -0.206058 -0.147078 -0.069089 -0.054669 -0.049119 -0.047340 -0.019632 0.031001 0.047917 0.065264 0.078166 0.082820 0.083969 0.088611 0.095693 0.105163 0.115774 0.124625 0.130365 0.136303 0.140184 0.145055 0.149614 0.153282 0.158885 0.163637 0.169718 0.171231 0.177668 0.185916 0.201591 0.206906 0.214160 0.225059 0.227996 0.236977 0.240260 0.242383 0.247602 0.254999 0.261052 0.266248 0.274597 0.281108 0.284512 0.288519 0.292804 0.311760 0.314255 0.316618 0.328597 0.332506 0.337086 0.345799 0.348576 0.349988 0.354134 0.358584 0.363040 0.369067 0.372639 0.383980 0.384692 0.391693 0.394959 0.399583 0.400790 0.409396 0.414416 0.424450 0.430821 0.454563 0.458481 0.467127 0.477027 0.487110 0.491397 0.497192 0.503770 0.520892 0.521272 0.539249 0.555130 0.584794 0.587109 0.589495 0.599546 0.606362 0.612383 0.620238 0.639139 0.647466 0.659292 0.674620 0.687063 0.701437 0.715849 0.716817 0.729158 0.757198 0.767728 0.803873 0.810539 0.823798 0.847640 0.865778 0.891229 0.900013 0.903528 0.907993 0.918954 0.923821 0.939839 0.954118 0.963304 0.994287 1.000307 1.031901 1.041150 1.043759 1.063055 1.067695 1.086098 1.106167 1.124707 1.141536 1.160303 1.192977 1.195452 1.237542 1.261953 1.272958 1.304137 1.308284 1.358529 1.384551 1.401685 1.460880 1.473175 1.567289 1.663870 1.734262 1.814072 22.245312 22.323430 22.395450 22.508053 22.530968 22.545713 22.555097 22.591428 22.603163 22.636431 22.648980 22.669069 22.690768 22.755477 22.768256 31.336381 31.491770 41.444833 41.525108 41.537161 41.561182</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="238">29.115773 29.116819 29.116664 29.117310 22.047154 22.043651 15.958811 15.956229 15.956229 15.954156 15.957762 15.954041 15.952609 15.953431 15.954740 15.954963 15.956005 15.955955 15.956143 15.954771 15.954741 2.481278 2.522564 2.464428 2.793884 2.099815 1.720294 1.516806 1.854225 1.634447 1.627833 1.610892 1.705686 1.844001 1.736847 1.603675 1.761496 1.586504 1.556330 1.559194 1.895807 1.762217 1.678421 1.592636 1.348530 1.965529 1.721346 1.233429 1.719509 1.136897 1.444686 1.422040 1.359151 1.528199 1.433368 1.194433 1.136989 1.470948 1.939230 1.486061 1.288170 1.070094 1.615953 1.540467 1.544859 1.875060 2.336511 2.401172 1.818495 1.510260 2.590058 1.138642 1.197018 2.418442 1.855551 2.447663 1.785483 1.851393 1.490284 1.370680 2.025059 2.409478 2.663731 1.578991 1.412533 1.644130 1.726690 1.502270 1.322116 1.678941 1.783715 1.185727 1.838212 1.201721 1.421679 1.606617 1.780298 1.503369 1.567503 1.920161 1.456754 1.178434 2.036918 1.943446 1.909396 1.288242 1.609101 2.035088 1.237904 1.504870 1.756639 1.191479 1.986561 1.257932 1.359996 1.433267 1.352129 1.278408 1.692721 1.545307 1.302737 1.336149 1.326575 1.822881 1.461154 1.863641 1.951582 1.764504 1.781775 1.661007 2.119994 1.896989 1.534241 1.636440 1.682480 2.148939 2.254803 1.845801 2.212955 1.963879 1.590895 2.151416 1.610487 1.975620 2.151168 1.686039 2.224086 2.263307 1.828678 2.241367 3.063678 1.958682 1.813690 2.249152 2.271954 2.484750 2.321590 2.942607 2.143039 2.473599 2.091828 2.343447 2.234486 3.265142 2.200547 2.069074 2.380472 2.632485 2.469641 2.635533 2.302494 2.488855 2.311920 2.649742 2.377229 2.639042 2.478006 2.703838 2.697442 2.701286 2.738759 2.835852 2.927887 2.863081 2.823088 2.752044 2.916266 2.732463 2.905298 2.905251 2.918527 2.999150 2.904538 2.586178 2.771224 2.661779 2.788430 2.897200 2.669743 2.948955 2.631506 2.755942 3.124020 2.701595 2.711630 2.822859 2.750818 2.936924 2.999013 3.895166 3.344811 3.361486 3.021510 4.854917 5.015747 5.349632 5.380425 57.410843 57.407522 57.404873 57.408826 57.410929 57.406207 57.404536 57.399914 57.386820 57.398302 57.387555 57.396145 57.399103 57.384679 57.381395 80.066034 80.072849 105.851203 105.845886 105.840629 105.839281</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.844766598795D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3806S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 16:51:50 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.270637 -0.168645 -0.238430 -0.221543 -0.474709 0.044010 0.432410 0.342931 0.172484 -0.423960 -0.561523 0.438936 -0.365833 -0.289003 -0.373350 -0.442075 -0.225232 -0.225077 -0.241755 0.239377 -0.812712 0.225723 0.226758 0.304630 0.317494 0.264040 0.364512 0.263809 0.237022 0.233242 0.231823 0.234082 0.249482 0.262374 0.249346</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="70">-14.05361 -10.02531 -9.99293 -9.99251 -9.98900 -9.97749 -9.94156 -9.93716 -9.93114 -9.92968 -9.91798 -9.91639 -9.91490 -9.91458 -9.91272 -9.91264 -1.11635 -0.99165 -0.97012 -0.95987 -0.88386 -0.81490 -0.78901 -0.75289 -0.72907 -0.70696 -0.68406 -0.68028 -0.65231 -0.63718 -0.60083 -0.56845 -0.55458 -0.54815 -0.53711 -0.50318 -0.50120 -0.47690 -0.47572 -0.47428 -0.46110 -0.44303 -0.44292 -0.42977 -0.42036 -0.41519 -0.40795 -0.40602 -0.39301 -0.38344 -0.38140 -0.37667 -0.36797 -0.36088 -0.35976 -0.35008 -0.32932 -0.31876 -0.31474 -0.30972 -0.30152 -0.27981 -0.27016 -0.26583 -0.26482 -0.25063 -0.23516 -0.23104 -0.22014 -0.20606</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.14708 -0.06909 -0.05467 -0.04912 -0.04734 -0.01963 0.03100 0.04792 0.06526 0.07817 0.08282 0.08397 0.08861 0.09569 0.10516 0.11577 0.12463 0.13036 0.13630 0.14018 0.14506 0.14961 0.15328 0.15889 0.16364 0.16972 0.17123 0.17767 0.18592 0.20159 0.20691 0.21416 0.22506 0.22800 0.23698 0.24026 0.24238 0.24760 0.25500 0.26105 0.26625 0.27460 0.28111 0.28451 0.28852 0.29280 0.31176 0.31425 0.31662 0.32860 0.33251 0.33709 0.34580 0.34858 0.34999 0.35413 0.35858 0.36304 0.36907 0.37264 0.38398 0.38469 0.39169 0.39496 0.39958 0.40079 0.40940 0.41442 0.42445 0.43082 0.45456 0.45848 0.46713 0.47703 0.48711 0.49140 0.49719 0.50377 0.52089 0.52127 0.53925 0.55513 0.58479 0.58711 0.58949 0.59955 0.60636 0.61238 0.62024 0.63914 0.64747 0.65929 0.67462 0.68706 0.70144 0.71585 0.71682 0.72916 0.75720 0.76773 0.80387 0.81054 0.82380 0.84764 0.86578 0.89123 0.90001 0.90353 0.90799 0.91895 0.92382 0.93984 0.95412 0.96330 0.99429 1.00031 1.03190 1.04115 1.04376 1.06306 1.06769 1.08610 1.10617 1.12471 1.14154 1.16030 1.19298 1.19545 1.23754 1.26195 1.27296 1.30414 1.30828 1.35853 1.38455 1.40168 1.46088 1.47318 1.56729 1.66387 1.73426 1.81407 22.24531 22.32343 22.39545 22.50805 22.53097 22.54571 22.55510 22.59143 22.60316 22.63643 22.64898 22.66907 22.69077 22.75548 22.76826 31.33638 31.49177 41.44483 41.52511 41.53716 41.56118</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="238">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="238">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|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|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="238">-18.81330 -18.80940 -18.80901 -18.75739 -14.22069 -14.05361 -10.02531 -9.99293 -9.99251 -9.98900 -9.97749 -9.94156 -9.93716 -9.93114 -9.92968 -9.91798 -9.91639 -9.91490 -9.91458 -9.91272 -9.91264 -1.11635 -0.99165 -0.97012 -0.95987 -0.88386 -0.81490 -0.78901 -0.75289 -0.72907 -0.70696 -0.68406 -0.68028 -0.65231 -0.63718 -0.60083 -0.56845 -0.55458 -0.54815 -0.53711 -0.50318 -0.50120 -0.47690 -0.47572 -0.47428 -0.46110 -0.44303 -0.44292 -0.42977 -0.42036 -0.41519 -0.40795 -0.40602 -0.39301 -0.38344 -0.38140 -0.37667 -0.36797 -0.36088 -0.35976 -0.35008 -0.32932 -0.31876 -0.31474 -0.30972 -0.30152 -0.27981 -0.27016 -0.26583 -0.26482 -0.25063 -0.23516 -0.23104 -0.22014 -0.20606 -0.14708 -0.06909 -0.05467 -0.04912 -0.04734 -0.01963 0.03100 0.04792 0.06526 0.07817 0.08282 0.08397 0.08861 0.09569 0.10516 0.11577 0.12463 0.13036 0.13630 0.14018 0.14506 0.14961 0.15328 0.15889 0.16364 0.16972 0.17123 0.17767 0.18592 0.20159 0.20691 0.21416 0.22506 0.22800 0.23698 0.24026 0.24238 0.24760 0.25500 0.26105 0.26625 0.27460 0.28111 0.28451 0.28852 0.29280 0.31176 0.31425 0.31662 0.32860 0.33251 0.33709 0.34580 0.34858 0.34999 0.35413 0.35858 0.36304 0.36907 0.37264 0.38398 0.38469 0.39169 0.39496 0.39958 0.40079 0.40940 0.41442 0.42445 0.43082 0.45456 0.45848 0.46713 0.47703 0.48711 0.49140 0.49719 0.50377 0.52089 0.52127 0.53925 0.55513 0.58479 0.58711 0.58949 0.59955 0.60636 0.61238 0.62024 0.63914 0.64747 0.65929 0.67462 0.68706 0.70144 0.71585 0.71682 0.72916 0.75720 0.76773 0.80387 0.81054 0.82380 0.84764 0.86578 0.89123 0.90001 0.90353 0.90799 0.91895 0.92382 0.93984 0.95412 0.96330 0.99429 1.00031 1.03190 1.04115 1.04376 1.06306 1.06769 1.08610 1.10617 1.12471 1.14154 1.16030 1.19298 1.19545 1.23754 1.26195 1.27296 1.30414 1.30828 1.35853 1.38455 1.40168 1.46088 1.47318 1.56729 1.66387 1.73426 1.81407 22.24531 22.32343 22.39545 22.50805 22.53097 22.54571 22.55510 22.59143 22.60316 22.63643 22.64898 22.66907 22.69077 22.75548 22.76826 31.33638 31.49177 41.44483 41.52511 41.53716 41.56118</array>
                        <matrix cols="238"
                                dataType="xsd:double"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.272073 -0.190789 -0.261049 -0.254641 -0.434177 0.026587 0.417876 0.345296 0.215914 -0.416211 -0.537728 0.430464 -0.342225 -0.314987 -0.380116 -0.422237 -0.217633 -0.222094 -0.237432 0.216179 -0.786050 0.226106 0.225265 0.308296 0.321727 0.261657 0.360534 0.259058 0.229335 0.229663 0.229311 0.231503 0.245322 0.264314 0.245035</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">8.93221767e-01 -9.92767059e-01 2.24169592e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2703 -2.5234 0.5698</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4419</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.8643 -138.4370 -121.8462</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7487 1.2382 -0.1872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.8516 -17.7212 -1.1304 -0.7487 1.2382 -0.1872</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.2563 1.0331 16.4436 85.5176 0.8873 13.5267 5.2016 4.6597 15.9851 -46.4226</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9898.6392 -1831.0851 -352.5457 73.5381 -52.6343 -120.1587 270.4984 -131.3053 212.1133 -2489.4539 -2002.7396 -326.2864 14.3549 -62.4124 -43.5379</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">-989.0873829</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.624E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.319E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0156711,-13.1752482,-0.8404229,-0.5566636,0.9205759,-0.1391962</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H14N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8932218 -0.9927671 0.2241696</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="1.59626337"
                        y3="0.21819569"
                        z3="0.02472413">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002773 0.000043899 0.000009797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000054058 0.000003303 0.000006775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000234918 0.000044032 -0.000042666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011640 -0.000039991 0.000037894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004754 -0.000049076 -0.000006012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000285775 -0.000007330 -0.000014925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000030009 -0.000015226 0.000001292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017911 0.000017205 0.000006072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022872 -0.000015858 0.000020987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000055412 -0.000047622 -0.000011897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018761 -0.000028587 0.000013960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007015 -0.000019076 0.000041960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019146 0.000012402 -0.000006650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000075856 0.000005858 -0.000011991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000037317 -0.000026852 -0.000028892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004370 0.000021392 -0.000028691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000024735 0.000002066 0.000005520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003317 0.000026880 -0.000001832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014634 -0.000022230 0.000010335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007440 0.000050739 -0.000084842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000046531 -0.000022429 0.000029291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000113 0.000026949 0.000000164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020990 -0.000014237 -0.000010417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000331 0.000004778 -0.000006749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001453 -0.000005257 0.000007489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001259 0.000000804 0.000009474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000013519 0.000023133 0.000045930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000366 0.000009263 0.000006130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001981 0.000015442 0.000008458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000602 -0.000008235 0.000000895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000005028 0.000002681 -0.000002630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004489 -0.000006545 -0.000003818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000014117 0.000004965 -0.000001515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005053 0.000010833 0.000000310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000020499 0.000001926 0.000000796</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09228121"
