<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217641</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.07795"
                        y3="2.31309"
                        z3="0.15825"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.21084"
                        y3="-0.94828"
                        z3="1.33796"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.55976"
                        y3="0.18323"
                        z3="-0.52213"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.80873"
                        y3="-0.05813"
                        z3="-0.75063"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.33843"
                        y3="-1.0588"
                        z3="-0.21899"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.81214"
                        y3="-0.75697"
                        z3="-0.22454"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.28221"
                        y3="0.50913"
                        z3="0.16725"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3230"
                        y3="1.57793"
                        z3="0.59455"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.90102"
                        y3="1.41625"
                        z3="0.11629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.72288"
                        y3="-1.75357"
                        z3="-0.60043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.66063"
                        y3="0.76677"
                        z3="0.17818"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.09493"
                        y3="-1.49225"
                        z3="-0.58163"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.56288"
                        y3="-0.23244"
                        z3="-0.19374"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.66237"
                        y3="-0.44485"
                        z3="0.33015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.11417"
                        y3="-0.27835"
                        z3="0.0164"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.93612"
                        y3="-1.40866"
                        z3="-0.07299"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.64658"
                        y3="1.00829"
                        z3="-0.14416"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.29917"
                        y3="-1.24855"
                        z3="-0.33905"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.01105"
                        y3="1.15961"
                        z3="-0.40405"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.83513"
                        y3="0.03294"
                        z3="-0.50472"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.07756"
                        y3="-1.82093"
                        z3="-0.99186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.03388"
                        y3="-1.4871"
                        z3="0.77168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.30124"
                        y3="1.63388"
                        z3="1.71124"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.67923"
                        y3="2.58452"
                        z3="0.26946"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3632"
                        y3="-2.7346"
                        z3="-0.90821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.03101"
                        y3="1.74591"
                        z3="0.47749"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.18098"
                        y3="0.57979"
                        z3="-1.47225"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.79971"
                        y3="-2.26972"
                        z3="-0.87205"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.6327"
                        y3="-0.02875"
                        z3="-0.18248"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.51413"
                        y3="-2.40413"
                        z3="0.07065"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.00331"
                        y3="1.8867"
                        z3="-0.0528"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.94402"
                        y3="-2.12332"
                        z3="-0.4121"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.43269"
                        y3="2.15677"
                        z3="-0.52563"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.89867"
                        y3="0.15479"
                        z3="-0.70931"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C16H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/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-13114.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=000217641.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000217641</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 14 4 5 9 14 27 6 21 22 7 10 8 11 9 23 24 12 25 13 26 13 28 29 15 16 17 18 30 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.218 1.2137 1.4083 1.4969 1.4298 1.4305 1.0326 1.5043 1.1163 1.1214 1.4062 1.4014 1.4983 1.4023 1.5089 1.1183 1.1162 1.3968 1.0893 1.3967 1.0888 1.3988 1.0888 1.0891 1.4946 1.4004 1.4017 1.398 1.0907 1.3972 1.0926 1.3989 1.0892 1.3995 1.0894 1.0899</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="60">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 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 5 3 3 14 3 3 3 6 6 21 5 5 7 6 6 8 7 7 7 9 9 23 1 1 3 6 6 12 7 7 13 10 10 13 11 11 12 2 2 4 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 9 9 14 27 27 6 21 22 21 22 22 7 10 10 8 11 11 9 23 24 23 24 24 3 8 8 12 25 25 13 26 26 13 28 28 12 29 29 4 15 15 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">113.3365 116.8836 120.0622 120.2406 110.9669 118.6771 110.0212 107.7396 110.7631 111.3068 110.2388 106.7019 120.4708 119.6666 119.8529 120.5111 119.7464 119.735 115.8788 109.4462 110.8499 107.6689 107.7631 104.5916 119.2799 123.1609 117.3123 120.1117 120.1109 119.7774 120.096 120.1149 119.789 120.0552 119.9092 120.0354 120.1369 119.8672 119.9958 121.164 125.5846 113.0127 119.5774 119.6867 120.7061 119.4703 120.0769 120.4517 119.4492 120.3167 120.2284 120.0672 119.8692 120.063 120.0814 119.8569 120.0615 120.2226 119.9021 119.875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 27 27 3 3 21 21 22 22 5 5 10 10 5 5 7 7 6 6 6 11 11 11 6 6 8 8 7 7 23 23 24 24 6 6 25 25 7 7 26 26 10 10 28 28 2 2 4 4 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">4 4 4 4 5 5 5 5 5 5 9 9 9 9 14 14 14 14 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">14 27 14 27 6 21 22 6 21 22 1 8 1 8 2 15 2 15 7 10 7 10 7 10 8 11 8 11 12 25 12 25 9 23 24 9 23 24 13 26 13 26 1 3 1 3 1 3 13 28 13 28 12 29 12 29 11 29 11 29 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">70.3775 -144.7136 -75.7618 69.1471 170.2137 48.7062 -67.652 -44.8299 -166.3374 77.3044 -16.4777 169.0484 -160.2419 25.2842 -21.9211 163.3915 -164.1965 21.1161 31.5166 -149.6206 150.8704 -30.2668 -90.928 87.9348 -0.0825 178.9133 -178.9432 0.0527 -178.6383 1.3588 0.2316 -179.7713 -21.4632 100.4767 -144.6662 159.5409 -78.5192 36.3379 -0.2499 179.8085 178.7538 -1.1878 -165.4171 8.8243 71.7031 -114.0554 -40.6109 133.6306 -0.3193 179.8538 179.6835 -0.1434 0.1636 -179.9099 -179.8946 0.0319 0.1215 -179.8049 179.9483 0.0219 -60.2787 117.7532 114.1306 -67.8374 178.6766 -0.9375 0.6652 -178.9489 -178.3978 0.7311 -0.3886 178.7404 -0.4417 179.8672 179.1709 -0.5202 -0.1118 179.7304 -179.2416 0.6006 -0.0523 -179.8301 179.6381 -0.1397 0.3316 -179.8906 -179.5102 0.2676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">194</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9435 LenP2D= 30588.</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= 228 RedAO= T EigKep= 6.03D-04 NBF= 228</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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 23 out of a maximum of 194</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="96">0.00023 0.00188 0.00435 0.00812 0.01019 0.01226 0.01355 0.01428 0.01607 0.01692 0.01748 0.02077 0.02082 0.02085 0.02095 0.02099 0.02102 0.02105 0.02110 0.02112 0.02116 0.02120 0.02122 0.02123 0.02222 0.03052 0.03987 0.05148 0.06244 0.06718 0.06773 0.10049 0.10297 0.10865 0.11615 0.13941 0.15870 0.15978 0.15984 0.15999 0.16000 0.16003 0.16013 0.16039 0.16172 0.21348 0.21836 0.21997 0.22004 0.22115 0.22754 0.23263 0.23603 0.23949 0.24256 0.24621 0.24671 0.26095 0.28425 0.29832 0.30002 0.30890 0.31436 0.31730 0.31919 0.32016 0.32884 0.34396 0.34574 0.34745 0.34833 0.34857 0.34888 0.34907 0.34920 0.34955 0.34971 0.35407 0.35602 0.40441 0.41613 0.41704 0.41857 0.42885 0.43983 0.44757 0.45392 0.45506 0.45775 0.45792 0.46072 0.46673 0.47783 0.51800 0.83660 0.96963</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.82364178D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054176 0.00000039</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000162 0.00000161</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="184">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 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="184">2.40855 2.40137 2.67093 2.80577 2.62558 2.63491 1.94089 2.87284 2.08767 2.08940 2.67719 2.67524 2.87342 2.67563 2.87573 2.09868 2.08398 2.66683 2.07274 2.66731 2.07225 2.67359 2.06977 2.06995 2.84660 2.68087 2.68516 2.66421 2.06894 2.66746 2.07267 2.67382 2.06994 2.67271 2.06978 2.07036 2.05984 2.00438 2.20337 2.13319 1.93774 2.13237 1.95501 1.86954 1.90211 1.92791 1.94987 1.85497 2.10658 2.08577 2.09062 2.08715 2.08468 2.11130 1.99008 1.92080 1.94810 1.87391 1.86718 1.85737 2.10460 2.15770 2.02087 2.10396 2.08733 2.09190 2.10660 2.08334 2.09325 2.09015 2.09466 2.09833 2.09027 2.09503 2.09786 2.13307 2.13990 2.00876 2.04006 2.16079 2.08167 2.10222 2.06115 2.11977 2.09744 2.12045 2.06468 2.09571 2.09208 2.09539 2.09841 2.08920 2.09554 2.09075 2.09752 2.09487 0.94213 -2.61075 -2.37639 0.35393 2.63173 0.51520 -1.48482 -0.31051 -2.42705 1.85612 0.01766 -3.12988 2.96540 -0.18214 -0.21519 2.98291 -2.90021 0.29790 0.40027 -2.76371 2.48280 -0.68118 -1.73946 1.37974 -0.00327 3.12668 -3.12241 0.00754 -3.11511 0.02795 0.00430 -3.13583 -0.49936 1.60730 -2.61769 2.65406 -1.52247 0.53573 -0.01359 3.12844 3.11620 -0.02496 -2.56425 0.58350 1.58630 -1.54914 -0.40166 2.74608 -0.01022 -3.14143 3.12991 -0.00131 0.00772 -3.13973 -3.13431 0.00143 0.00422 -3.13152 3.13541 -0.00033 -0.28376 2.81842 2.80108 -0.37993 3.12288 -0.00888 0.01884 -3.11292 -3.11643 -0.01305 -0.01514 3.08824 -0.00774 3.13724 3.12369 -0.01452 0.00038 3.13240 -3.10421 0.02781 -0.00720 -3.13899 3.13100 -0.00079 0.01086 -3.14052 -3.12111 0.01069</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="184">0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="184">0.00005 0.00001 0.00008 0.00004 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00016 -0.00003 -0.00003 -0.00023 0.00012 0.00009 0.00002 -0.00009 -0.00002 -0.00001 0.00002 0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00003 0.00000 0.00005 0.00001 0.00005 -0.00007 0.00002 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 0.00006 -0.00007 0.00010 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00040 -0.00070 -0.00183 -0.00212 -0.00040 -0.00044 -0.00042 0.00122 0.00118 0.00120 0.00044 0.00047 -0.00113 -0.00110 0.00030 0.00039 0.00072 0.00080 -0.00062 -0.00059 -0.00056 -0.00052 -0.00056 -0.00052 0.00004 0.00004 0.00000 0.00001 -0.00005 -0.00006 -0.00002 -0.00003 0.00017 0.00017 0.00020 0.00016 0.00016 0.00020 0.00001 0.00002 0.00002 0.00002 0.00037 0.00034 0.00041 0.00038 0.00033 0.00030 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00071 0.00074 0.00062 0.00066 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00006 0.00002 0.00010 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 -0.00006 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="184">0.00003 0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00006 0.00001 0.00002 -0.00003 -0.00005 0.00003 -0.00001 0.00006 0.00000 0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00021 0.00013 0.00010 0.00002 0.00007 0.00013 0.00014 0.00020 0.00026 0.00027 -0.00006 -0.00015 -0.00018 -0.00027 -0.00009 -0.00015 0.00000 -0.00006 -0.00002 -0.00008 -0.00011 -0.00017 -0.00008 -0.00014 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00008 -0.00002 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00004 0.00008 0.00018 0.00006 0.00015 0.00003 0.00013 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00020 -0.00021 -0.00013 -0.00015 0.00002 0.00006 0.00004 0.00008 0.00001 -0.00010 -0.00001 -0.00012 -0.00002 -0.00002 -0.00006 -0.00006 -0.00003 -0.00006 0.00007 0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00008 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="184">0.00007 0.00005 0.00011 0.00006 -0.00006 -0.00004 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00021 -0.00001 -0.00009 -0.00022 0.00014 0.00007 -0.00004 -0.00007 -0.00004 0.00004 0.00002 0.00013 -0.00010 -0.00003 -0.00001 0.00002 -0.00002 -0.00008 -0.00003 -0.00002 0.00011 -0.00002 0.00006 -0.00010 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00005 0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00019 -0.00056 -0.00172 -0.00210 -0.00033 -0.00030 -0.00028 0.00142 0.00145 0.00147 0.00039 0.00032 -0.00130 -0.00137 0.00022 0.00024 0.00072 0.00074 -0.00064 -0.00067 -0.00067 -0.00069 -0.00064 -0.00067 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00014 0.00020 0.00023 0.00012 0.00018 0.00022 -0.00001 -0.00003 0.00001 -0.00002 0.00045 0.00052 0.00047 0.00054 0.00036 0.00043 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00051 0.00053 0.00049 0.00051 0.00004 0.00007 0.00002 0.00005 -0.00001 -0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00001 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="184">2.40862 2.40143 2.67104 2.80583 2.62552 2.63486 1.94092 2.87283 2.08768 2.08936 2.67718 2.67526 2.87346 2.67562 2.87568 2.09866 2.08397 2.66682 2.07274 2.66730 2.07226 2.67360 2.06977 2.06995 2.84660 2.68089 2.68514 2.66420 2.06894 2.66745 2.07268 2.67383 2.06994 2.67271 2.06978 2.07036 2.05979 2.00417 2.20336 2.13310 1.93751 2.13251 1.95508 1.86950 1.90205 1.92787 1.94992 1.85499 2.10671 2.08567 2.09059 2.08714 2.08470 2.11129 1.99000 1.92077 1.94807 1.87401 1.86716 1.85742 2.10450 2.15775 2.02092 2.10397 2.08732 2.09190 2.10660 2.08332 2.09327 2.09016 2.09466 2.09832 2.09026 2.09504 2.09787 2.13309 2.13985 2.00879 2.04001 2.16086 2.08165 2.10223 2.06114 2.11977 2.09745 2.12049 2.06463 2.09571 2.09206 2.09541 2.09841 2.08919 2.09554 2.09074 2.09755 2.09485 0.94194 -2.61131 -2.37811 0.35183 2.63140 0.51489 -1.48510 -0.30910 -2.42560 1.85759 0.01805 -3.12956 2.96410 -0.18351 -0.21498 2.98315 -2.89948 0.29864 0.39963 -2.76438 2.48214 -0.68187 -1.74010 1.37908 -0.00328 3.12668 -3.12240 0.00757 -3.11512 0.02797 0.00427 -3.13583 -0.49922 1.60750 -2.61746 2.65418 -1.52228 0.53595 -0.01359 3.12841 3.11620 -0.02498 -2.56379 0.58402 1.58677 -1.54860 -0.40130 2.74651 -0.01019 -3.14142 3.12990 -0.00132 0.00771 -3.13974 -3.13429 0.00144 0.00421 -3.13151 3.13541 -0.00031 -0.28324 2.81895 2.80157 -0.37942 3.12292 -0.00881 0.01886 -3.11287 -3.11644 -0.01309 -0.01513 3.08822 -0.00775 3.13723 3.12363 -0.01457 0.00035 3.13235 -3.10422 0.02779 -0.00721 -3.13897 3.13099 -0.00077 0.01090 -3.14051 -3.12107 0.01071</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">0.000031 0.000005 0.003780 0.000542</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">-3.157906e-08</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 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">9 14 4 5 9 14 27 6 21 22 7 10 8 11 9 23 24 12 25 13 26 13 28 29 15 16 17 18 30 19 31 20 32 20 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2745 1.2708 1.4134 1.4847 1.3894 1.3943 1.0271 1.5202 1.1047 1.1057 1.4167 1.4157 1.5206 1.4159 1.5218 1.1106 1.1028 1.4112 1.0968 1.4115 1.0966 1.4148 1.0953 1.0954 1.5064 1.4187 1.4209 1.4098 1.0948 1.4116 1.0968 1.4149 1.0954 1.4143 1.0953 1.0956</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 5 3 3 14 3 3 3 6 6 21 5 5 7 6 6 8 7 7 7 9 9 23 1 1 3 6 6 12 7 7 13 10 10 13 11 11 12 2 2 4 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">5 9 9 14 27 27 6 21 22 21 22 22 7 10 10 8 11 11 9 23 24 23 24 24 3 8 8 12 25 25 13 26 26 13 28 28 12 29 29 4 15 15 16 17 17 18 30 30 19 31 31 20 32 32 20 33 33 19 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">118.0203 114.8423 126.2439 122.2228 111.0241 122.1757 112.0138 107.1166 108.9831 110.4613 111.7194 106.2819 120.6981 119.5058 119.7838 119.5848 119.4431 120.9687 114.0231 110.0537 111.6177 107.3669 106.9814 106.4192 120.5844 123.627 115.7876 120.548 119.5951 119.8569 120.6991 119.3663 119.9346 119.757 120.0149 120.2254 119.7637 120.0366 120.1988 122.2159 122.6071 115.0937 116.887 123.8042 119.271 120.4483 118.0952 121.454 120.1745 121.493 118.2974 120.0753 119.8676 120.0568 120.2299 119.7021 120.0658 119.7913 120.1793 120.0271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">5 5 9 9 4 4 4 9 9 9 4 4 5 5 3 3 27 27 3 3 21 21 22 22 5 5 10 10 5 5 7 7 6 6 6 11 11 11 6 6 8 8 7 7 23 23 24 24 6 6 25 25 7 7 26 26 10 10 28 28 2 2 4 4 14 14 17 17 14 14 16 16 15 15 30 30 15 15 31 31 16 16 32 32 17 17 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 4 4 4 5 5 5 5 5 5 9 9 9 9 14 14 14 14 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">14 27 14 27 6 21 22 6 21 22 1 8 1 8 2 15 2 15 7 10 7 10 7 10 8 11 8 11 12 25 12 25 9 23 24 9 23 24 13 26 13 26 1 3 1 3 1 3 13 28 13 28 12 29 12 29 11 29 11 29 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">53.98 -149.5847 -136.1569 20.2785 150.787 29.5186 -85.0741 -17.7911 -139.0596 106.3477 1.0118 -179.329 169.9047 -10.4361 -12.3297 170.9083 -166.1696 17.0684 22.9339 -158.3492 142.2542 -39.0288 -99.6636 79.0533 -0.1874 179.1455 -178.9008 0.4321 -178.4824 1.6014 0.2464 -179.6697 -28.6112 92.0917 -149.9824 152.0663 -87.2308 30.6951 -0.7786 179.2463 178.5449 -1.4302 -146.9205 33.4319 90.8884 -88.7592 -23.0134 157.3389 -0.5856 -179.9908 179.3304 -0.0749 0.4421 -179.8931 -179.5829 0.0819 0.2416 -179.4227 179.6455 -0.0188 -16.258 161.4834 160.4899 -21.7687 178.928 -0.5088 1.0794 -178.3574 -178.5582 -0.7476 -0.8675 176.9431 -0.4432 179.7507 178.9743 -0.8317 0.0219 179.473 -177.8579 1.5933 -0.4127 -179.851 179.393 -0.0453 0.6225 -179.9383 -178.8266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.077954"
                                 y3="2.313092"
                                 z3="0.158247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.210835"
                                 y3="-0.94828"
                                 z3="1.337961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.559763"
                                 y3="0.183231"
                                 z3="-0.522128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.808727"
                                 y3="-0.058133"
                                 z3="-0.750628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.338433"
                                 y3="-1.058798"
                                 z3="-0.218993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.812143"
                                 y3="-0.756966"
                                 z3="-0.224536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.282205"
                                 y3="0.509128"
                                 z3="0.167248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.3230"
                                 y3="1.577925"
                                 z3="0.594548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.901022"
                                 y3="1.416246"
                                 z3="0.116285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.722878"
                                 y3="-1.753566"
                                 z3="-0.600432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.66063"
                                 y3="0.76677"
                                 z3="0.178182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.09493"
                                 y3="-1.492247"
                                 z3="-0.581625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.562877"
                                 y3="-0.232444"
                                 z3="-0.193741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.662374"
                                 y3="-0.444849"
                                 z3="0.33015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.114174"
                                 y3="-0.278352"
                                 z3="0.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.936115"
                                 y3="-1.408657"
                                 z3="-0.072985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.646584"
                                 y3="1.008295"
                                 z3="-0.14416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.299172"
                                 y3="-1.248547"
                                 z3="-0.339048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.011051"
                                 y3="1.159609"
                                 z3="-0.404049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.835129"
                                 y3="0.032941"
                                 z3="-0.504724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.077559"
                                 y3="-1.82093"
                                 z3="-0.991858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.03388"
                                 y3="-1.487096"
                                 z3="0.771683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.301235"
                                 y3="1.633875"
                                 z3="1.711238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.679233"
                                 y3="2.584516"
                                 z3="0.269461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3632"
                                 y3="-2.734596"
                                 z3="-0.90821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.031012"
                                 y3="1.745914"
                                 z3="0.477485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.18098"
                                 y3="0.579786"
                                 z3="-1.472251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.79971"
                                 y3="-2.269719"
                                 z3="-0.872047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.632698"
                                 y3="-0.028753"
                                 z3="-0.18248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.514133"
                                 y3="-2.404128"
                                 z3="0.070647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.00331"
                                 y3="1.886702"
                                 z3="-0.052802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.944021"
                                 y3="-2.123325"
                                 z3="-0.4121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.432694"
                                 y3="2.156769"
                                 z3="-0.525627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.898666"
                                 y3="0.154786"
