<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220407</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-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="1.73151"
                        y3="-1.90074"
                        z3="-0.53987"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.70086"
                        y3="2.06119"
                        z3="0.95654"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.09378"
                        y3="0.03714"
                        z3="0.18497"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.49682"
                        y3="0.29157"
                        z3="0.26804"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.39053"
                        y3="-0.75604"
                        z3="-0.12157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.30194"
                        y3="0.3891"
                        z3="0.32007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.92307"
                        y3="0.94525"
                        z3="0.52678"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.04303"
                        y3="1.50131"
                        z3="0.70405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.77002"
                        y3="-0.58797"
                        z3="-0.07085"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.43503"
                        y3="1.66898"
                        z3="0.75378"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.28931"
                        y3="0.63916"
                        z3="0.37219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.73327"
                        y3="0.00002"
                        z3="-0.95435"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.16581"
                        y3="0.30736"
                        z3="1.41976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.03367"
                        y3="-0.48326"
                        z3="-1.12464"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.46341"
                        y3="-0.18153"
                        z3="1.24301"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.89634"
                        y3="-0.57707"
                        z3="-0.0270"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.53994"
                        y3="-3.0405"
                        z3="-0.91534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.16131"
                        y3="-0.90364"
                        z3="-0.1384"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.38217"
                        y3="2.3227"
                        z3="1.00922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.44763"
                        y3="-1.38247"
                        z3="-0.36643"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.84067"
                        y3="2.61969"
                        z3="1.09669"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.36848"
                        y3="0.7767"
                        z3="0.41388"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.06422"
                        y3="0.08371"
                        z3="-1.81095"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.82708"
                        y3="0.63279"
                        z3="2.40477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.37582"
                        y3="-0.7836"
                        z3="-2.11391"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.13845"
                        y3="-0.24853"
                        z3="2.09518"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.9092"
                        y3="-0.9551"
                        z3="-0.16267"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.16184"
                        y3="-2.79443"
                        z3="-1.78113"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.77386"
                        y3="-3.78157"
                        z3="-1.17753"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.13876"
                        y3="-3.37821"
                        z3="-0.06429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C14H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</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/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/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-31210.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=000220407.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220407</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="30">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 5 6 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 17 7 4 7 18 5 8 9 7 12 13 10 19 11 20 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3855 1.4469 1.2163 1.4283 1.4055 1.027 1.4311 1.3971 1.3906 1.5011 1.4006 1.4008 1.4029 1.0975 1.4042 1.0852 1.3914 1.089 1.0887 1.3977 1.0901 1.3979 1.0913 1.3992 1.089 1.3989 1.0892 1.0896 1.094 1.0976 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 4 4 7 3 3 5 1 1 4 7 7 12 2 2 3 4 4 10 5 5 11 8 8 11 9 9 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 7 18 18 5 8 8 4 9 9 12 13 13 3 6 6 10 19 19 11 20 20 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.6065 125.5504 115.1813 119.2575 117.8528 123.8089 118.3382 112.9522 125.6416 121.4058 120.7384 118.6851 120.5437 123.1303 123.8068 113.0599 120.1625 119.96 119.8774 118.946 121.3976 119.6564 120.7313 119.0168 120.2518 120.4161 119.2788 120.3051 119.5675 120.3092 120.1196 119.5778 119.9844 120.4354 120.0805 119.8909 120.0282 120.065 119.8604 120.0737 120.1616 119.9144 119.9235 110.2304 101.7631 110.3109 111.0726 111.9558 111.0648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">17 17 5 5 5 7 7 18 18 4 4 18 18 3 3 8 8 3 3 5 5 1 1 4 4 12 12 13 13 7 7 13 13 7 7 12 12 4 4 19 19 5 5 20 20 8 8 21 21 6 6 23 23 6 6 24 24 12 12 25 25 13 13 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 5 17 17 17 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">4 9 28 29 30 5 8 5 8 2 6 2 6 1 9 1 9 10 19 10 19 11 20 11 20 2 3 2 3 14 23 14 23 15 24 15 24 11 21 11 21 10 22 10 22 9 22 9 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-178.0008 2.2322 -62.9975 179.088 61.1478 179.889 -0.2325 1.0975 -179.024 -1.0981 179.5156 177.6484 -1.7379 0.1798 179.9579 -179.7055 0.0727 -179.9169 0.1249 -0.0389 -179.9971 179.6964 -0.2453 -0.0522 -179.9939 119.1861 -61.4325 -58.7424 120.639 -178.3972 0.9004 -0.5072 178.7903 178.6738 -0.7729 0.7411 -178.7056 -0.0136 -179.9968 179.9447 -0.0386 -0.002 -179.989 179.9407 -0.0463 0.0351 -179.9781 -179.9819 0.005 -0.0271 179.7618 -179.326 0.4629 -0.4409 179.9049 179.0033 -0.6509 0.3237 -179.9409 -179.4649 0.2705 -0.0879 -179.8233 179.5656 -0.1698</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7343 LenP2D= 24188.