                        y3="3.2644786"
                        z3="-0.91953796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.05196975"
                        y3="2.13550182"
                        z3="-0.717945"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.36635236"
                        y3="-2.68289834"
                        z3="0.45733714"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.04405866"
                        y3="-0.41163825"
                        z3="-0.0878309"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.74022712"
                        y3="2.18023389"
                        z3="-0.67322411"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21838232"
                        y3="-0.01763054"
                        z3="0.01250326"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.64368127"
                        y3="-0.29665108"
                        z3="-0.05121529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.99293526"
                        y3="0.95953781"
                        z3="-0.33378594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48423572"
                        y3="-0.92716317"
                        z3="0.30765716"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5863718"
                        y3="1.09040495"
                        z3="-0.3002604"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92257519"
                        y3="-0.46246484"
                        z3="0.19494042"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.39991479"
                        y3="-1.26758017"
                        z3="0.29635125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.79677219"
                        y3="-1.39799177"
                        z3="0.26290299"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29741171"
                        y3="0.55084704"
                        z3="-0.72066603"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91823539"
                        y3="-1.08732431"
                        z3="0.98554841"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.65282573"
                        y3="0.92894371"
                        z3="-0.84501938"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.27510846"
                        y3="-0.71611184"
                        z3="0.85302535"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.64634946"
                        y3="0.29430192"
                        z3="-0.06351857"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.83403949"
                        y3="-1.54671999"
                        z3="0.15512461"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.32855046"
                        y3="-1.27602309"
                        z3="0.0178307"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.27113213"
                        y3="-1.73041209"
                        z3="-0.43051979"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27857377"
                        y3="-1.32091258"
                        z3="1.32365436"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.13219238"
                        y3="2.05929736"
                        z3="-0.51756167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.271693"
                        y3="-2.35635796"
                        z3="0.47989995"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.19763223"
                        y3="-2.1481839"
                        z3="0.54836526"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.51389795"
                        y3="0.47996761"
                        z3="-0.32966899"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.5243611"
                        y3="1.04782519"
                        z3="-1.3145336"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.63679914"
                        y3="-1.86331971"
                        z3="1.70884332"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.93343557"
                        y3="1.71880747"
                        z3="-1.55067875"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.03691243"
                        y3="-1.2062799"
                        z3="1.46925238"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.69709991"
                        y3="0.58827875"
                        z3="-0.16286207"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.66037072"
                        y3="-0.50217871"
                        z3="0.73417297"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.87675283"
                        y3="-2.20760815"
                        z3="0.21735922"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.57766939"
                        y3="-0.9217724"
                        z3="-0.99926345"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265888</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H14N2O4)]</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="1.59626"
                        y3="0.2182"
                        z3="0.02472"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.09228"
                        y3="3.26448"
                        z3="-0.91954"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.05197"
                        y3="2.1355"
                        z3="-0.71795"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.36635"
                        y3="-2.6829"
                        z3="0.45734"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.04406"
                        y3="-0.41164"
                        z3="-0.08783"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.74023"
                        y3="2.18023"
                        z3="-0.67322"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21838"
                        y3="-0.01763"
                        z3="0.0125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.64368"
                        y3="-0.29665"
                        z3="-0.05122"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.99294"
                        y3="0.95954"
                        z3="-0.33379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.48424"
                        y3="-0.92716"