                                 z3="-0.709313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.699899 0.000000 2.287216 2.806290 0.000000 2.689789 2.305701 1.408273 0.000000 3.619497 2.989162 1.496948 2.427810 0.000000 4.128870 4.319994 2.458810 3.725029 1.504312 0.000000 3.677172 4.866417 2.827214 4.230840 2.527019 1.406217 0.000000 2.402303 4.407081 2.510207 3.780727 2.929766 2.522276 1.498328 0.000000 1.218004 3.397560 1.429809 2.418382 2.535662 2.913999 2.548626 1.508939 0.000000 5.513508 5.361658 3.709799 4.840712 2.512723 1.401409 2.429673 3.806109 4.303982 0.000000 4.836572 6.225800 4.200960 5.608656 3.811488 2.429168 1.402339 2.509153 3.815796 2.799591 0.000000 6.340194 6.613878 4.835132 6.077698 3.798769 2.424720 2.802193 4.300341 5.151240 1.396842 2.422619 0.000000 6.057064 6.981526 5.031081 6.398269 4.304582 2.800466 2.425223 3.794158 4.954512 2.421736 1.396712 1.398761 0.000000 3.265659 1.213678 2.461454 1.430505 3.111806 4.519557 5.038400 4.477134 3.174966 5.619578 6.439837 6.898517 7.247333 0.000000 4.114047 2.412059 3.741776 2.439655 4.526612 5.950492 6.446437 5.774329 4.359293 7.021540 7.846402 8.319890 8.679717 1.494618 0.000000 5.478835 3.103203 4.790486 3.473280 5.288154 6.781346 7.472600 6.967194 5.604801 7.684877 8.871279 9.045744 9.572299 2.502267 1.400416 0.000000 3.958046 3.457997 4.303132 3.091683 5.397117 6.696100 6.953723 6.042028 4.573289 7.883212 8.316973 9.102645 9.292796 2.504733 1.401678 2.435272 0.000000 6.468853 4.429110 6.034122 4.663752 6.641402 8.127004 8.774155 8.182790 6.763938 9.039953 10.174806 10.399788 10.910439 3.784185 2.416989 1.397980 2.803991 0.000000 5.248302 4.681820 5.656963 4.388911 6.728412 8.056541 8.338321 7.413534 5.940473 9.209054 9.697151 10.449628 10.667239 3.785099 2.417158 2.803762 1.397215 2.426202 0.000000 6.372062 5.073695 6.396681 5.033238 7.261785 8.687794 9.154457 8.375586 6.904702 9.724005 10.543520 11.036227 11.405336 4.282194 2.787843 2.422985 2.423025 1.398896 1.399507 0.000000 4.405915 3.380284 2.122598 2.593014 1.116343 2.174761 3.410742 3.952217 3.426143 2.674970 4.572044 4.051616 4.824765 3.338942 4.578947 5.113827 5.571412 6.435564 6.804433 7.173520 0.000000 3.966299 2.376918 2.165347 2.784702 1.121441 2.165124 3.066793 3.329799 2.979361 3.030580 4.311087 4.280607 4.797709 2.924212 4.386099 5.041871 5.382610 6.434141 6.702879 7.150036 1.795391 0.000000 2.795728 4.375100 3.181983 4.312255 3.450111 3.118392 2.147385 1.118303 2.133503 4.340466 2.944296 4.778555 4.213122 4.683876 5.987966 7.165542 6.261821 8.383210 7.626853 8.583350 4.554096 3.497058 0.000000 2.617765 5.362366 3.299233 4.493333 3.912808 3.380414 2.163622 1.116158 2.133155 4.545862 2.690440 4.814555 4.057736 5.294364 6.467118 7.734696 6.532344 8.872294 7.850124 8.922122 4.854301 4.420117 1.767858 0.000000 6.116316 5.399815 4.064730 4.959159 2.717168 2.163815 3.418321 4.683816 4.933700 1.089273 3.888848 2.156149 3.407317 5.659759 6.988878 7.465636 7.983112 8.807325 9.249167 9.614121 2.462912 3.131139 5.203154 5.490690 0.000000 4.995637 6.852719 4.840792 6.234212 4.688990 3.417692 2.164304 2.715742 4.158842 3.888378 1.088801 3.407563 2.155766 7.044329 8.405612 9.521749 8.731048 10.786391 10.097717 11.044095 5.523689 5.149366 2.997729 2.505472 4.977622 0.000000 2.692172 3.198932 2.022418 1.032595 3.256233 4.391894 4.755310 4.188773 2.749153 5.500220 6.073162 6.668852 6.911868 2.128442 2.586450 3.674591 2.833134 4.646123 4.018295 4.785003 3.330948 3.769993 4.834411 4.685483 5.652685 6.614391 0.000000 7.402848 7.468472 5.796245 6.969741 4.668597 3.410755 3.891010 5.389135 6.209693 2.157179 3.408922 1.088817 2.160250 7.775482 9.176721 9.806437 10.025351 11.158497 11.351294 11.866198 4.744942 5.101714 5.843863 5.882518 2.480726 4.305513 7.563726 0.000000 6.968859 8.042281 6.086118 7.463140 5.393660 3.889563 3.411368 4.664620 5.918563 3.408330 2.156846 2.160061 1.089098 8.321307 9.752096 10.659077 10.331533 11.995080 11.706331 12.472143 5.892925 5.863783 5.011195 4.760600 4.305565 2.479999 7.942757 2.488232 0.000000 5.929834 3.005122 4.862349 3.673882 5.043927 6.543855 7.395039 7.085432 5.838744 7.297116 8.768860 8.681760 9.336928 2.708344 2.163755 1.090716 3.421742 2.165544 3.894396 3.414290 4.748965 4.692209 7.267428 7.955116 6.954501 9.508305 4.089973 9.362393 10.424234 0.000000 3.117778 3.631021 3.977131 3.014223 5.249221 6.390459 6.438465 5.374382 3.936207 7.667663 7.748779 8.790816 8.825543 2.716780 2.168995 3.424898 1.092587 3.896499 2.164038 3.414654 5.593018 5.325523 5.595887 5.734291 7.913316 8.053034 2.654007 9.769348 9.825397 4.322893 0.000000 7.501418 5.181360 6.901559 5.545346 7.362380 8.864114 9.611904 9.113519 7.724142 9.675801 11.007257 11.058275 11.663268 4.658403 3.405227 2.158109 3.893206 1.089221 3.412939 2.161000 7.051961 7.106140 9.306415 9.848289 9.340457 11.671063 5.578287 11.753646 12.752012 2.493241 4.985699 0.000000 5.555120 5.562228 6.309073 5.132006 7.502137 8.749734 8.896306 7.857521 6.409086 9.955944 10.212866 11.142231 11.257045 4.660052 3.405751 3.893186 2.157475 3.413036 1.089446 2.161721 7.643484 7.535074 8.067877 8.162015 10.071721 10.519704 4.632499 12.078108 12.266537 4.983794 2.489660 4.312024 0.000000 7.354194 6.144876 7.460832 6.093800 8.340444 9.765557 10.224679 9.421491 7.944056 10.792167 11.609457 12.106831 12.478214 5.372039 3.877712 3.409689 3.409386 2.159820 2.160080 1.089869 8.222132 8.234951 9.627302 9.929639 10.662738 12.093692 5.783998 12.928784 13.542860 4.314098 4.313275 2.487865 2.488122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1367350 0.1511331 0.1383808</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.00837 -9.94193 -9.92426 -9.92113 -9.92032 -9.91989 -9.91639 -9.91550 -9.91463 -9.91402 -9.91364 -9.90826 -9.90771 -9.90740 -9.90710 -1.00163 -0.98239 -0.91842 -0.81043 -0.79751 -0.77165 -0.72358 -0.70864 -0.69237 -0.69040 -0.66122 -0.62339 -0.59487 -0.56264 -0.55835 -0.55050 -0.54078 -0.51164 -0.49303 -0.47456 -0.45473 -0.44416 -0.43170 -0.42733 -0.42244 -0.41061 -0.40167 -0.39860 -0.38829 -0.38653 -0.37655 -0.37255 -0.36636 -0.36447 -0.35885 -0.34167 -0.33827 -0.32401 -0.31409 -0.31179 -0.31032 -0.30689 -0.25496 -0.24739 -0.23976 -0.23238 -0.23102 -0.22715 -0.21502 -0.20391</array>
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                        <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>
                     </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="228">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="228">1.13243 0.85925 0.96935 0.83846 1.18351 1.15550 1.07609 0.31584 0.31191 0.37794 1.13244 0.85923 0.97194 0.84238 1.28720 1.02958 1.09568 0.38661 0.33794 0.25610 1.15935 0.83088 0.83442 0.72668 0.87337 0.96826 1.17735 0.10875 0.08174 0.37533 1.15933 0.83097 0.83815 0.74944 0.85657 1.15766 1.03553 0.08669 0.41660 0.22983 1.17428 0.81412 0.72845 0.70602 0.86627 0.81430 0.96868 0.08011 0.10800 0.23943 1.17432 0.81381 0.75334 0.40827 0.90337 0.91373 0.79719 -0.10256 -0.15175 0.15839 1.17432 0.81386 0.75274 0.39212 0.92391 0.89565 0.79284 -0.09266 -0.11711 0.17191 1.17417 0.81412 0.72117 0.70586 0.86886 0.92348 0.92826 0.10170 0.18979 0.22509 1.17453 0.81395 0.79591 0.23411 0.91137 0.83776 0.74509 0.08263 0.05266 0.15651 1.17435 0.81401 0.75233 0.53702 0.92725 0.92175 0.78442 0.07806 0.19137 0.24215 1.17435 0.81401 0.75230 0.53322 0.92241 0.92672 0.78475 0.04002 0.19983 0.23533 1.17438 0.81413 0.75537 0.51392 0.92966 0.91641 0.77744 0.04794 0.08220 0.22774 1.17438 0.81413 0.75517 0.51617 0.94421 0.90461 0.77407 0.15277 -0.00396 0.21282 1.17451 0.81384 0.79734 0.26601 0.92148 0.76502 0.81863 0.08254 0.14731 0.06886 1.17429 0.81386 0.75430 0.42746 0.89874 0.93392 0.80006 -0.10375 -0.21733 0.21436 1.17437 0.81399 0.75411 0.54869 0.91980 0.94226 0.76162 0.07491 0.18914 0.22416 1.17436 0.81401 0.75284 0.55320 0.93203 0.93519 0.76013 0.10834 0.14371 0.23253 1.17439 0.81413 0.75706 0.50461 0.92240 0.93755 0.76106 0.04390 0.07244 0.23218 1.17439 0.81412 0.75686 0.50449 0.91832 0.94315 0.75908 -0.00594 0.12166 0.23121 1.17440 0.81414 0.75788 0.51568 0.94041 0.91852 0.75712 0.15069 -0.03276 0.23270 0.50785 0.25664 0.50006 0.22490 0.49917 0.23745 0.50159 0.24155 0.51946 0.23739 0.51960 0.23804 0.48745 0.17629 0.51905 0.24702 0.51909 0.24716 0.51607 0.22953 0.51357 0.20654 0.51834 0.24555 0.51807 0.24429 0.51822 0.24554</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4714 -1.0106 -2.0988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3766</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.3193 -111.0124 -121.8592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0458 6.6454 3.4494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7443 -3.9487 -14.7956 1.0458 6.6454 3.4494</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-38.9170 -15.0354 30.7817 2.2921 10.2648 -10.3448 7.4558 13.3651 0.8519 13.7423</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7608.8839 -1077.5007 -317.6037 74.8622 60.7959 62.0287 -42.0534 -23.9021 -50.4401 -1452.9586 -1680.3786 -238.7304 34.3941 -15.7143 12.1853</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.327967"
                                 y3="2.611408"
                                 z3="0.275683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.369094"
                                 y3="-1.626841"
                                 z3="0.984873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.546257"
                                 y3="0.309025"
                                 z3="0.184421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.804103"
                                 y3="0.283073"
                                 z3="-0.23216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.324687"
                                 y3="-0.952884"
                                 z3="0.106276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.806005"
                                 y3="-0.695628"
                                 z3="-0.118772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.387248"
                                 y3="0.545494"
                                 z3="0.240162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.51805"
                                 y3="1.632251"
                                 z3="0.852966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.060585"
                                 y3="1.578298"
                                 z3="0.418601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.615793"
                                 y3="-1.718716"
                                 z3="-0.668021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.773259"
                                 y3="0.750019"
                                 z3="0.035564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.999422"
                                 y3="-1.514828"
                                 z3="-0.856587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.580567"
                                 y3="-0.27359"
                                 z3="-0.505498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.724816"
                                 y3="-0.626551"
                                 z3="0.286525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.158031"
                                 y3="-0.378522"
                                 z3="-0.105241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.056069"
                                 y3="-1.469275"
                                 z3="0.022698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.651656"
                                 y3="0.880248"
                                 z3="-0.542112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.419333"
                                 y3="-1.314128"
                                 z3="-0.301476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.01784"
                                 y3="1.034407"
                                 z3="-0.861912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.903714"
                                 y3="-0.062342"
                                 z3="-0.749164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.904196"
                                 y3="-1.543202"
                                 z3="-0.727499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.146687"
                                 y3="-1.542711"
                                 z3="1.024377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.536871"
                                 y3="1.555482"
                                 z3="1.960723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.891273"
                                 y3="2.639641"
                                 z3="0.603927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.161577"
                                 y3="-2.676481"
                                 z3="-0.949873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.219503"
                                 y3="1.715539"
                                 z3="0.302292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.089613"
                                 y3="1.192976"