</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= 196 RedAO= T EigKep= 5.63D-04 NBF= 196</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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 8 out of a maximum of 155</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00400 0.01071 0.01288 0.01480 0.01536 0.01731 0.01776 0.01880 0.01896 0.02011 0.02069 0.02090 0.02092 0.02098 0.02104 0.02104 0.02107 0.02108 0.02111 0.02121 0.02132 0.02140 0.02161 0.02381 0.04653 0.10009 0.10599 0.14543 0.15559 0.15934 0.15997 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16084 0.16507 0.21656 0.21991 0.22005 0.22187 0.22609 0.23213 0.23716 0.24512 0.24670 0.25008 0.25302 0.27123 0.31336 0.33635 0.33954 0.34244 0.34350 0.34646 0.34790 0.34865 0.34908 0.34926 0.34927 0.34992 0.35309 0.35884 0.39064 0.39512 0.41516 0.41619 0.41717 0.42719 0.43243 0.43338 0.45171 0.45418 0.45781 0.45908 0.46160 0.46454 0.47761 0.48853 0.51241 0.80658</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.40141794D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00173050 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000137 0.00000107 0.00000107</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">2.67010 2.76471 2.40382 2.67619 2.63083 1.93518 2.70435 2.67490 2.65926 2.85263 2.68528 2.68106 2.67259 2.06211 2.67701 2.06734 2.66547 2.06916 2.06948 2.66828 2.07313 2.66406 2.06889 2.67256 2.07030 2.67419 2.07011 2.07051 2.09147 2.07862 2.09132 2.05572 2.23792 1.97764 2.06715 2.02044 2.18513 2.07761 1.98819 2.18239 2.11260 2.16141 2.04281 2.07861 2.15169 2.11949 2.01193 2.09014 2.06971 2.12333 2.08242 2.10854 2.09222 2.10811 2.07998 2.09509 2.09547 2.08582 2.10189 2.09982 2.11316 2.06948 2.10392 2.05824 2.12101 2.09789 2.09068 2.09457 2.09617 2.09210 2.09491 2.08978 2.09548 2.09788 1.93786 1.83973 1.93780 1.91614 1.91547 1.91556 -3.13101 0.01258 -1.07495 3.13430 1.06110 -3.13926 0.00082 0.03633 -3.10678 -0.06074 3.09358 3.04534 -0.08352 -0.00202 3.13767 3.14099 -0.00251 -3.13598 0.00917 0.00406 -3.13398 3.13926 -0.00157 -0.00021 -3.14104 2.79480 -0.35926 -0.31800 2.81113 -3.12866 -0.02870 -0.01642 3.08354 3.13433 0.00032 0.02011 -3.11390 -0.00297 3.14048 3.13496 -0.00478 0.00136 -3.14126 -3.14099 -0.00042 0.00022 -3.14034 3.13994 -0.00061 0.00111 3.13211 -3.09988 0.03112 -0.00845 3.13577 3.12528 -0.01369 0.01074 -3.14125 -3.12024 0.01096 -0.00710 -3.13828 3.13186 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">0.00007 0.00001 0.00007 -0.00005 -0.00001 -0.00001 0.00009 -0.00004 0.00000 0.00001 -0.00007 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00000 0.00008 0.00002 -0.00005 0.00002 -0.00005 0.00001 0.00008 0.00001 0.00001 0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00007 -0.00006 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00011 -0.00011 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00008 -0.00001 0.00019 -0.00005 -0.00005 0.00001 -0.00005 0.00003 0.00003 -0.00007 0.00005 -0.00008 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00007 0.00001 0.00015 -0.00017 0.00011 -0.00015 0.00004 0.00001 0.00001 -0.00002 -0.00030 0.00022 0.00006 0.00004 -0.00012 0.00005 -0.00002 -0.00007 0.00009 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00019 0.00020 -0.00006 0.00015 -0.00010 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00002 0.00007 0.00013 -0.00001 -0.00004 -0.00007 -0.00003 -0.00009 0.00031 0.00026 -0.00056 0.00002 -0.00092 -0.00034 0.00007 0.00001 0.00012 0.00006 0.00000 0.00006 -0.00006 0.00001 -0.00008 -0.00006 -0.00001 0.00001 -0.00143 -0.00199 -0.00089 -0.00145 0.00041 0.00021 -0.00014 -0.00033 -0.00030 -0.00022 0.00022 0.00031 0.00001 0.00004 -0.00006 -0.00003 -0.00004 -0.00002 -0.00005 -0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00017 0.00019 0.00003 -0.00016 -0.00015 -0.00025 -0.00023 0.00007 -0.00002 0.00024 0.00014 0.00001 0.00011 0.00000 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00007 0.00005 -0.00010 -0.00009 0.00003 -0.00002 0.00027 -0.00011 0.00000 0.00014 -0.00020 0.00002 0.00007 -0.00001 0.00003 0.00008 0.00001 0.00003 0.00000 0.00020 0.00007 -0.00011 0.00006 -0.00008 0.00003 0.00017 0.00002 0.00003 0.00012 -0.00001 0.00011 -0.00014 0.00000 0.00023 -0.00024 0.00017 -0.00012 -0.00005 0.00013 -0.00010 -0.00003 0.00011 -0.00021 0.00009 0.00044 -0.00027 -0.00017 0.00003 0.00016 -0.00018 0.00006 -0.00004 -0.00002 0.00005 -0.00022 0.00017 -0.00006 -0.00010 0.00016 -0.00006 0.00020 -0.00016 -0.00001 0.00003 -0.00003 0.00002 -0.00011 0.00008 0.00000 -0.00004 0.00004 -0.00004 -0.00001 0.00005 -0.00014 0.00007 0.00006 0.00013 -0.00015 0.00004 0.00031 -0.00066 0.00050 0.00038 0.00025 -0.00076 -0.00136 -0.00043 -0.00103 0.00042 0.00030 0.00009 -0.00003 -0.00085 0.00007 -0.00029 0.00063 0.00021 -0.00013 -0.00040 -0.00075 0.00073 0.00054 -0.00031 -0.00049 0.00037 0.00049 0.00047 0.00059 0.00063 0.00013 0.00052 0.00002 -0.00053 0.00038 -0.00044 0.00047 -0.00015 0.00011 0.00021 0.00047 -0.00025 -0.00020 -0.00007 -0.00002 0.00048 0.00043 0.00022 0.00017 -0.00024 -0.00062 0.00024 -0.00015 0.00008 0.00002 -0.00087 -0.00092 -0.00013 0.00013 0.00026 0.00051 0.00021 -0.00005 0.00026 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00015 0.00004 0.00009 -0.00015 -0.00002 -0.00001 0.00022 -0.00008 0.00003 0.00007 -0.00015 -0.00005 0.00004 0.00000 0.00000 0.00009 0.00004 0.00004 0.00000 0.00020 0.00007 -0.00011 0.00006 -0.00009 0.00004 0.00019 0.00003 0.00003 0.00015 -0.00002 0.00014 -0.00020 0.00001 0.00039 -0.00041 0.00028 -0.00027 -0.00001 0.00014 -0.00009 -0.00005 -0.00018 0.00001 0.00015 0.00049 -0.00038 -0.00011 0.00001 0.00009 -0.00009 0.00005 -0.00005 0.00000 0.00005 -0.00021 0.00016 -0.00005 -0.00011 0.00016 -0.00008 0.00001 0.00004 -0.00006 0.00018 -0.00013 -0.00001 -0.00010 0.00010 0.00003 -0.00006 0.00003 -0.00003 0.00000 0.00003 -0.00013 0.00008 0.00007 0.00014 -0.00021 0.00006 0.00037 -0.00053 0.00049 0.00034 0.00018 -0.00079 -0.00145 -0.00012 -0.00078 -0.00014 0.00032 -0.00083 -0.00037 -0.00078 0.00008 -0.00017 0.00069 0.00021 -0.00007 -0.00046 -0.00074 0.00064 0.00048 -0.00032 -0.00049 -0.00106 -0.00150 -0.00042 -0.00086 0.00104 0.00034 0.00038 -0.00031 -0.00083 0.00016 -0.00022 0.00077 -0.00014 0.00015 0.00015 0.00044 -0.00029 -0.00023 -0.00012 -0.00006 0.00052 0.00046 0.00023 0.00017 -0.00025 -0.00080 0.00043 -0.00012 -0.00008 -0.00012 -0.00111 -0.00115 -0.00006 0.00011 0.00049 0.00066 0.00022 0.00006 0.00026 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">2.67025 2.76475 2.40391 2.67604 2.63081 1.93518 2.70457 2.67481 2.65929 2.85270 2.68514 2.68101 2.67263 2.06210 2.67701 2.06744 2.66552 2.06919 2.06947 2.66848 2.07319 2.66395 2.06895 2.67247 2.07033 2.67438 2.07013 2.07055 2.09162 2.07860 2.09146 2.05551 2.23793 1.97802 2.06674 2.02072 2.18486 2.07761 1.98833 2.18230 2.11256 2.16123 2.04282 2.07877 2.15218 2.11911 2.01182 2.09015 2.06980 2.12323 2.08248 2.10849 2.09221 2.10816 2.07977 2.09525 2.09542 2.08572 2.10205 2.09974 2.11317 2.06952 2.10385 2.05842 2.12088 2.09788 2.09058 2.09468 2.09619 2.09204 2.09494 2.08975 2.09548 2.09791 1.93773 1.83981 1.93787 1.91628 1.91525 1.91562 -3.13063 0.01205 -1.07447 3.13464 1.06127 -3.14006 -0.00063 0.03620 -3.10755 -0.06088 3.09389 3.04452 -0.08389 -0.00280 3.13775 3.14082 -0.00182 -3.13576 0.00910 0.00360 -3.13472 3.13990 -0.00110 -0.00053 -3.14152 2.79374 -0.36076 -0.31842 2.81026 -3.12762 -0.02836 -0.01603 3.08323 3.13350 0.00048 0.01989 -3.11312 -0.00311 3.14063 3.13511 -0.00434 0.00108 -3.14148 -3.14111 -0.00048 0.00074 -3.13988 3.14017 -0.00045 0.00086 3.13131 -3.09945 0.03101 -0.00854 3.13565 3.12417 -0.01484 0.01069 -3.14114 -3.11974 0.01161 -0.00687 -3.13822 3.13213 0.00078</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">0.000112 0.000028 0.007266 0.001731</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">-3.526227e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 5 6 6 6 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 17 7 4 7 18 5 8 9 7 12 13 10 19 11 20 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.413 1.463 1.272 1.4162 1.3922 1.0241 1.4311 1.4155 1.4072 1.5095 1.421 1.4188 1.4143 1.0912 1.4166 1.094 1.4105 1.095 1.0951 1.412 1.0971 1.4098 1.0948 1.4143 1.0956 1.4151 1.0955 1.0957 1.1068 1.1 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">5 4 4 7 3 3 5 1 1 4 7 7 12 2 2 3 4 4 10 5 5 11 8 8 11 9 9 10 6 6 14 6 6 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">17 7 18 18 5 8 8 4 9 9 12 13 13 3 6 6 10 19 19 11 20 20 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">117.7838 128.2234 113.3104 118.4391 115.7628 125.1986 119.0385 113.9149 125.0417 121.0433 123.8399 117.0442 119.0958 123.2829 121.4379 115.275 119.7562 118.5859 121.6576 119.314 120.8106 119.8754 120.7858 119.1743 120.0398 120.0617 119.5089 120.4293 120.3107 121.0752 118.5722 120.5456 117.9282 121.5247 120.2 119.787 120.0103 120.1015 119.8687 120.0296 119.7356 120.0619 120.1998 111.0311 105.4089 111.0277 109.7869 109.7481 109.7533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">17 17 5 5 5 7 7 18 18 4 4 18 18 3 3 8 8 3 3 5 5 1 1 4 4 12 12 13 13 7 7 13 13 7 7 12 12 4 4 19 19 5 5 20 20 8 8 21 21 6 6 23 23 6 6 24 24 12 12 25 25 13 13 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">5 5 17 17 17 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 9 28 29 30 5 8 5 8 2 6 2 6 1 9 1 9 10 19 10 19 11 20 11 20 2 3 2 3 14 23 14 23 15 24 15 24 11 21 11 21 10 22 10 22 9 22 9 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-179.3934 0.7207 -61.5903 179.5822 60.7965 -179.8665 0.0469 2.0814 -178.0052 -3.4802 177.2489 174.4854 -4.7856 -0.1155 179.7754 179.9655 -0.1436 -179.6783 0.5252 0.2325 -179.564 179.8662 -0.0901 -0.012 -179.9682 160.13 -20.5843 -18.22 161.0656 -179.2588 -1.6444 -0.9406 176.6738 179.5837 0.0185 1.152 -178.4132 -0.1702 179.936 179.6199 -0.2739 0.0781 -179.9808 -179.9652 -0.0241 0.0126 -179.928 179.9055 -0.0351 0.0635 179.4568 -177.61 1.7833 -0.4842 179.6664 179.0651 -0.7843 0.6155 -179.9802 -178.7764 0.6278 -0.4066 -179.81 179.4426</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.731513"