                        z3="0.30766"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.58637"
                        y3="1.09041"
                        z3="-0.30026"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92258"
                        y3="-0.46247"
                        z3="0.19494"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.39992"
                        y3="-1.26758"
                        z3="0.29635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.79677"
                        y3="-1.39799"
                        z3="0.2629"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.29741"
                        y3="0.55085"
                        z3="-0.72067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91824"
                        y3="-1.08732"
                        z3="0.98555"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.65283"
                        y3="0.92894"
                        z3="-0.84502"/>
                  <atom elementType="C"
                        id="a18"
                        x3="6.27511"
                        y3="-0.71611"
                        z3="0.85303"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.64635"
                        y3="0.2943"
                        z3="-0.06352"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.83404"
                        y3="-1.54672"
                        z3="0.15513"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.32855"
                        y3="-1.27602"
                        z3="0.01783"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.27113"
                        y3="-1.73041"
                        z3="-0.43052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.27857"
                        y3="-1.32091"
                        z3="1.32365"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.13219"
                        y3="2.0593"
                        z3="-0.51756"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.27169"
                        y3="-2.35636"
                        z3="0.4799"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.19763"
                        y3="-2.14818"
                        z3="0.54837"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5139"
                        y3="0.47997"
                        z3="-0.32967"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.52436"
                        y3="1.04783"
                        z3="-1.31453"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.6368"
                        y3="-1.86332"
                        z3="1.70884"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.93344"
                        y3="1.71881"
                        z3="-1.55068"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.03691"
                        y3="-1.20628"
                        z3="1.46925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.6971"
                        y3="0.58828"
                        z3="-0.16286"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.66037"
                        y3="-0.50218"
                        z3="0.73417"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.87675"
                        y3="-2.20761"
                        z3="0.21736"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.57767"
                        y3="-0.92177"
                        z3="-0.99926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C15H14N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.1714999999998</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/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/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-17061.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=000265888-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265888</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 16 14 14 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 2 2 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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">0.000256 0.000051 0.092719 0.028834</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.161929e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1504.7216552594</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">238</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="1.596263"
                                 y3="0.218196"
                                 z3="0.024724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.092281"
                                 y3="3.264479"
                                 z3="-0.919538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.05197"
                                 y3="2.135502"
                                 z3="-0.717945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.366352"
                                 y3="-2.682898"
                                 z3="0.457337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.044059"
                                 y3="-0.411638"
                                 z3="-0.087831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.740227"
                                 y3="2.180234"
                                 z3="-0.673224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.218382"
                                 y3="-0.017631"
                                 z3="0.012503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.643681"
                                 y3="-0.296651"
                                 z3="-0.051215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.992935"
                                 y3="0.959538"
                                 z3="-0.333786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.484236"
                                 y3="-0.927163"
                                 z3="0.307657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.586372"
                                 y3="1.090405"
                                 z3="-0.30026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.922575"
                                 y3="-0.462465"
                                 z3="0.19494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.399915"
                                 y3="-1.26758"
                                 z3="0.296351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.796772"
                                 y3="-1.397992"
                                 z3="0.262903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.297412"
                                 y3="0.550847"