                                 z3="-0.613534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.617721"
                                 y3="-2.312333"
                                 z3="-1.282401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.652021"
                                 y3="-0.104209"
                                 z3="-0.65758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.660395"
                                 y3="-2.422915"
                                 z3="0.386944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.000073"
                                 y3="1.760178"
                                 z3="-0.606549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.103562"
                                 y3="-2.163811"
                                 z3="-0.203048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.391735"
                                 y3="2.010349"
                                 z3="-1.189594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.963257"
                                 y3="0.060777"
                                 z3="-0.999214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.620143 0.000000 2.314508 2.838462 0.000000 2.638301 2.334129 1.413395 0.000000 3.704906 2.912491 1.484747 2.484728 0.000000 4.151236 4.417764 2.491529 3.742138 1.520241 0.000000 3.691675 5.281706 2.851360 4.226035 2.552884 1.416707 0.000000 2.467482 5.074344 2.466951 3.746263 2.943567 2.538939 1.520550 0.000000 1.274548 4.061639 1.389398 2.361813 2.564016 2.916505 2.551839 1.521772 0.000000 5.518184 5.252580 3.776301 4.871614 2.536771 1.415676 2.450240 3.840237 4.310468 0.000000 4.825251 6.654258 4.252550 5.603274 3.846756 2.446181 1.415881 2.555864 3.823180 2.815921 0.000000 6.334852 6.630348 4.923497 6.107640 3.840126 2.454900 2.836704 4.357049 5.167975 1.411225 2.444711 0.000000 6.043448 7.235349 5.114656 6.414717 4.352956 2.832996 2.457144 3.854434 4.971286 2.444409 1.411478 1.414802 0.000000 3.833851 1.270751 2.458352 1.394332 3.072206 4.549437 5.244905 4.839933 3.554892 5.534084 6.647022 6.878308 7.356663 0.000000 4.608359 2.438636 3.778673 2.448426 4.524311 5.972476 6.619198 6.097480 4.679773 6.928025 8.012414 8.270414 8.748389 1.506355 0.000000 5.994644 2.858399 4.936589 3.702831 5.406124 6.906997 7.714243 7.316273 5.968634 7.706931 9.103980 9.098194 9.724886 2.492896 1.418655 0.000000 4.416232 3.718504 4.298444 2.925961 5.342730 6.660630 7.090147 6.370010 4.859574 7.719216 8.445701 8.982006 9.304119 2.582595 1.420924 2.450066 0.000000 6.983868 4.261094 6.201531 4.884281 6.765986 8.250583 9.017063 8.544937 7.132600 9.051605 10.404962 10.435463 11.050889 3.803678 2.455067 1.409840 2.828051 0.000000 5.688472 4.879160 5.707904 4.326276 6.716722 8.047225 8.491119 7.751636 6.235606 9.064045 9.836257 10.336545 10.684761 3.862861 2.455160 2.824175 1.411558 2.447632 0.000000 6.858069 5.100718 6.527758 5.137377 7.333118 8.755436 9.363237 8.738683 7.249610 9.662877 10.736549 10.999983 11.488808 4.342139 2.837848 2.447249 2.450125 1.414927 1.414335 0.000000 4.312679 2.847290 2.095343 2.549299 1.104748 2.169287 3.385936 3.896908 3.328928 2.717923 4.561882 4.097358 4.850736 2.963139 4.271460 5.017219 5.163648 6.342002 6.460081 6.967141 0.000000 4.299716 2.517497 2.120135 2.952619 1.105663 2.185790 3.161599 3.462716 3.180421 2.998612 4.402997 4.287467 4.859061 3.103112 4.600215 5.298814 5.598993 6.702445 6.942696 7.419239 1.768579 0.000000 2.972136 5.131863 2.944731 4.194027 3.346679 3.076398 2.168766 1.110573 2.134965 4.335290 3.058830 4.840268 4.323405 5.072098 6.359283 7.508125 6.709544 8.755192 8.081611 9.011343 4.415201 3.522521 0.000000 2.584391 6.041417 3.332696 4.461867 3.950707 3.413735 2.182606 1.102792 2.124197 4.597614 2.726826 4.882316 4.117043 5.663659 6.797522 8.092378 6.871593 9.247606 8.202410 9.299644 4.818438 4.551091 1.772540 0.000000 6.123162 5.037059 4.127926 5.000069 2.731374 2.177370 3.442126 4.714820 4.938627 1.096844 3.912737 2.176193 3.438440 5.441298 6.777275 7.382252 7.696541 8.712545 8.982277 9.436817 2.535654 3.040210 5.174102 5.545135 0.000000 4.972968 7.419368 4.881742 6.214614 4.725304 3.437440 2.174862 2.758265 4.162807 3.912480 1.096589 3.438998 2.177045 7.328656 8.644897 9.811088 8.950318 11.078278 10.325817 11.313372 5.504701 5.265494 3.157931 2.523015 5.009273 0.000000 2.193670 3.253365 2.023406 1.027076 3.309333 4.357460 4.603293 3.919033 2.416015 5.533694 5.915302 6.668405 6.830358 2.127032 2.646946 4.036364 2.582047 5.012926 3.939264 4.976926 3.387467 3.894583 4.462016 4.407097 5.758337 6.396620 0.000000 7.392723 7.377399 5.894306 7.005638 4.712396 3.445796 3.931970 5.452292 6.228797 2.176593 3.439208 1.095275 2.182071 7.695209 9.063065 9.797767 9.831681 11.125430 11.157627 11.751182 4.807993 5.089566 5.913500 5.959346 2.505159 4.346675 7.597559 0.000000 6.945446 8.327925 6.177385 7.478286 5.448323 3.928349 3.447724 4.731464 5.937436 3.438811 2.177132 2.181864 1.095369 8.446039 9.829417 10.816163 10.351244 12.137063 11.727056 12.556139 5.925629 5.933546 5.152140 4.823208 4.345713 2.506980 7.849683 2.517139 0.000000 6.423693 2.498262 5.020003 3.982972 5.204883 6.712198 7.648677 7.405048 6.188567 7.385917 9.017621 8.795648 9.529503 2.642627 2.161980 1.094834 3.431342 2.190250 3.918594 3.448989 4.780311 4.928399 7.530639 8.282567 6.956341 9.797273 4.548027 9.427745 10.621363 0.000000 3.546657 4.082231 3.912535 2.672880 5.154839 6.322931 6.556694 5.709311 4.192011 7.475036 7.864949 8.647549 8.818946 2.849620 2.202339 3.455495 1.096808 3.923932 2.159476 3.431188 5.115688 5.546586 6.106597 6.078377 7.600510 8.269789 1.992893 9.555548 9.830639 4.349864 0.000000 8.024741 4.910670 7.105290 5.837153 7.532656 9.030119 9.879891 9.479317 8.106468 9.740646 11.262885 11.141120 11.839902 4.666505 3.445719 2.173838 3.923405 1.095363 3.441147 2.180448 7.054706 7.379597 9.652571 10.228950 9.309317 11.979838 6.047827 11.771811 12.928784 2.526715 5.019178 0.000000 5.934922 5.842868 6.327888 4.994650 7.454553 8.698961 9.014463 8.178002 6.663738 9.762865 10.315839 10.977883 11.228347 4.751681 3.445572 3.919368 2.173531 3.441172 1.095279 2.179943 7.244309 7.763819 8.543664 8.498291 9.756177 10.719655 4.416809 11.828031 12.239545 5.013666 2.474384 4.347826 0.000000 7.828987 6.170844 7.606275 6.210714 8.422567 9.837978 10.435706 9.787507 8.288251 10.732781 11.802187 12.066837 12.557989 5.437537 3.933436 3.440510 3.441973 2.181949 2.179783 1.095589 8.033890 8.511010 10.062196 10.311759 10.488436 12.363325 5.994190 12.805970 13.620563 4.358791 4.330009 2.514309 2.511326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9942455 0.1475571 0.1335936</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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 11026 NPrTT= 57078 LenC2= 9366 LenP2D= 30270.</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= 228 RedAO= T EigKep= 6.61D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34.</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">-876.536614417402</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.379342383957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157272033445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.796062743030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.416720359073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.867808883357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071746140327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.900683834281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032874950924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904349774721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003665940440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904583640426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000233865705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904608858643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025218218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904613653014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004794371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631623361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017970347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631653052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631880561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631925239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631962655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631963067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631963125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.904631963156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-876.904631963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.734105073177e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.882375081080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.712648576414e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.85468950e-01 -3.97593537e-01 -8.25719580e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044406685 0.052172987 0.006128891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022659805 -0.028114223 0.059815560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016159919 -0.015711559 0.020051132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010675991 0.017626719 -0.006652117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004844870 -0.004581805 -0.002783175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004283491 -0.003531803 -0.002057253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958121 0.001960597 -0.000392538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005183938 0.008995013 0.008328184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023851659 -0.044386726 -0.014157793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526133 -0.004766554 -0.001264673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002008096 0.002536467 0.000500423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006616296 -0.008803795 -0.002572909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011439462 0.002962740 0.000849613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010370835 0.024468281 -0.059742498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009773141 -0.000656113 0.000836715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000707477 -0.008751678 0.002464708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005646575 0.008995218 -0.001975633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004861297 -0.009191450 -0.000296016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004898402 0.009358894 -0.001012408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011146182 0.002258317 -0.002315046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001984364 0.006364854 0.004484545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001035143 0.004909306 -0.006686494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002906562 -0.000218981 -0.004341542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004061913 -0.005276950 0.001366118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257955 -0.004028356 -0.001522200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000973200 0.005046594 0.001346881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299444 -0.007126148 0.003616455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003121548 -0.003116725 -0.001401414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004457368 0.000691744 -0.000145777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001727110 -0.002478740 0.000585432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002365918 0.001613419 0.000432638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002561242 -0.003344730 -0.000500905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659767 0.003678477 -0.000234246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003921839 0.000446706 -0.000752655</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059815560</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013889234</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921828102654</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921939318409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111215755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921923256110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016062299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921941056158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017800048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964590661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023534504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964592337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964862087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964896258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964948887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964949977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964950043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921964950069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-876.921964950</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.726103225163e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.839994125859e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.691759873939e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=346956357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177306 IEndB=      177306 NGot=   939524096 MDV=   598572120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598572120 LenY=   598519695</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=  26106 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="228">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="228">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="228">-18.745661 -18.742342 -14.081612 -14.067802 -10.014284 -10.012505 -9.953858 -9.931743 -9.930736 -9.930124 -9.925174 -9.924126 -9.920965 -9.920117 -9.917956 -9.917219 -9.916200 -9.916121 -9.916002 -9.915763 -0.989557 -0.950900 -0.908872 -0.816325 -0.792150 -0.779491 -0.723868 -0.712274 -0.694316 -0.687791 -0.667324 -0.636772 -0.598761 -0.569354 -0.557507 -0.554241 -0.544103 -0.523385 -0.488728 -0.473292 -0.460342 -0.447096 -0.441587 -0.426862 -0.414662 -0.414290 -0.402335 -0.397726 -0.395945 -0.386304 -0.383054 -0.374724 -0.368071 -0.361225 -0.358032 -0.345244 -0.327981 -0.324038 -0.319755 -0.313926 -0.311191 -0.310004 -0.269763 -0.240899 -0.237880 -0.235664 -0.231285 -0.217077 -0.215159 -0.199638 -0.081540 -0.051096 -0.049709 -0.045799 -0.032954 0.004142 0.041952 0.069053 0.079287 0.082619 0.095420 0.097007 0.101580 0.110153 0.115585 0.123115 0.125001 0.131892 0.133587 0.140800 0.149917 0.156738 0.165114 0.172373 0.175009 0.186219 0.191540 0.197122 0.206685 0.211897 0.218335 0.226024 0.231910 0.241281 0.246905 0.250516 0.260751 0.267614 0.269101 0.277461 0.280094 0.289565 0.294548 0.303862 0.310735 0.312943 0.325815 0.329257 0.338702 0.347153 0.350713 0.356441 0.361998 0.364086 0.372355 0.374482 0.376637 0.380475 0.388230 0.389845 0.392643 0.400991 0.405417 0.409373 0.412854 0.413856 0.420005 0.423026 0.432452 0.439021 0.453862 0.459750 0.464490 0.479824 0.490133 0.491777 0.507793 0.522711 0.526016 0.535754 0.545201 0.582993 0.587050 0.602958 0.603787 0.613148 0.618678 0.627014 0.642595 0.654044 0.667738 0.699199 0.702583 0.705029 0.711333 0.718942 0.742104 0.765766 0.778522 0.797121 0.808528 0.846772 0.865681 0.890656 0.895331 0.898770 0.910428 0.921632 0.930658 0.945647 0.951687 0.964030 0.974526 0.982747 1.018866 1.026427 1.041753 1.045460 1.078119 1.091487 1.123498 1.140840 1.149374 1.153562 1.185892 1.214460 1.230335 1.261558 1.283835 1.302432 1.313973 1.354561 1.412672 1.454869 1.466590 1.483162 1.673176 1.712436 22.260589 22.311879 22.450163 22.487648 22.526666 22.542802 22.569509 22.580167 22.615168 22.640610 22.653813 22.667404 22.680026 22.689102 22.763475 22.778956 31.433107 31.488265 41.547109 41.560737</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6583.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T09:30:38.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
                        </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="228">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="228">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="228">1.13252 0.85920 0.97126 0.86372 1.19906 1.11642 1.06102 0.37500 0.31683 0.39893 1.13251 0.85920 0.97083 0.86878 1.29479 1.05229 1.03176 0.43648 0.29832 0.33680 1.15921 0.83106 0.82704 0.68767 0.87820 0.99556 1.18190 0.09903 0.04857 0.38758 1.15920 0.83107 0.82887 0.74471 0.87064 1.07239 1.14023 0.10214 0.23055 0.39169 1.17427 0.81413 0.73292 0.68306 0.86561 0.80683 0.98417 0.08016 0.09279 0.23366 1.17435 0.81386 0.75024 0.43693 0.88626 0.90689 0.80416 -0.08745 -0.13251 0.15415 1.17437 0.81389 0.75091 0.42950 0.91251 0.88309 0.79462 -0.07272 -0.10400 0.14664 1.17418 0.81412 0.72069 0.71671 0.85981 0.92906 0.92491 0.10908 0.18448 0.21258 1.17452 0.81410 0.79035 0.23479 0.90562 0.82496 0.75704 0.08380 0.05123 0.16736 1.17438 0.81405 0.75127 0.55048 0.91648 0.91098 0.78890 0.06977 0.18160 0.22347 1.17439 0.81404 0.75246 0.54732 0.90822 0.91804 0.78796 0.06810 0.19210 0.22619 1.17441 0.81416 0.75515 0.52806 0.91421 0.90736 0.78348 0.03971 0.09472 0.22808 1.17442 0.81416 0.75553 0.52746 0.93378 0.89232 0.77805 0.15252 0.00176 0.20542 1.17453 0.81400 0.79211 0.24951 0.89882 0.82156 0.77175 0.05224 0.08602 0.13754 1.17436 0.81391 0.75356 0.46885 0.88742 0.91623 0.80130 -0.06301 -0.22303 0.18735 1.17440 0.81401 0.75540 0.56568 0.91294 0.93354 0.75819 0.05134 0.18415 0.21019 1.17438 0.81405 0.75157 0.56376 0.92359 0.91603 0.77150 0.10376 0.09389 0.22173 1.17442 0.81415 0.75647 0.52386 0.91978 0.91801 0.76760 0.04844 0.08210 0.21413 1.17441 0.81414 0.75570 0.52517 0.90713 0.92686 0.77099 0.00612 0.12822 0.23325 1.17444 0.81416 0.75910 0.52476 0.93426 0.90067 0.76054 0.14912 -0.01106 0.21860 0.50943 0.24554 0.50625 0.20355 0.50321 0.23699 0.50652 0.23557 0.51557 0.24525 0.51569 0.24498 0.48062 0.17679 0.51559 0.25213 0.51559 0.25209 0.50988 0.21632 0.51711 0.25997 0.51524 0.25163 0.51526 0.25172 0.51526 0.25097</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.293974 -0.281757 -0.095831 -0.371469 -0.467616 0.293115 0.271184 -0.645615 0.196233 -0.381376 -0.388815 -0.239324 -0.235418 0.201923 0.283075 -0.359843 -0.334259 -0.218956 -0.241994 -0.224586 0.245026 0.290197 0.259797 0.257917 0.239185 0.239336 0.342595 0.232275 0.232320 0.273807 0.222922 0.233130 0.233019 0.233777</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">3.38307173e-01 -2.71976853e-01 -6.73542667e-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">0.8599 -0.6913 -1.7120</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0367</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.2237 -118.0790 -120.1421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3408 5.3719 3.1067</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.5912 -10.2641 -12.3272 -1.3408 5.3719 3.1067</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.7874 -16.2322 38.2693 3.7922 11.4031 -24.8394 9.0836 12.9605 -5.1062 22.2610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7671.0223 -1272.5629 -352.5080 33.8189 -38.5653 -59.2502 -46.6228 -90.4874 -48.1005 -1517.5644 -1679.3970 -261.3578 10.0726 -30.2375 -37.2364</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">-876.921965</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.362E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.035E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.7960326,-7.6310794,-9.1649532,-0.9968439,3.9938668,2.309774</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3383072 -0.2719769 -0.6735427</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.32796712"
                        y3="2.61140842"
                        z3="0.27568285">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000016041 0.000009145 -0.000008351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006801 -0.000025800 0.000016384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010794 0.000007894 0.000039886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027941 0.000010337 -0.000029084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000016668 -0.000022997 -0.000006015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016994 0.000017787 0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016119 -0.000011767 -0.000007068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013757 0.000003332 0.000016119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000017497 -0.000017875 0.000004416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000008987 -0.000002527 -0.000001831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001081 -0.000001456 0.000002963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008014 -0.000002511 -0.000004740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002972 0.000004369 0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007192 0.000028192 -0.000014958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001734 0.000017068 -0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008942 -0.000006123 -0.000004991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002135 -0.000018087 0.000002270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004039 0.000000674 -0.000000815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001021 0.000004295 0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002489 -0.000000806 -0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000096 0.000004045 -0.000005641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002975 0.000004426 -0.000007832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004667 -0.000007978 0.000000224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000976 -0.000002773 0.000003201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001892 0.000000719 -0.000007084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001590 0.000001228 0.000003262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003797 -0.000007463 0.000011638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001300 0.000002121 -0.000005046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000491 0.000001031 -0.000000438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000005 -0.000002291 -0.000000890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001332 0.000008479 0.000009906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001853 -0.000002394 -0.000004065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000841 0.000003056 0.000006171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000173 0.000004653 0.000000051</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.36909372"
                        y3="-1.62684081"
                        z3="0.98487314"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.54625659"
                        y3="0.30902511"
                        z3="0.18442148"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.80410311"
                        y3="0.28307313"
                        z3="-0.23216034"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32468659"
                        y3="-0.952884"
                        z3="0.10627641"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.80600528"
                        y3="-0.69562833"
                        z3="-0.11877165"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38724757"
                        y3="0.54549382"
                        z3="0.24016174"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.51805042"
                        y3="1.63225101"
                        z3="0.85296557"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.060585"
                        y3="1.57829766"
                        z3="0.41860143"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.61579345"
                        y3="-1.71871588"
                        z3="-0.66802061"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.77325866"
                        y3="0.75001924"
                        z3="0.03556362"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.99942206"
                        y3="-1.51482765"
                        z3="-0.85658708"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.58056679"
                        y3="-0.27358966"
                        z3="-0.50549786"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7248157"
                        y3="-0.62655073"
                        z3="0.28652477"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.15803077"