                                 y3="-1.900742"
                                 z3="-0.539871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.700864"
                                 y3="2.06119"
                                 z3="0.95654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.093784"
                                 y3="0.037136"
                                 z3="0.184971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.496819"
                                 y3="0.291571"
                                 z3="0.268036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.390528"
                                 y3="-0.756042"
                                 z3="-0.121567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.30194"
                                 y3="0.389104"
                                 z3="0.320073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.923073"
                                 y3="0.945252"
                                 z3="0.526782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.04303"
                                 y3="1.501311"
                                 z3="0.704052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.770016"
                                 y3="-0.587967"
                                 z3="-0.070853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.435033"
                                 y3="1.668982"
                                 z3="0.753784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.289314"
                                 y3="0.639162"
                                 z3="0.372192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.733273"
                                 y3="0.000023"
                                 z3="-0.954347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.165814"
                                 y3="0.307356"
                                 z3="1.419762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.033672"
                                 y3="-0.483256"
                                 z3="-1.124641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.46341"
                                 y3="-0.181534"
                                 z3="1.243006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.89634"
                                 y3="-0.577068"
                                 z3="-0.027003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.539935"
                                 y3="-3.040496"
                                 z3="-0.915336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.161313"
                                 y3="-0.903643"
                                 z3="-0.1384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.382167"
                                 y3="2.322697"
                                 z3="1.009222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.447629"
                                 y3="-1.38247"
                                 z3="-0.366429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.840666"
                                 y3="2.619687"
                                 z3="1.096687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.368475"
                                 y3="0.776698"
                                 z3="0.413876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.064224"
                                 y3="0.083707"
                                 z3="-1.810947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.827084"
                                 y3="0.632789"
                                 z3="2.404768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.375817"
                                 y3="-0.783601"
                                 z3="-2.113907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.138454"
                                 y3="-0.248533"
                                 z3="2.095178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.909196"
                                 y3="-0.955099"
                                 z3="-0.162672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.161841"
                                 y3="-2.794432"
                                 z3="-1.781134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.773859"
                                 y3="-3.781573"
                                 z3="-1.177532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.138763"
                                 y3="-3.378207"
                                 z3="-0.06429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9681776 0.2443048 0.2056905</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.7133 -97.5112 -96.0329</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9745 -1.9473 2.7775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3725 -6.4254 -4.9471 -0.9745 -1.9473 2.7775</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.6769 -28.9140 -49.7436 50.2788 -34.6239 -14.3109 -19.3552 -3.0096 -27.6328 10.8470</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4849.4230 -1025.1135 -468.5149 114.8596 -1.4139 1.0248 -168.4158 19.4681 -185.1620 -1048.0960 -950.8944 -265.1903 -0.9625 24.9399 9.8365</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>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="1.919388"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.047309"
                                 z3="0.283792">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.525138"
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.68332"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="-3.893146"
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                                 y3="-1.293863"
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                                 z3="-0.203668">
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                                 y3="-2.492894"
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                                 id="a29"
                                 x3="1.766364"
                                 y3="-3.607137"
                                 z3="-1.689461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.159333"
                                 y3="-3.322775"