                                 z3="-0.720666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.918235"
                                 y3="-1.087324"
                                 z3="0.985548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.652826"
                                 y3="0.928944"
                                 z3="-0.845019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.275108"
                                 y3="-0.716112"
                                 z3="0.853025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.646349"
                                 y3="0.294302"
                                 z3="-0.063519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.834039"
                                 y3="-1.54672"
                                 z3="0.155125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.32855"
                                 y3="-1.276023"
                                 z3="0.017831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.271132"
                                 y3="-1.730412"
                                 z3="-0.43052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.278574"
                                 y3="-1.320913"
                                 z3="1.323654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.132192"
                                 y3="2.059297"
                                 z3="-0.517562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.271693"
                                 y3="-2.356358"
                                 z3="0.4799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.197632"
                                 y3="-2.148184"
                                 z3="0.548365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.513898"
                                 y3="0.479968"
                                 z3="-0.329669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.524361"
                                 y3="1.047825"
                                 z3="-1.314534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.636799"
                                 y3="-1.86332"
                                 z3="1.708843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.933436"
                                 y3="1.718807"
                                 z3="-1.550679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.036912"
                                 y3="-1.20628"
                                 z3="1.469252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.6971"
                                 y3="0.588279"
                                 z3="-0.162862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.660371"
                                 y3="-0.502179"
                                 z3="0.734173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.876753"
                                 y3="-2.207608"
                                 z3="0.217359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.577669"
                                 y3="-0.921772"
                                 z3="-0.999263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.876149 0.000000 6.010837 2.270597 0.000000 6.645019 6.514482 4.969618 0.000000 5.676495 4.244409 2.623934 2.357902 0.000000 4.810600 1.286892 1.313267 5.250953 2.959808 0.000000 1.397970 4.120693 4.837917 5.321777 4.281788 3.748893 0.000000 4.271763 3.706707 2.888455 2.986703 1.405568 2.555616 2.876337 0.000000 3.682453 2.380279 2.402102 4.418860 2.479461 1.470973 2.442273 1.442681 0.000000 1.476616 6.326166 7.290663 7.073582 6.560550 6.157358 2.459361 5.178983 4.900628 0.000000 2.372817 2.716223 3.643770 5.394443 3.775826 2.442523 1.404704 2.493686 1.413036 3.724081 0.000000 2.429815 7.163146 8.436596 8.585190 7.971813 7.220145 3.735265 6.572960 6.106955 1.515740 4.794500 0.000000 2.503206 4.988191 5.093846 4.214459 3.762980 4.278383 1.423107 2.469411 2.809776 2.904193 2.439427 4.398001 0.000000 3.765831 4.819142 4.305062 2.879502 2.479155 3.817086 2.455390 1.424387 2.439767 4.307054 2.823887 5.795754 1.403330 0.000000 2.821785 6.944892 8.498430 9.322318 8.420629 7.223954 4.183203 7.024613 6.315471 2.555302 4.931451 1.416206 5.138665 6.473365 0.000000 3.696358 8.468464 9.682617 9.435487 9.051597 8.490024 4.917284 7.673501 7.327657 2.531707 6.057764 1.416633 5.365650 6.760921 2.445443 0.000000 4.209195 8.089929 9.780337 10.729653 9.818354 8.487554 5.582520 8.424027 7.662895 3.848864 6.265016 2.451796 6.539351 7.882806 1.412646 2.820627 0.000000 4.842582 9.433996 10.828120 10.828919 10.366442 9.591377 6.154534 8.974319 8.519205 3.835711 7.188427 2.455977 6.720858 8.122096 2.827184 1.412963 2.444749 0.000000 5.051430 9.269216 10.875308 11.419921 10.713719 9.593555 6.435980 9.308815 8.669072 4.353497 7.280253 2.838740 7.226259 8.617233 2.452583 2.448634 1.414426 1.413793 0.000000 6.669387 5.640902 3.864278 1.265292 1.404104 4.354354 5.280664 2.530399 3.819978 7.346037 5.020406 8.823575 4.445146 3.042816 9.410111 9.798341 10.821439 11.161994 11.629122 0.000000 8.064453 6.280191 4.166856 2.454116 2.444836 5.029844 6.666776 3.813423 4.890698 8.824449 6.218824 10.284882 5.935180 4.540038 10.807123 11.289918 12.213098 12.643704 13.069833 1.525021 0.000000 2.111816 6.650372 7.416841 6.764001 6.460514 6.361272 2.709921 5.133705 5.042564 1.111543 4.017375 2.173972 2.806608 4.139949 3.064986 3.070173 4.322018 4.325288 4.834944 7.131632 8.623341 0.000000 2.126411 6.720276 7.496047 6.838169 6.541770 6.436918 2.768041 5.212290 5.117944 1.108867 4.081601 2.171098 2.869233 4.211838 3.429058 2.671458 4.598976 4.069344 4.859077 7.211499 8.705732 1.801353 0.000000 2.582883 2.335808 3.925636 6.431715 4.646815 2.615474 2.171981 3.474989 2.169241 4.055321 1.091903 4.827844 3.435439 3.915712 4.683809 6.137375 5.903504 7.115820 7.019258 5.963492 7.057327 4.488367 4.541772 0.000000 4.668683 5.795207 4.978054 2.120079 2.691753 4.704241 3.447982 2.159364 3.425632 4.969017 3.915244 6.483594 2.173173 1.091377 7.283292 7.318551 8.680243 8.710766 9.319484 2.706771 4.223591 4.675247 4.742257 5.007035 0.000000 2.798236 6.057670 6.165438 4.596102 4.627340 5.372011 2.197006 3.443941 3.903167 2.603342 3.438500 4.103871 1.093635 2.149866 5.069852 4.858050 6.416337 6.251349 6.922867 5.082727 6.605542 2.330698 2.369762 4.352916 2.479030 0.000000 6.126025 3.737068 1.762081 3.262648 1.036434 2.480896 4.770656 2.044110 2.566176 7.166595 3.974790 8.505144 4.513389 3.355689 8.820266 9.651494 10.189673 10.919342 11.164964 2.108312 2.548965 7.136707 7.219025 4.661430 3.705082 5.465953 0.000000 2.489871 6.051136 7.677223 8.906243 7.804858 6.398335 3.718295 