                        y3="-0.3785222"
                        z3="-0.10524142"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0560688"
                        y3="-1.46927542"
                        z3="0.02269801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.65165613"
                        y3="0.88024819"
                        z3="-0.54211213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.41933308"
                        y3="-1.31412792"
                        z3="-0.30147616"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.01784001"
                        y3="1.03440703"
                        z3="-0.86191181"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90371426"
                        y3="-0.06234205"
                        z3="-0.74916381"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.90419599"
                        y3="-1.5432016"
                        z3="-0.72749864"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.14668734"
                        y3="-1.54271144"
                        z3="1.02437749"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.53687054"
                        y3="1.55548166"
                        z3="1.96072261"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.89127308"
                        y3="2.63964136"
                        z3="0.60392717"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.16157706"
                        y3="-2.67648112"
                        z3="-0.94987311"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.21950288"
                        y3="1.71553932"
                        z3="0.30229194"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.08961304"
                        y3="1.19297637"
                        z3="-0.61353361"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.61772091"
                        y3="-2.31233327"
                        z3="-1.28240116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.65202097"
                        y3="-0.10420891"
                        z3="-0.6575803"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.660395"
                        y3="-2.42291526"
                        z3="0.38694394"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.0000732"
                        y3="1.76017754"
                        z3="-0.60654865"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.10356217"
                        y3="-2.16381118"
                        z3="-0.20304769"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.39173516"
                        y3="2.01034947"
                        z3="-1.18959435"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.96325715"
                        y3="0.06077709"
                        z3="-0.9992138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217641</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14N2O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.32797"
                        y3="2.61141"
                        z3="0.27568"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.36909"
                        y3="-1.62684"
                        z3="0.98487"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.54626"
                        y3="0.30903"
                        z3="0.18442"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.8041"
                        y3="0.28307"
                        z3="-0.23216"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.32469"
                        y3="-0.95288"
                        z3="0.10628"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.80601"
                        y3="-0.69563"
                        z3="-0.11877"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38725"
                        y3="0.54549"
                        z3="0.24016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.51805"
                        y3="1.63225"
                        z3="0.85297"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06059"
                        y3="1.5783"
                        z3="0.4186"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.61579"
                        y3="-1.71872"
                        z3="-0.66802"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.77326"
                        y3="0.75002"
                        z3="0.03556"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.99942"
                        y3="-1.51483"
                        z3="-0.85659"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.58057"
                        y3="-0.27359"
                        z3="-0.5055"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.72482"
                        y3="-0.62655"
                        z3="0.28653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.15803"
                        y3="-0.37852"
                        z3="-0.10524"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.05607"
                        y3="-1.46928"
                        z3="0.0227"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.65166"
                        y3="0.88025"
                        z3="-0.54211"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.41933"
                        y3="-1.31413"
                        z3="-0.30148"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.01784"
                        y3="1.03441"
                        z3="-0.86191"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90371"
                        y3="-0.06234"
                        z3="-0.74916"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9042"
                        y3="-1.5432"
                        z3="-0.7275"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.14669"
                        y3="-1.54271"
                        z3="1.02438"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.53687"
                        y3="1.55548"
                        z3="1.96072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.89127"
                        y3="2.63964"
                        z3="0.60393"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.16158"
                        y3="-2.67648"
                        z3="-0.94987"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.2195"
                        y3="1.71554"
                        z3="0.30229"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.08961"
                        y3="1.19298"
                        z3="-0.61353"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.61772"
                        y3="-2.31233"
                        z3="-1.2824"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.65202"
                        y3="-0.10421"
                        z3="-0.65758"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.6604"
                        y3="-2.42292"
                        z3="0.38694"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.00007"
                        y3="1.76018"
                        z3="-0.60655"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.10356"
                        y3="-2.16381"
                        z3="-0.20305"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.39174"
                        y3="2.01035"
                        z3="-1.18959"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.96326"
                        y3="0.06078"
                        z3="-0.99921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C16H14N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</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/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/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-21496.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=000217641-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">000217641</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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 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="34">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000109 0.000025 0.121960 0.029573</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.295356e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1398.7019784139</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">536</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">228</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.327967"
                                 y3="2.611408"
                                 z3="0.275683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.369094"
                                 y3="-1.626841"
                                 z3="0.984873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.546257"
                                 y3="0.309025"
                                 z3="0.184421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.804103"
                                 y3="0.283073"
                                 z3="-0.23216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.324687"
                                 y3="-0.952884"
                                 z3="0.106276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.806005"
                                 y3="-0.695628"
                                 z3="-0.118772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.387248"
                                 y3="0.545494"
                                 z3="0.240162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.51805"
                                 y3="1.632251"
                                 z3="0.852966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.060585"
                                 y3="1.578298"
                                 z3="0.418601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.615793"
                                 y3="-1.718716"
                                 z3="-0.668021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.773259"
                                 y3="0.750019"
                                 z3="0.035564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.999422"
                                 y3="-1.514828"
                                 z3="-0.856587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.580567"
                                 y3="-0.27359"
                                 z3="-0.505498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.724816"
                                 y3="-0.626551"
                                 z3="0.286525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.158031"
                                 y3="-0.378522"
                                 z3="-0.105241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.056069"
                                 y3="-1.469275"
                                 z3="0.022698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.651656"
                                 y3="0.880248"
                                 z3="-0.542112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.419333"
                                 y3="-1.314128"
                                 z3="-0.301476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.01784"
                                 y3="1.034407"
                                 z3="-0.861912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.903714"
                                 y3="-0.062342"
                                 z3="-0.749164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.904196"
                                 y3="-1.543202"
                                 z3="-0.727499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.146687"
                                 y3="-1.542711"
                                 z3="1.024377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.536871"
                                 y3="1.555482"
                                 z3="1.960723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.891273"
                                 y3="2.639641"
                                 z3="0.603927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.161577"
                                 y3="-2.676481"