                                 z3="-0.577596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.926773 0.000000 2.619455 2.345191 0.000000 2.384082 2.967615 1.416177 0.000000 1.412958 4.371965 2.411498 1.431082 0.000000 4.657516 2.428973 2.451831 3.823628 4.824887 0.000000 3.988921 1.272046 1.392177 2.526549 3.752864 1.509549 0.000000 3.692977 2.924520 2.513985 1.415494 2.453191 4.581397 3.094107 0.000000 2.502005 5.387373 3.720408 2.470890 1.407222 6.167200 4.980701 2.844024 0.000000 4.220624 4.294057 3.780878 2.447635 2.812158 5.977501 4.501915 1.414274 2.449120 0.000000 3.768562 5.350985 4.251226 2.838793 2.437020 6.652176 5.279550 2.455961 1.416612 1.410507 0.000000 4.418556 3.710473 2.928908 4.315419 4.971038 1.420991 2.585924 5.356375 6.368707 6.672322 7.105276 0.000000 6.020980 2.847975 3.707855 4.993961 6.110211 1.418757 2.497831 5.519390 7.410147 6.931724 7.761749 2.448014 0.000000 5.632841 4.870544 4.329677 5.721366 6.321358 2.457273 3.867892 6.753353 7.723379 8.080525 8.506037 1.411994 2.823658 0.000000 6.959017 4.250077 4.888953 6.247384 7.249377 2.456277 3.808905 6.881894 8.600194 8.294337 9.059597 2.826459 1.409760 2.447044 0.000000 6.797292 5.091045 5.142121 6.556033 7.342927 2.840556 4.348265 7.416357 8.740665 8.803523 9.392083 2.450068 2.447671 1.414257 1.415122 0.000000 1.463022 6.387846 4.080677 3.732177 2.462533 6.006782 5.441600 4.912587 2.906437 5.138976 4.321801 5.577330 7.373231 6.648724 8.211295 7.898075 0.000000 2.091265 3.239383 1.024055 2.049879 2.468456 2.568440 2.084399 3.369295 3.874522 4.496268 4.699743 2.539768 3.932406 3.880552 4.904688 4.887114 3.471796 0.000000 4.545086 2.216180 2.761119 2.161598 3.436585 4.308790 2.811657 1.091220 3.935088 2.193374 3.452594 5.311994 5.017903 6.651661 6.418171 7.127178 5.859752 3.755637 0.000000 2.787327 6.421569 4.591503 3.465592 2.180401 6.997592 5.917723 3.937995 1.093991 3.438760 2.178881 7.036876 8.288238 8.334566 9.412686 9.436521 2.600399 4.558395 5.029076 0.000000 5.315057 4.736827 4.676015 3.434998 3.907107 6.696084 5.190164 2.169985 3.441748 1.094951 2.175945 7.516232 7.514883 8.911601 8.908944 9.536015 6.213943 5.475819 2.520896 4.343393 0.000000 4.668753 6.370920 5.345969 3.933912 3.427646 7.745333 6.361731 3.448658 2.175856 2.180251 1.095119 8.190519 8.841495 9.588779 10.148405 10.486543 4.981930 5.770258 4.361605 2.500960 2.513293 0.000000 3.584387 4.070433 2.667958 3.905800 4.299831 2.198188 2.845450 5.102331 5.678431 6.304925 6.550393 1.097051 3.451478 2.163087 3.922588 3.433333 4.645604 2.022316 5.267565 6.246695 7.231674 7.608119 0.000000 6.481489 2.486950 3.986595 5.091317 6.346441 2.160201 2.644918 5.344025 7.546774 6.726762 7.706812 3.428735 1.094809 3.918047 2.190897 3.449785 7.891004 4.440822 4.667752 8.499684 7.171945 8.753021 4.344075 0.000000 5.855770 5.835225 4.997817 6.328293 6.729018 3.447996 4.756837 7.467100 8.111040 8.732567 9.018557 2.175065 3.919116 1.095553 3.440676 2.179503 6.677880 4.382581 7.477063 8.606544 9.621754 10.078208 2.481133 5.013386 0.000000 7.995492 4.899419 5.841949 7.156945 8.223902 3.446682 4.671513 7.672667 9.549535 9.081536 9.929504 3.921905 2.173852 3.440637 1.095454 2.180408 9.263101 5.930764 7.105733 10.393927 9.617560 11.008079 5.017930 2.527838 4.347297 0.000000 7.743499 6.160848 6.215453 7.630915 8.369181 3.936224 5.443754 8.510819 9.772566 9.895729 10.463057 3.442372 3.441029 2.180154 2.182411 1.095669 8.764946 5.904231 8.218478 10.431275 10.631545 11.556490 4.333540 4.359865 2.511085 2.514480 0.000000 2.127802 6.857031 4.616807 4.106690 2.783091 6.614908 5.978337 5.149347 2.891635 5.197169 4.248580 6.170592 8.016840 7.259936 8.880608 8.551539 1.106760 4.112286 6.139746 2.391798 6.228817 4.776729 5.172900 8.523037 7.247202 9.948383 9.421212 0.000000 2.050735 6.805664 4.461448 4.433955 3.341444 6.021921 5.728373 5.730104 3.978448 6.115116 5.387090 5.362171 7.368187 6.253659 8.037970 7.552409 1.099956 3.652866 6.595356 3.694842 7.203363 6.077983 4.400941 8.011575 6.128452 9.100337 8.327788 1.805283 0.000000 2.127699 6.829313 4.608231 4.096958 2.777363 6.625279 5.969093 5.137948 2.889801 5.188626 4.244305 6.321142 7.931462 7.399504 8.812208 8.579588 1.106680 4.091887 6.125057 2.397639 6.219640 4.774769 5.478272 8.368983 7.479836 9.827232 9.453599 1.810349 1.804846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9642686 0.2456645 0.1976136</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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7320 LenP2D= 24102.</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= 196 RedAO= T EigKep= 6.18D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-745.221200058198</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.175904366410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045295691788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.413010052186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.237105685776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.450589008428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037578956242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.513619044465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063030036037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.516877596823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003258552358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517295836145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418239322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517366447523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070611378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517371524639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005077116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517413774294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042249655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517413888016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517414059300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517414140830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517414149522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517414149931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517414149979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.517414149962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</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">-745.517414150</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">7.425543758343e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.931888983153e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.346745400841e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</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=  19306 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">2.34798962e-01 -1.82578427e+00 -6.20230685e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009388144 -0.003031203 -0.000905706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006424769 0.066497132 0.028336633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007687653 -0.000582327 -0.002194130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008557064 -0.006289064 -0.002853097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014764758 0.008466691 0.003013918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010671760 0.003129092 0.002771027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002257956 -0.064334820 -0.026058832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005162095 0.017917454 0.006505014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005424281 -0.002423789 -0.000740607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264560 0.008187395 0.002954494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012380383 -0.000928195 -0.000377396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004840000 -0.002227874 -0.006760337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722356 0.003774098 0.008342402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003975445 -0.002988936 -0.009363312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005270289 0.000068335 0.008958118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010474882 -0.004302549 -0.002401164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013359578 -0.003206185 -0.001605105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000324412 0.002584770 0.001140074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311140 -0.005185263 -0.001878691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003074598 -0.004806439 -0.001764233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001661021 