6.438038 5.604482 2.759337 4.234228 2.172110 4.832804 6.065046 1.094200 3.433966 2.182874 3.921275 3.446686 8.874368 10.210550 3.173431 3.758050 3.876676 6.957205 4.975137 8.118253 0.000000 4.051398 8.859076 9.867856 9.126593 8.982912 8.743288 5.080014 7.652297 7.489608 2.733723 6.327914 2.182754 5.264839 6.610454 3.441787 1.097512 3.918068 2.175446 3.440188 9.602658 11.110505 3.192322 2.450266 6.564075 7.034248 4.597180 9.663425 4.342015 0.000000 4.852298 8.197535 10.028729 11.379489 10.306752 8.730136 6.174188 8.937416 8.055102 4.727743 6.668308 3.442193 7.241641 8.529926 2.174770 3.916306 1.095711 3.438512 2.179244 11.380332 12.719494 5.154060 5.555151 6.162395 9.383729 7.229042 10.591146 2.511896 5.013720 0.000000 5.806587 10.442039 11.786206 11.542911 11.218016 10.566510 7.073002 9.841399 9.459379 4.706811 8.156004 3.446190 7.529001 8.917735 3.922766 2.176445 3.439582 1.095603 2.180292 11.948318 13.444220 5.157180 4.761945 8.124498 9.431417 6.964981 11.811044 5.016819 2.499930 4.346697 0.000000 6.114929 10.176767 11.863501 12.514476 11.783899 10.570364 7.505272 10.379177 9.698651 5.449028 8.299814 3.934352 8.319660 9.708767 3.445348 3.442177 2.181845 2.180716 1.095614 12.715690 14.150164 5.906699 5.934237 7.974178 10.414455 8.014742 12.212618 4.353077 4.345004 2.512895 2.513978 0.000000 8.318309 6.147351 3.983687 3.177215 2.743898 4.954153 6.933458 4.097911 5.006207 9.164407 6.363948 10.596749 6.322249 4.967814 11.103983 11.596107 12.496271 12.937794 13.354381 2.182167 1.105480 9.090479 8.995696 7.123561 4.771072 7.055215 2.589154 10.503736 11.420540 12.990662 13.735052 14.426737 0.000000 8.815534 7.357136 5.264674 2.566243 3.367908 6.095666 7.428251 4.652181 5.846901 9.448588 7.121356 10.939448 6.545176 5.144294 11.547767 11.872948 12.959821 13.251418 13.755462 2.147866 1.099176 9.183205 9.264455 8.014717 4.614936 7.082374 3.620136 11.005804 11.614859 13.514571 14.005712 14.844485 1.795106 0.000000 8.316324 6.135940 3.975578 3.180121 2.740461 4.945170 6.930184 4.094610 5.000197 9.155664 6.358703 10.577911 6.321617 4.967577 10.977869 11.667163 12.370689 12.987192 13.312742 2.182525 1.105457 8.903856 9.164513 7.117793 4.773614 7.057191 2.583095 10.297073 11.575174 12.798612 13.839484 14.378764 1.785413 1.795270 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H14N2O4</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="-1.7168"
                                 y3="0.190256"
                                 z3="-0.102447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.941701"
                                 y3="3.411238"
                                 z3="-0.234613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.914722"
                                 y3="2.291347"
                                 z3="-0.141631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.281797"
                                 y3="-2.653539"
                                 z3="0.190727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.934524"
                                 y3="-0.326844"
                                 z3="0.030747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="2.601694"
                                 y3="2.309037"
                                 z3="-0.159421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.335213"
                                 y3="-0.018797"
                                 z3="-0.059606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.531904"
                                 y3="-0.240524"
                                 z3="0.001968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.867084"
                                 y3="1.036483"
                                 z3="-0.090743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.59189"
                                 y3="-0.994584"
                                 z3="0.001323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.458088"
                                 y3="1.138817"
                                 z3="-0.121213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.034671"
                                 y3="-0.530066"
                                 z3="0.009855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.297034"
                                 y3="-1.290527"
                                 z3="0.030946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.696318"
                                 y3="-1.392536"
                                 z3="0.061487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.403571"
                                 y3="0.710093"
                                 z3="0.585666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.039126"
                                 y3="-1.374034"
                                 z3="-0.524593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.761689"
                                 y3="1.09635"
                                 z3="0.629114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.398379"
                                 y3="-0.991869"
                                 z3="-0.471233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.763611"
                                 y3="0.245844"
                                 z3="0.106245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.73744"
                                 y3="-1.475232"
                                 z3="0.120397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.230086"
                                 y3="-1.162706"
                                 z3="0.125373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.346495"
                                 y3="-1.533964"
                                 z3="0.941737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.405229"
                                 y3="-1.676382"
                                 z3="-0.853016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.006986"
                                 y3="2.123984"
                                 z3="-0.194729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.181951"
                                 y3="-2.367401"
                                 z3="0.131496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.291518"
                                 y3="-2.211216"
                                 z3="0.075394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.394982"
                                 y3="0.600133"
                                 z3="-0.022994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.624398"
                                 y3="1.370569"