                                 z3="-0.949873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.219503"
                                 y3="1.715539"
                                 z3="0.302292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.089613"
                                 y3="1.192976"
                                 z3="-0.613534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.617721"
                                 y3="-2.312333"
                                 z3="-1.282401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.652021"
                                 y3="-0.104209"
                                 z3="-0.65758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.660395"
                                 y3="-2.422915"
                                 z3="0.386944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.000073"
                                 y3="1.760178"
                                 z3="-0.606549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.103562"
                                 y3="-2.163811"
                                 z3="-0.203048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.391735"
                                 y3="2.010349"
                                 z3="-1.189594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.963257"
                                 y3="0.060777"
                                 z3="-0.999214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.620143 0.000000 2.314508 2.838463 0.000000 2.638301 2.334128 1.413395 0.000000 3.704906 2.912492 1.484747 2.484728 0.000000 4.151235 4.417764 2.491529 3.742137 1.520240 0.000000 3.691675 5.281706 2.851360 4.226036 2.552885 1.416708 0.000000 2.467482 5.074344 2.466951 3.746262 2.943567 2.538939 1.520551 0.000000 1.274547 4.061640 1.389398 2.361813 2.564016 2.916505 2.551840 1.521771 0.000000 5.518184 5.252580 3.776300 4.871613 2.536770 1.415677 2.450240 3.840237 4.310468 0.000000 4.825251 6.654258 4.252550 5.603274 3.846755 2.446181 1.415880 2.555865 3.823181 2.815921 0.000000 6.334852 6.630348 4.923496 6.107639 3.840125 2.454901 2.836704 4.357050 5.167975 1.411225 2.444712 0.000000 6.043448 7.235349 5.114656 6.414717 4.352956 2.832996 2.457144 3.854434 4.971286 2.444410 1.411478 1.414802 0.000000 3.833851 1.270751 2.458353 1.394332 3.072206 4.549437 5.244906 4.839933 3.554893 5.534084 6.647022 6.878308 7.356664 0.000000 4.608358 2.438636 3.778674 2.448427 4.524311 5.972476 6.619198 6.097480 4.679773 6.928025 8.012415 8.270414 8.748389 1.506355 0.000000 5.994643 2.858399 4.936589 3.702831 5.406124 6.906997 7.714243 7.316273 5.968634 7.706931 9.103981 9.098194 9.724886 2.492896 1.418655 0.000000 4.416232 3.718503 4.298444 2.925961 5.342731 6.660630 7.090147 6.370010 4.859574 7.719215 8.445701 8.982006 9.304119 2.582595 1.420924 2.450065 0.000000 6.983867 4.261094 6.201531 4.884281 6.765986 8.250582 9.017064 8.544936 7.132600 9.051605 10.404962 10.435463 11.050889 3.803678 2.455067 1.409840 2.828051 0.000000 5.688471 4.879160 5.707904 4.326277 6.716723 8.047225 8.491119 7.751636 6.235606 9.064044 9.836257 10.336545 10.684761 3.862861 2.455160 2.824175 1.411558 2.447632 0.000000 6.858068 5.100718 6.527758 5.137376 7.333118 8.755435 9.363237 8.738683 7.249609 9.662876 10.736549 10.999983 11.488808 4.342139 2.837848 2.447248 2.450125 1.414927 1.414335 0.000000 4.312679 2.847290 2.095343 2.549299 1.104748 2.169287 3.385937 3.896909 3.328929 2.717922 4.561883 4.097358 4.850737 2.963140 4.271460 5.017219 5.163648 6.342002 6.460081 6.967141 0.000000 4.299715 2.517497 2.120134 2.952618 1.105662 2.185789 3.161599 3.462716 3.180421 2.998612 4.402997 4.287467 4.859061 3.103112 4.600214 5.298813 5.598992 6.702444 6.942695 7.419238 1.768579 0.000000 2.972137 5.131864 2.944732 4.194028 3.346680 3.076399 2.168766 1.110573 2.134966 4.335290 3.058830 4.840268 4.323406 5.072098 6.359284 7.508126 6.709545 8.755192 8.081612 9.011344 4.415202 3.522521 0.000000 2.584391 6.041417 3.332695 4.461867 3.950707 3.413735 2.182606 1.102792 2.124197 4.597614 2.726826 4.882316 4.117043 5.663659 6.797522 8.092378 6.871593 9.247606 8.202410 9.299643 4.818438 4.551091 1.772540 0.000000 6.123161 5.037059 4.127925 5.000069 2.731374 2.177370 3.442126 4.714820 4.938627 1.096844 3.912737 2.176193 3.438440 5.441299 6.777276 7.382253 7.696540 8.712545 8.982276 9.436817 2.535654 3.040210 5.174103 5.545134 0.000000 4.972968 7.419369 4.881742 6.214614 4.725304 3.437440 2.174862 2.758265 4.162807 3.912480 1.096589 3.438998 2.177045 7.328656 8.644897 9.811088 8.950318 11.078278 10.325817 11.313372 5.504701 5.265494 3.157931 2.523015 5.009273 0.000000 2.193670 3.253365 2.023406 1.027076 3.309333 4.357460 4.603294 3.919033 2.416015 5.533694 5.915303 6.668405 6.830358 2.127033 2.646946 4.036364 2.582047 5.012926 3.939264 4.976925 3.387467 3.894583 4.462017 4.407097 5.758336 6.396621 0.000000 7.392723 7.377399 5.894305 7.005638 4.712395 3.445797 3.931969 5.452293 6.228797 2.176594 3.439207 1.095274 2.182071 7.695209 9.063065 9.797767 9.831681 11.125430 11.157627 11.751181 4.807993 5.089567 5.913500 5.959345 2.505159 4.346675 7.597559 0.000000 6.945446 8.327926 6.177385 7.478286 5.448322 3.928349 3.447724 4.731465 5.937436 3.438811 2.177131 2.181865 1.095369 8.446039 9.829417 10.816163 10.351244 12.137063 11.727056 12.556139 5.925629 5.933546 5.152140 4.823208 4.345713 2.506979 7.849683 2.517139 0.000000 6.423692 2.498262 5.020003 3.982972 5.204883 6.712198 7.648678 7.405048 6.188567 7.385916 9.017622 8.795648 9.529503 2.642626 2.161980 1.094834 3.431342 2.190250 3.918593 3.448989 4.780311 4.928399 7.530639 8.282567 6.956341 9.797273 4.548026 9.427745 10.621363 0.000000 3.546657 4.082232 3.912536 2.672881 5.154840 6.322931 6.556695 5.709311 4.192011 7.475036 7.864949 8.647549 8.818946 2.849620 2.202339 3.455495 1.096809 3.923932 2.159476 3.431188 5.115688 5.546586 6.106598 6.078377 7.600510 8.269789 1.992893 9.555548 9.830639 4.349864 0.000000 8.024741 4.910670 7.105290 5.837153 7.532656 9.030119 9.879891 9.479317 8.106468 9.740645 11.262885 11.141120 11.839902 4.666505 3.445718 2.173837 3.923404 1.095362 3.441147 2.180448 7.054706 7.379597 9.652571 10.228950 9.309317 11.979838 6.047826 11.771811 12.928784 2.526715 5.019178 0.000000 5.934922 5.842867 6.327888 4.994650 7.454553 8.698960 9.014463 8.178001 6.663737 9.762865 10.315840 10.977883 11.228347 4.751680 3.445571 3.919367 2.173531 3.441172 1.095279 2.179942 7.244308 7.763818 8.543664 8.498291 9.756177 10.719655 4.416809 11.828031 12.239545 5.013665 2.474384 4.347825 0.000000 7.828986 6.170844 7.606275 6.210714 8.422567 9.837978 10.435706 9.787507 8.288251 10.732781 11.802187 12.066837 12.557989 5.437537 3.933436 3.440509 3.441973 2.181949 2.179783 1.095589 8.033890 8.511010 10.062197 10.311758 10.488436 12.363325 5.994190 12.805969 13.620563 4.358791 4.330009 2.514309 2.511326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14N2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.386029"
                                 y3="2.664267"
                                 z3="0.072959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.360319"
                                 y3="-1.452668"
                                 z3="1.23349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.566902"
                                 y3="0.360716"
                                 z3="0.206685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.792341"
                                 y3="0.317158"
                                 z3="-0.178343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.323989"
                                 y3="-0.916098"
                                 z3="0.238911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.803905"
                                 y3="-0.70825"
                                 z3="-0.039978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.411733"
                                 y3="0.552006"
                                 z3="0.182193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.572712"
                                 y3="1.709101"
                                 z3="0.701086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.105588"
                                 y3="1.637788"
                                 z3="0.303276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.585882"
                                 y3="-1.794668"
                                 z3="-0.500792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.796004"
                                 y3="0.711077"
                                 z3="-0.069216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.968107"
                                 y3="-1.634601"
                                 z3="-0.736141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.575669"
                                 y3="-0.375005"
                                 z3="-0.521784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.715559"
                                 y3="-0.52043"
                                 z3="0.446378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.152885"
                                 y3="-0.287495"
                                 z3="0.060449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.064619"
                                 y3="-1.344396"
                                 z3="0.31399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.636387"
                                 y3="0.930216"
                                 z3="-0.489486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.431992"
                                 y3="-1.198395"
                                 z3="0.003148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.0066"
                                 y3="1.075719"
                                 z3="-0.79582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.906594"
                                 y3="0.011135"
                                 z3="-0.557037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.87665"
                                 y3="-1.578689"
                                 z3="-0.523539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.156725"
                                 y3="-1.408886"
                                 z3="1.214448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.614161"
                                 y3="1.742127"
                                 z3="1.810394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.95593"
                                 y3="2.68021"
                                 z3="0.345781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.111048"
                                 y3="-2.767582"
                                 z3="-0.676967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.262663"
                                 y3="1.690348"
                                 z3="0.0913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.071968"
                                 y3="1.189643"
                                 z3="-0.642524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.564781"
                                 y3="-2.481016"
                                 z3="-1.092774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.646083"
                                 y3="-0.240217"
                                 z3="-0.711205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.675907"
                                 y3="-2.264012"
                                 z3="0.763291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.972895"
                                 y3="1.787948"
                                 z3="-0.6540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.126923"
                                 y3="-2.022097"
                                 z3="0.199121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.372412"
                                 y3="2.020766"
                                 z3="-1.211394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.96925"
                                 y3="0.127322"