0.003422054 0.001237202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004625784 0.000549813 0.000160795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747190 0.000471477 -0.002901245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001477230 0.001102800 0.001944001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001615877 -0.001034105 -0.004115035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002707664 -0.000550575 0.003336436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003944815 -0.001443217 -0.000600859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006331390 -0.001531733 -0.005601479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004779634 -0.006858106 -0.002330759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006175118 -0.004446732 0.003751872</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066497132</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011824399</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530516593063</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589030353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072437291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530586118691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002911662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589738078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003619386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589796682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589838498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589841350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589841455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589841451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530589841474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-745.530589841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.418088611815e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.914676811190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.338550426959e+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=190329269.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136210 IEndB=      136210 NGot=   402653184 MDV=   216146504</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146504 LenY=   216107647</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="196">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="196">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1748.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 22:11:26 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.307385 -0.211574 -0.465343 0.303888 0.185001 0.269866 0.096384 -0.311952 -0.337898 -0.254725 -0.246207 -0.404055 -0.387507 -0.220308 -0.222466 -0.232048 -0.531815 0.350697 0.310072 0.243509 0.230485 0.226894 0.257425 0.257839 0.234024 0.235041 0.234605 0.227425 0.241302 0.228827</array>
                     </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">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</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">12  C  1S</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">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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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>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="196">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="196">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="196">1.13228 0.85945 0.93674 0.90573 1.16219 1.03493 1.24365 0.39547 0.23434 0.42187 1.13251 0.85920 0.97099 0.86709 1.32092 1.03345 1.02435 0.45046 0.26674 0.34720 1.15911 0.83112 0.82114 0.75436 0.96589 1.03940 1.12460 0.12833 0.22839 0.41745 1.17432 0.81405 0.76136 0.31872 0.81134 0.92177 0.85885 -0.09522 -0.03261 0.14166 1.17440 0.81389 0.76820 0.34003 0.92592 0.78727 0.83080 0.01503 0.01665 0.15970 1.17437 0.81389 0.75352 0.47755 0.89961 0.84095 0.86056 -0.06218 0.03578 -0.04499 1.17451 0.81400 0.78788 0.25542 0.89385 0.82652 0.77350 0.10405 0.08439 0.15411 1.17436 0.81407 0.75317 0.54660 0.93546 0.88900 0.79836 0.04088 0.15720 0.21516 1.17431 0.81414 0.74714 0.51956 0.90010 0.90740 0.83295 0.04867 0.13284 0.24646 1.17439 0.81414 0.75221 0.53679 0.91185 0.89761 0.80212 -0.01086 0.13918 0.21722 1.17440 0.81415 0.75239 0.53789 0.93815 0.87304 0.79584 0.13699 0.03727 0.18941 1.17438 0.81403 0.75093 0.56130 0.92813 0.82560 0.85752 0.12566 0.16744 0.14574 1.17440 0.81402 0.75542 0.56231 0.91075 0.83748 0.85670 0.02504 0.19683 0.20962 1.17441 0.81413 0.75519 0.52302 0.90821 0.83632 0.86020 -0.01803 0.20641 0.18183 1.17442 0.81414 0.75582 0.52799 0.92918 0.82754 0.84846 0.08189 0.13186 0.13381 1.17444 0.81416 0.75843 0.52484 0.93400 0.82355 0.83878 0.13441 0.13416 0.09128 1.17435 0.81431 0.74837 0.68657 0.90366 0.80684 0.92188 0.17729 0.12492 0.16908 0.48689 0.15877 0.50512 0.18276 0.51555 0.24622 0.51548 0.25698 0.51579 0.25902 0.51721 0.26393 0.50974 0.21520 0.51579 0.25574 0.51548 0.25254 0.51550 0.25253 0.51139 0.26181 0.51295 0.24534 0.51128 0.26077</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.326658 -0.272909 -0.469786 0.325758 0.168103 0.250945 0.131777 -0.324275 -0.323565 -0.234646 -0.249524 -0.350741 -0.342571 -0.241700 -0.225105 -0.228054 -0.527277 0.354345 0.312125 0.238229 0.227533 0.225187 0.218865 0.275056 0.228463 0.231978 0.231976 0.226808 0.241716 0.227947</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">3.07387792e-01 -1.75619479e+00 -9.70413906e-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">0.7813 -4.4638 -2.4665</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.7821 -95.2933 -100.2030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1984 -2.7966 6.5623</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9774 -4.5339 -9.4435 -2.1984 -2.7966 6.5623</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.2657 -22.0777 -68.9749 36.9128 -17.8818 -18.7329 0.1788 -5.3193 -36.9681 5.7925</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4824.8170 -1017.6992 -539.7649 30.8940 8.7365 -15.5320 -245.1465 67.0235 -277.0323 -1033.8944 -1017.7884 -247.1205 35.8815 36.8754 -5.8442</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">-745.5305898</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.173E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.63E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3918346,-3.3708137,-7.0210209,-1.6344606,-2.0792011,4.8788747</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H13N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3073878 -1.7561948 -0.9704139</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.69674938"
                        y3="-1.78684836"
                        z3="-0.74753811">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000042483 -0.000061005 -0.000008304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000084126 0.000049301 0.000072735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000075512 0.000028667 -0.000022002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000067515 0.000012439 0.000089840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000086532 0.000032211 -0.000068408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000102712 -0.000042846 -0.000019229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000126342 -0.000047620 -0.000099921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000062090 -0.000026067 0.000004854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000011711 0.000026296 0.000019940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000016620 -0.000013393 -0.000027218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000016639 0.000005943 0.000014381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000115692 0.000052995 0.000079090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004994 -0.000068219 0.000022518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000128064 -0.000010691 