                                 z3="0.97801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.762793"
                                 y3="-2.330514"
                                 z3="-0.986457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.03788"
                                 y3="2.060695"
                                 z3="1.069952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.166991"
                                 y3="-1.652548"
                                 z3="-0.887268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.8164"
                                 y3="0.546999"
                                 z3="0.142465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.530417"
                                 y3="-0.639997"
                                 z3="-0.801267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.788949"
                                 y3="-2.106118"
                                 z3="0.201757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.498699"
                                 y3="-0.514272"
                                 z3="0.979431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C15H14N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.1714999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H14N2O4/c1-11(18)16-14-8-7-13(9-15(14)17(19)20)21-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,17,18,15,16,13,14,11,10,20,12,7,8,9,5,6,4,2,3,1/E:(3,4)(5,6)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:35OO1O1O1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2s3;s1;s5;s6s8;s1;s7s9;s10;s7;s8s13;s12;s12;s15;s16;s17s18;s4s5;s20;s10;s10;s11;s14;s13;s5;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7111632 0.1127674 0.0982885</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= 11935 NPrTT= 61908 LenC2= 9560 LenP2D= 30342.</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= 238 RedAO= T EigKep= 3.43D-04 NBF= 238</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238</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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35.</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">-988.594955108977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.649287591572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054332482594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-986.257012131241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.392275460331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.775244459520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.518232328279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.601098954122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.174145505398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.031144962092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.430046007971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.064655865702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033510903610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.084771433293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020115567590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.086956301201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002184867908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087306723082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000350421881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087358325830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051602748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087363076366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004750536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399050182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035973816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087398675063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000375119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399098696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000423633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087398856299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000242397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399529867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000673568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399555843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399556692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399556807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.087399556783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-989.087399557</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.844766632337e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.317859841951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.839574123901e+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=411477101.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      191800 IEndB=      191800 NGot=   939524096 MDV=   534872836</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   534872836 LenY=   534815751</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=  28441 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523504 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=411295873.</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= 28441 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.08D+03 2.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.18D+02 9.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.01D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.97D-03 4.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 3.34D-07 6.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.37D-11 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.57D-15 1.26D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 108 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 210.86 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">321.161 -11.043 220.506 6.063 9.518 90.905</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">564.237 -50.695 578.705 16.989 19.199 148.104</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">PT2533.