                                 z3="-0.796987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.18339999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9942455 0.1475571 0.1335936</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= 11026 NPrTT= 57078 LenC2= 9366 LenP2D= 30270.</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= 228 RedAO= T EigKep= 6.61D-04 NBF= 228</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228</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= 217 217 217 217 217 MxSgAt= 34 MxSgA2= 34.</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">-876.539039044527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.199146910127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.339892134401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.826338634542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.627191724416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.909256074278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082917439735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.918110655601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008854581323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921386076802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003275421201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921782956176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000396879374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921826763800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043807624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921834344645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007580846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921926622864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092278218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921925890426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000732438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921926994981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001104555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921927037807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921927094005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921927095725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921927095784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-876.921927095805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-876.921927096</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.726106284401e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.839994874948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.691760340999e+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=346956733.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      177682 IEndB=      177682 NGot=   939524096 MDV=   598571744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   598571744 LenY=   598519319</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=  26106 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523524 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=346789270.</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= 26106 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 4.87D+02 9.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.43D+02 2.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.76D-01 7.41D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.99D-04 1.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.61D-08 1.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 6.81D-12 2.72D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.63D-15 2.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 506 with 105 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 192.23 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">288.099 5.605 189.424 1.971 -6.452 99.156</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.925 16.828 429.841 4.533 -37.521 181.153</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">PT2477.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-30T09:41:11.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.74566 -18.74235 -14.08160 -14.06780 -10.01429 -10.01250 -9.95385 -9.93174 -9.93072 -9.93011 -9.92517 -9.92413 -9.92096 -9.92011 -9.91795 -9.91721 -9.91619 -9.91612 -9.91599 -9.91575 -0.98955 -0.95090 -0.90887 -0.81632 -0.79215 -0.77949 -0.72387 -0.71227 -0.69431 -0.68779 -0.66732 -0.63677 -0.59876 -0.56935 -0.55750 -0.55424 -0.54410 -0.52338 -0.48872 -0.47329 -0.46034 -0.44709 -0.44159 -0.42686 -0.41466 -0.41429 -0.40233 -0.39772 -0.39594 -0.38630 -0.38305 -0.37472 -0.36807 -0.36122 -0.35803 -0.34524 -0.32798 -0.32404 -0.31975 -0.31392 -0.31119 -0.31000 -0.26976 -0.24089 -0.23788 -0.23566 -0.23128 -0.21708 -0.21516 -0.19963</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.08154 -0.05108 -0.04970 -0.04580 -0.03295 0.00414 0.04196 0.06906 0.07929 0.08263 0.09543 0.09701 0.10160 0.11016 0.11559 0.12312 0.12500 0.13190 0.13358 0.14081 0.14992 0.15674 0.16512 0.17237 0.17501 0.18621 0.19155 0.19713 0.20669 0.21191 0.21835 0.22604 0.23193 0.24132 0.24692 0.25053 0.26078 0.26762 0.26911 0.27747 0.28014 0.28959 0.29458 0.30390 0.31076 0.31295 0.32581 0.32928 0.33873 0.34715 0.35072 0.35643 0.36199 0.36411 0.37236 0.37449 0.37666 0.38049 0.38824 0.38987 0.39264 0.40100 0.40546 0.40938 0.41287 0.41387 0.42003 0.42305 0.43247 0.43903 0.45387 0.45975 0.46448 0.47981 0.49012 0.49180 0.50779 0.52272 0.52602 0.53575 0.54520 0.58301 0.58706 0.60295 0.60377 0.61314 0.61867 0.62704 0.64259 0.65395 0.66773 0.69921 0.70258 0.70501 0.71132 0.71896 0.74211 0.76574 0.77851 0.79712 0.80853 0.84678 0.86569 0.89068 0.89535 0.89878 0.91043 0.92164 0.93067 0.94565 0.95171 0.96405 0.97456 0.98274 1.01885 1.02646 1.04176 1.04544 1.07814 1.09153 1.12351 1.14091 1.14940 1.15359 1.18590 1.21447 1.23033 1.26155 1.28384 1.30245 1.31399 1.35455 1.41266 1.45487 1.46657 1.48315 1.67318 1.71243 22.26059 22.31189 22.45017 22.48765 22.52668 22.54281 22.56951 22.58017 22.61517 22.64061 22.65382 22.66741 22.68003 22.68911 22.76348 22.77897 31.43311 31.48827 41.54711 41.56073</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.293980 -0.281715 -0.095864 -0.371468 -0.467592 0.293364 0.271036 -0.645675 0.196290 -0.381443 -0.388769 -0.239350 -0.235448 0.201849 0.282953 -0.359791 -0.334154 -0.218960 -0.241948 -0.224616 0.245056 0.290198 0.259802 0.257935 0.239181 0.239297 0.342602 0.232286 0.232331 0.273776 0.222893 0.233130 0.233000 0.233794</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.293980 -0.281715 -0.095864 -0.028867 0.067662 0.293364 0.271036 -0.127938 0.196290 -0.142262 -0.149472 -0.007064 -0.003116 0.201849 0.282953 -0.086015 -0.111261 0.014170 -0.008947 0.009178</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.19529325e-01 -3.43152205e-01 -6.49638683e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88099345e+02 5.60534229e+00 1.89424195e+02 1.97072356e+00 -6.45248825e+00 9.91560582e+01</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="96">-10.7782 13.4189 33.5532 44.1451 78.7311 104.1232 152.5310 164.5414 180.1217 221.5398 239.7243 289.9283 303.5716 334.9644 391.5662 398.8052 418.7617 430.1769 447.7866 480.7786 490.7217 539.9421 556.4829 569.2464 613.6015 614.1467 663.8533 674.5763 695.7787 698.8779 723.3822 731.9839 754.3156 787.8464 796.7079 851.2412 856.9514 875.3848 891.5199 925.5497 934.3081 962.8201 981.5398 984.2151 989.2463 990.1131 1005.8522 1016.5769 1037.1561 1041.0422 1085.0664 1109.1070 1124.8627 1171.6535 1173.9253 1176.1098 1190.7271 1197.6794 1205.8910 1216.8391 1244.8468 1255.7600 1284.8662 1299.7968 1323.4019 1323.8481 1384.0976 1384.9341 1402.2849 1434.1487 1440.8856 1446.5755 1468.9904 1480.1996 1493.5426 1513.8976 1560.7436 1584.8392 1600.8231 1610.6541 1611.3967 1617.9103 2966.1774 3001.2669 3052.3270 3073.5416 3120.4874 3121.3102 3126.2888 3133.2100 3143.8720 3146.8208 3159.7565 3164.7722 3170.7627 3472.0360</array>
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                        y3="-0.695628"
                        z3="-0.118772"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.387248"
                        y3="0.545494"
                        z3="0.240162"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.51805"
                        y3="1.632251"
                        z3="0.852966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.060585"
                        y3="1.578298"
                        z3="0.418601"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.615793"
                        y3="-1.718716"
                        z3="-0.668021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.773259"
                        y3="0.750019"
                        z3="0.035564"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.999422"
                        y3="-1.514828"
                        z3="-0.856587"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.580567"
                        y3="-0.27359"
                        z3="-0.505498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.724816"
                        y3="-0.626551"
                        z3="0.286525"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.158031"
                        y3="-0.378522"
                        z3="-0.105241"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.056069"
                        y3="-1.469275"
                        z3="0.022698"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.651656"
                        y3="0.880248"
                        z3="-0.542112"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.419333"
                        y3="-1.314128"
                        z3="-0.301476"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.01784"
                        y3="1.034407"
                        z3="-0.861912"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.903714"
                        y3="-0.062342"
                        z3="-0.749164"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.904196"
                        y3="-1.543202"
                        z3="-0.727499"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.146687"
                        y3="-1.542711"
                        z3="1.024377"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.536871"
                        y3="1.555482"
                        z3="1.960723"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.891273"
                        y3="2.639641"
                        z3="0.603927"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.161577"
                        y3="-2.676481"
                        z3="-0.949873"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.219503"
                        y3="1.715539"
                        z3="0.302292"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.089613"
                        y3="1.192976"
                        z3="-0.613534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.617721"
                        y3="-2.312333"
                        z3="-1.282401"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.652021"
                        y3="-0.104209"
                        z3="-0.65758"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.660395"
                        y3="-2.422915"
                        z3="0.386944"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.000073"
                        y3="1.760178"
                        z3="-0.606549"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.103562"
                        y3="-2.163811"
                        z3="-0.203048"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.391735"
                        y3="2.010349"
                        z3="-1.189594"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.963257"
                        y3="0.060777"
                        z3="-0.999214"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.18339999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O2/c19-15-10-13-8-4-5-9-14(13)11-18(15)17-16(20)12-6-2-1-3-7-12/h1-9,17H,10-11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,13,12,16,17,11,10,8,5,15,7,6,9,14,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:34O1O1NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s7;s1s3s8;s6;s7;s10;s11s12;s2s4;s14;s15;s15;s16;s17;s18s19;s5;s5;s8;s8;s10;s11;s4;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