0.000039723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000070779 0.000081653 0.000032255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000018869 -0.000042977 -0.000097199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000070503 -0.000020792 -0.000005131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000053067 0.000011443 0.000016792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009450 0.000013039 -0.000005393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000015523 -0.000018760 -0.000013261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022635 0.000016348 0.000019145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001088 -0.000022301 0.000005357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009983 -0.000005283 -0.000021286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000018299 0.000036132 -0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010973 0.000011820 -0.000030859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000410 -0.000011275 0.000017863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005962 -0.000011601 -0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000043151 0.000031612 -0.000020449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005913 0.000006363 -0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000042872 -0.000013429 0.000012568</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.75668841"
                        y3="1.91938841"
                        z3="1.37791419"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.13669508"
                        y3="0.04730856"
                        z3="0.28379166"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.5251382"
                        y3="0.31325463"
                        z3="0.36779424"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.38449363"
                        y3="-0.6833201"
                        z3="-0.19465046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.29780231"
                        y3="0.29427449"
                        z3="0.43776272"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91965061"
                        y3="0.83155152"
                        z3="0.7390437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10106842"
                        y3="1.46651432"
                        z3="0.95253228"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.78319661"
                        y3="-0.52985263"
                        z3="-0.17593521"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.50710708"
                        y3="1.61815396"
                        z3="0.96775587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34578833"
                        y3="0.63095272"
                        z3="0.40956514"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.57120763"
                        y3="-0.65487383"
                        z3="-0.58379553"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37263853"
                        y3="0.80609726"
                        z3="1.20953718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.89314625"
                        y3="-1.09559099"
                        z3="-0.81177416"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.69157588"
                        y3="0.36222598"
                        z3="0.98413845"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.95593015"
                        y3="-0.59394601"
                        z3="-0.02503106"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.49488625"
                        y3="-2.86355683"
                        z3="-1.33414691"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.07741046"
                        y3="-0.85665898"
                        z3="-0.14712541"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.4392299"
                        y3="2.21828072"
                        z3="1.38563537"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.43655634"
                        y3="-1.29386348"
                        z3="-0.60747323"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94240189"
                        y3="2.51451348"
                        z3="1.42160046"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.43387725"
                        y3="0.75380388"
                        z3="0.42558519"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.77293807"
                        y3="-1.03118731"
                        z3="-1.2354669"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14373179"
                        y3="1.55599852"
                        z3="1.97364182"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.09542387"
                        y3="-1.82089441"
                        z3="-1.60754796"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.51241527"
                        y3="0.76081761"
                        z3="1.59024592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.98081439"
                        y3="-0.93773534"
                        z3="-0.20366805"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.097386"
                        y3="-2.49289441"
                        z3="-2.18533434"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.7663641"
                        y3="-3.60713659"
                        z3="-1.68946114"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.15933313"
                        y3="-3.32277482"
                        z3="-0.57759571"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000220407</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H13NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.69675"
                        y3="-1.78685"
                        z3="-0.74754"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.75669"
                        y3="1.91939"
                        z3="1.37791"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.1367"
                        y3="0.04731"
                        z3="0.28379"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.52514"
                        y3="0.31326"
                        z3="0.36779"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.38449"
                        y3="-0.68332"
                        z3="-0.19465"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.2978"
                        y3="0.29427"
                        z3="0.43776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.91965"
                        y3="0.83155"
                        z3="0.73904"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.10107"
                        y3="1.46651"
                        z3="0.95253"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7832"
                        y3="-0.52985"
                        z3="-0.17594"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.50711"
                        y3="1.61815"
                        z3="0.96776"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.34579"
                        y3="0.63095"
                        z3="0.40957"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.57121"
                        y3="-0.65487"
                        z3="-0.5838"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37264"
                        y3="0.8061"
                        z3="1.20954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.89315"
                        y3="-1.09559"
                        z3="-0.81177"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.69158"
                        y3="0.36223"
                        z3="0.98414"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.95593"
                        y3="-0.59395"
                        z3="-0.02503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.49489"
                        y3="-2.86356"
                        z3="-1.33415"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.07741"