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 17:02:28 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.81330 -18.80940 -18.80901 -18.75740 -14.22069 -14.05360 -10.02531 -9.99293 -9.99251 -9.98900 -9.97748 -9.94156 -9.93716 -9.93114 -9.92968 -9.91797 -9.91639 -9.91489 -9.91458 -9.91272 -9.91264 -1.11635 -0.99165 -0.97012 -0.95987 -0.88386 -0.81490 -0.78901 -0.75289 -0.72906 -0.70695 -0.68406 -0.68028 -0.65231 -0.63717 -0.60083 -0.56845 -0.55458 -0.54815 -0.53711 -0.50318 -0.50120 -0.47690 -0.47572 -0.47427 -0.46110 -0.44303 -0.44292 -0.42977 -0.42036 -0.41519 -0.40795 -0.40602 -0.39301 -0.38344 -0.38140 -0.37666 -0.36797 -0.36088 -0.35976 -0.35008 -0.32932 -0.31875 -0.31474 -0.30972 -0.30152 -0.27981 -0.27016 -0.26583 -0.26482 -0.25063 -0.23516 -0.23103 -0.22014 -0.20606</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="163">-0.14708 -0.06909 -0.05467 -0.04912 -0.04734 -0.01963 0.03100 0.04792 0.06527 0.07817 0.08282 0.08397 0.08861 0.09570 0.10516 0.11578 0.12462 0.13037 0.13630 0.14019 0.14505 0.14961 0.15327 0.15888 0.16364 0.16972 0.17123 0.17767 0.18589 0.20159 0.20690 0.21415 0.22502 0.22801 0.23699 0.24027 0.24239 0.24760 0.25502 0.26105 0.26625 0.27459 0.28110 0.28452 0.28853 0.29278 0.31176 0.31427 0.31661 0.32860 0.33251 0.33710 0.34581 0.34858 0.34997 0.35412 0.35862 0.36306 0.36909 0.37266 0.38398 0.38470 0.39171 0.39498 0.39960 0.40079 0.40940 0.41441 0.42445 0.43082 0.45459 0.45849 0.46714 0.47704 0.48711 0.49139 0.49719 0.50375 0.52088 0.52127 0.53925 0.55513 0.58479 0.58711 0.58949 0.59955 0.60636 0.61237 0.62025 0.63915 0.64745 0.65929 0.67463 0.68708 0.70144 0.71585 0.71681 0.72917 0.75719 0.76773 0.80387 0.81055 0.82379 0.84765 0.86578 0.89123 0.90001 0.90353 0.90800 0.91896 0.92385 0.93984 0.95412 0.96331 0.99429 1.00031 1.03188 1.04114 1.04376 1.06308 1.06770 1.08614 1.10619 1.12471 1.14156 1.16030 1.19297 1.19547 1.23755 1.26197 1.27299 1.30413 1.30829 1.35852 1.38455 1.40169 1.46089 1.47318 1.56728 1.66385 1.73427 1.81408 22.24531 22.32343 22.39545 22.50805 22.53097 22.54571 22.55510 22.59143 22.60316 22.63643 22.64898 22.66907 22.69077 22.75548 22.76826 31.33638 31.49177 41.44483 41.52510 41.53716 41.56118</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O O N N 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.272061 -0.190792 -0.261054 -0.254558 -0.434161 0.026590 0.417746 0.345070 0.215837 -0.416223 -0.537610 0.430557 -0.342148 -0.314753 -0.380260 -0.422229 -0.217574 -0.222152 -0.237433 0.216073 -0.786055 0.226111 0.225276 0.308249 0.321773 0.261690 0.360540 0.259094 0.229321 0.229638 0.229334 0.231507 0.245323 0.264306 0.245031</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.272061 -0.190792 -0.261054 -0.254558 -0.073622 0.026590 0.417746 0.345070 0.215837 0.035165 -0.229362 0.430557 -0.080458 0.007020 -0.121167 -0.192909 0.012063 0.007182 -0.005926 0.216073 -0.031395</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">-8.81407166e-01 -1.02153211e+00 1.13803083e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.21160894e+02 -1.10426576e+01 2.20506310e+02 6.06254450e+00 9.51829170e+00 9.09048324e+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">-57.1474 -6.1600 -2.5459 -0.0009 0.0001 0.0007 3.8295 8.2925 23.6596</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">-57.1438 5.3440 23.6283 47.6063 51.1375 71.7709 85.0137 100.1107 121.5810 158.3005 172.1374 199.3454 201.8649 237.6963 275.5848 317.9610 345.7632 372.8609 400.6859 409.3438 429.3466 434.2349 478.4395 504.1676 532.6697 553.1040 587.4157 602.8969 617.2497 653.4022 669.2840 678.0713 701.8534 718.1210 741.2055 752.1418 813.1819 824.3607 845.5930 855.0574 878.9510 881.4995 905.6183 914.7500 934.6671 979.2521 985.4353 987.3478 989.9237 991.2756 997.6360 1012.5817 1028.0541 1035.0990 1054.2580 1087.0519 1147.3381 1163.9012 1173.6326 1187.9567 1204.9060 1207.4546 1227.7861 1232.9073 1253.6433 1303.6472 1316.4126 1342.9057 1353.6481 1364.5397 1380.6468 1390.4535 1432.4169 1441.5855 1448.8175 1464.5686 1469.0148 1486.3072 1495.2903 1511.9156 1574.6215 1596.7762 1618.7127 1628.1990 1633.5874 2940.1071 2992.8297 3004.1391 3077.7514 3115.0598 3130.1080 3138.9188 3143.5407 3159.2613 3164.9650 3170.8037 3188.6151 3193.5852 3281.8640</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">1.0474 3.9658 5.2413 5.7673 11.2475 3.7325 4.0012 7.8991 5.6706 5.2389 5.2788 5.2867 6.4445 3.7985 6.4313 5.2512 6.2778 5.6270 2.8450 6.4661 4.1127 4.7209 3.5015 5.2965 5.7524 3.4970 2.9904 5.5812 6.3116 6.0523 7.5101 5.6552 2.1526 6.1338 1.8998 3.9737 4.9846 3.9465 1.4567 1.2509 1.1117 6.1622 1.4436 1.3500 5.8817 1.3950 2.5805 1.3379 4.4998 2.9951 1.3445 1.7152 2.1518 1.6718 2.5650 1.5693 1.9227 3.4971 1.0539 1.1125 1.3500 1.7938 1.8376 3.9854 2.1148 2.3154 1.3768 5.6333 2.5555 2.4104 1.2477 4.0586 4.8320 2.1528 1.1503 1.0462 1.1702 2.3742 2.7695 2.6097 3.9448 6.1794 6.0666 4.2180 6.9832 1.0576 1.0382 1.1033 1.0979 1.0880 1.0867 1.0988 1.0925 1.0963 1.0896 1.0995 1.0951 1.0919 1.0796</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0020 0.0001 0.0017 0.0077 0.0173 0.0113 0.0170 0.0466 0.0494 0.0773 0.0922 0.1238 0.1547 0.1264 0.2878 0.3128 0.4422 0.4609 0.2691 0.6384 0.4467 0.5245 0.4722 0.7932 0.9617 0.6303 0.6080 1.1953 1.4168 1.5224 1.9820 1.5320 0.6247 1.8637 0.6149 1.3245 1.9420 1.5802 0.6137 0.5389 0.5060 2.8212 0.6976 0.6656 3.0274 0.7881 1.4764 0.7684 2.5980 1.7340 0.7884 1.0361 1.3400 1.0554 1.6797 1.0926 1.4912 2.7912 0.8553 0.9250 1.1548 1.5409 1.6321 3.5693 1.9583 2.3184 1.4058 5.9856 2.7590 2.6444 1.4012 4.6232 5.8414 2.6359 1.4227 1.3221 1.4879 3.0902 3.6484 3.5148 5.7627 9.2829 9.3656 6.5883 10.9797 5.3866 5.4789 5.8664 6.1277 6.2204 6.2729 6.3785 6.3606 6.4471 6.4307 6.5132 6.5602 6.5615 6.8512</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.5780 0.4295 0.0423 0.0986 4.4042 1.7452 0.7049 7.9427 6.2883 0.5716 5.2418 2.5831 2.3602 3.8078 0.5908 0.5588 2.3727 0.5338 1.2279 2.0361 0.6131 2.4078 13.5613 9.1678 4.1896 19.0394 0.4218 6.2057 0.7306 0.3524 7.1497 0.6995 34.4508 2.4696 56.1650 40.1800 4.7281 5.9876 50.5137 0.2663 84.0298 10.6584 21.8465 5.1299 9.8055 1.0391 58.3638 6.8712 37.9456 148.4975 0.2849 7.5873 5.7482 11.3483 4.0482 9.0046 103.9028 147.8897 0.5052 10.9086 8.4387 177.8545 14.3602 289.5448 287.4619 44.3208 15.4876 343.6753 135.7603 3.6282 68.0633 8.5113 2.3878 17.0096 33.9735 19.4586 118.8690 0.0550 133.8375 564.6211 214.2394 1.2909 4.2289 73.9998 4.9381 26.8894 3.6195 27.0290 10.6552 9.6140 0.3877 9.3335 24.2410 33.4000 8.2949 11.0497 17.6537 8.5014 99.2909</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 8 7 7 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 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.52 0.32 0.01 -0.03 -0.49 0.03 -0.47 0.39 0.00 0.01 0.01 0.01 0.01 0.10 0.01 0.00 0.06 0.00 -0.01 -0.07 0.00 0.00 -0.01 0.01 0.00 0.06 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.01 0.04 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 0.11 -0.23 -0.02 -0.11 0.20 0.01 0.10 -0.23 -0.02 -0.12 0.20 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.04 -0.01 -0.01 -0.02 0.01 0.03 -0.02 0.01 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