                        y3="-0.85666"
                        z3="-0.14713"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.43923"
                        y3="2.21828"
                        z3="1.38564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.43656"
                        y3="-1.29386"
                        z3="-0.60747"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.9424"
                        y3="2.51451"
                        z3="1.4216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.43388"
                        y3="0.7538"
                        z3="0.42559"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.77294"
                        y3="-1.03119"
                        z3="-1.23547"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.14373"
                        y3="1.5560"
                        z3="1.97364"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.09542"
                        y3="-1.82089"
                        z3="-1.60755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.51241"
                        y3="0.76082"
                        z3="1.59025"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.98081"
                        y3="-0.93774"
                        z3="-0.20367"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.09739"
                        y3="-2.49289"
                        z3="-2.18533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.76636"
                        y3="-3.60714"
                        z3="-1.68946"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.15933"
                        y3="-3.32278"
                        z3="-0.5776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <formula concise="C14H13NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</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/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/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-31763.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=000220407-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000220407</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="30">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000172 0.000055 0.022146 0.006845</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">-1.640855e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1088.7869700853</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">196</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.696749"
                                 y3="-1.786848"
                                 z3="-0.747538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.756688"
                                 y3="1.919388"
                                 z3="1.377914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.136695"
                                 y3="0.047309"
                                 z3="0.283792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.525138"
                                 y3="0.313255"
                                 z3="0.367794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.384494"
                                 y3="-0.68332"
                                 z3="-0.19465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.297802"
                                 y3="0.294274"
                                 z3="0.437763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.919651"
                                 y3="0.831552"
                                 z3="0.739044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.101068"
                                 y3="1.466514"
                                 z3="0.952532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.783197"
                                 y3="-0.529853"
                                 z3="-0.175935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.507107"
                                 y3="1.618154"
                                 z3="0.967756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.345788"
                                 y3="0.630953"
                                 z3="0.409565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.571208"
                                 y3="-0.654874"
                                 z3="-0.583796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.372639"
                                 y3="0.806097"
                                 z3="1.209537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.893146"
                                 y3="-1.095591"
                                 z3="-0.811774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.691576"
                                 y3="0.362226"
                                 z3="0.984138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.95593"
                                 y3="-0.593946"
                                 z3="-0.025031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.494886"
                                 y3="-2.863557"
                                 z3="-1.334147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.07741"
                                 y3="-0.856659"
                                 z3="-0.147125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.43923"
                                 y3="2.218281"
                                 z3="1.385635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.436556"
                                 y3="-1.293863"
                                 z3="-0.607473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.942402"
                                 y3="2.514513"
                                 z3="1.4216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.433877"
                                 y3="0.753804"
                                 z3="0.425585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.772938"
                                 y3="-1.031187"
                                 z3="-1.235467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.143732"
                                 y3="1.555999"
                                 z3="1.973642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.095424"
                                 y3="-1.820894"
                                 z3="-1.607548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.512415"
                                 y3="0.760818"
                                 z3="1.590246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.980814"
                                 y3="-0.937735"
                                 z3="-0.203668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.097386"
                                 y3="-2.492894"
                                 z3="-2.185334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.766364"
                                 y3="-3.607137"
                                 z3="-1.689461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.159333"
                                 y3="-3.322775"
                                 z3="-0.577596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 4.926772 0.000000 2.619455 2.345190 0.000000 2.384082 2.967614 1.416177 0.000000 1.412959 4.371964 2.411499 1.431083 0.000000 4.657515 2.428973 2.451831 3.823627 4.824887 0.000000 3.988921 1.272045 1.392178 2.526549 3.752865 1.509549 0.000000 3.692977 2.924519 2.513984 1.415493 2.453190 4.581396 3.094107 0.000000 2.502006 5.387373 3.720409 2.470891 1.407222 6.167200 4.980702 2.844025 0.000000 4.220624 4.294056 3.780878 2.447635 2.812158 5.977501 4.501915 1.414274 2.449120 0.000000 3.768562 5.350984 4.251226 2.838793 2.437019 6.652175 5.279550 2.455961 1.416612 1.410507 0.000000 4.418556 3.710474 2.928909 4.315420 4.971039 1.420991 2.585925 5.356375 6.368708 6.672322 7.105276 0.000000 6.020980 2.847976 3.707855 4.993961 6.110211 1.418757 2.497831 5.519390 7.410147 6.931724 7.761749 2.448014 0.000000 5.632840 4.870544 4.329677 5.721366 6.321359 2.457273 3.867892 6.753352 7.723380 8.080525 8.506036 1.411993 2.823658 0.000000 6.959017 4.250077 4.888953 6.247384 7.249378 2.456277 3.808905 6.881894 8.600195 8.294337 9.059597 2.826459 1.409759 2.447043 0.000000 6.797291 5.091045 5.142121 6.556033 7.342927 2.840556 4.348264 7.416357 8.740665 8.803522 9.392082 2.450067 2.447670 1.414257 1.415122 0.000000 1.463023 6.387846 4.080678 3.732177 2.462534 6.006781 5.441600 4.912587 2.906437 5.138977 4.321802 5.577331 7.373231 6.648724 8.211295 7.898074 0.000000 2.091265 3.239383 1.024055 2.049878 2.468456 2.568439 2.084400 3.369294 3.874522 4.496267 4.699742 2.539769 3.932407 3.880553 4.904688 4.887114 3.471796 0.000000 4.545085 2.216180 2.761118 2.161598 3.436585 4.308790 2.811657 1.091220 3.935089 2.193374 3.452594 5.311995 5.017904 6.651661 6.418171 7.127178 5.859753 3.755637 0.000000 2.787328 6.421567 4.591503 3.465592 2.180400 6.997591 5.917723 3.937995 1.093990 3.438759 2.178881 7.036876 8.288238 8.334566 9.412686 9.436520 2.600399 4.558394 5.029075 0.000000 5.315056 4.736827 4.676014 3.434998 3.907106 6.696084 5.190164 2.169986 3.441748 1.094950 2.175944 7.516232 7.514884 8.911600 8.908944 9.536014 6.213942 5.475818 2.520896 4.343392 0.000000 4.668753 6.370919 5.345968 3.933912 3.427645 7.745333 6.361731 3.448658 2.175855 2.180251 1.095119 8.190519 8.841495 9.588779 10.148404 10.486543 4.981930 5.770258 4.361604 2.500959 2.513293 0.000000 3.584386 4.070432 2.667958 3.905800 4.299832 2.198187 2.845451 5.102330 5.678431 6.304925 6.550393 1.097051 3.451478 2.163087 3.922588 3.433333 4.645604 2.022316 5.267565 6.246694 7.231674 7.608119 0.000000 6.481489 2.486950 3.986595 5.091317 6.346442 2.160202 2.644918 5.344025 7.546774 6.726762 7.706812 3.428736 1.094810 3.918047 2.190898 3.449785 7.891005 4.440822 4.667752 8.499684 7.171945 8.753021 4.344075 0.000000 5.855770 5.835225 4.997818 6.328292 6.729019 3.447996 4.756837 7.467099 8.111040 8.732567 9.018556 2.175064 3.919116 1.095553 3.440675 2.179503 6.677880 4.382582 7.477063 8.606544 9.621753 10.078208 2.481133 5.013387 0.000000 7.995491 4.899419 5.841948 7.156944 8.223902 3.446682 4.671513 7.672666 9.549536 9.081536 9.929503 3.921905 2.173852 3.440638 1.095454 2.180408 9.263101 5.930765 7.105732 10.393926 9.617560 11.008079 5.017930 2.527838 4.347296 0.000000 7.743498 6.160848 6.215452 7.630915 8.369181 3.936224 5.443754 8.510818 9.772566 9.895729 10.463056 3.442371 3.441028 2.180153 2.182411 1.095668 8.764945 5.904231 8.218478 10.431274 10.631544 11.556489 4.333539 4.359865 2.511084 2.514480 0.000000 2.127802 6.857030 4.616807 4.106689 2.783091 6.614907 5.978337 5.149346 2.891635 5.197169 4.248580 6.170591 8.016839 7.259935 8.880608 8.551539 1.106760 4.112285 6.139745 2.391798 6.228816 4.776729 5.172900 8.523038 7.247202 9.948383 9.421212 0.000000 2.050736 6.805664 4.461449 4.433956 3.341444 6.021921 5.728374 5.730104 3.978449 6.115117 5.387091 5.362171 7.368187 6.253659 8.037970 7.552409 1.099956 3.652866 6.595356 3.694842 7.203363 6.077983 4.400942 8.011575 6.128453 9.100337 8.327788 1.805283 0.000000 2.127699 6.829313 4.608231 4.096959 2.777363 6.625279 5.969094 5.137948 2.889801 5.188626 4.244305 6.321142 7.931462 7.399503 8.812208 8.579588 1.106680 4.091887 6.125058 2.397639 6.219639 4.774769 5.478272 8.368983 7.479836 9.827232 9.453599 1.810348 1.804846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H13NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.814597"
                                 y3="1.888013"
                                 z3="0.147758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.822683"
                                 y3="-2.268915"
                                 z3="-0.04663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.164871"
                                 y3="-0.14304"
                                 z3="0.026227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.541095"
                                 y3="-0.475043"
                                 z3="-0.010387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.449248"
                                 y3="0.629082"
                                 z3="0.054144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.279565"
                                 y3="-0.325449"
                                 z3="-0.027926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.92994"
                                 y3="-1.00163"
                                 z3="-0.022452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.061419"
                                 y3="-1.787987"
                                 z3="-0.105573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.841424"
                                 y3="0.426502"
                                 z3="0.021301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.461119"
                                 y3="-1.98751"
                                 z3="-0.140259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.348198"
                                 y3="-0.892667"
                                 z3="-0.077504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.484368"
                                 y3="1.029303"
                                 z3="-0.404643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.399308"
                                 y3="-1.117352"
                                 z3="0.335307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.783486"
                                 y3="1.582442"
                                 z3="-0.397197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.695457"
                                 y3="-0.563015"
                                 z3="0.346672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.891567"
                                 y3="0.790817"
                                 z3="-0.01561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.664718"
                                 y3="3.075683"
                                 z3="0.232428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.007116"
                                 y3="0.861166"
                                 z3="0.129568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.362411"
                                 y3="-2.624903"
                                 z3="-0.147056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.532214"
                                 y3="1.273389"
                                 z3="0.070353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.853238"
                                 y3="-3.0071"
                                 z3="-0.215065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.431058"
                                 y3="-1.053972"
                                 z3="-0.10363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.649492"
                                 y3="1.655321"
                                 z3="-0.743177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.222781"
                                 y3="-2.165753"
                                 z3="0.596652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.932702"
                                 y3="2.625329"
                                 z3="-0.697796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.551505"
                                 y3="-1.183105"
                                 z3="0.634233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.898624"
                                 y3="1.22244"
                                 z3="-0.010337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.29323"
                                 y3="3.179595"
                                 z3="-0.672609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.971567"
                                 y3="3.926744"
                                 z3="0.304132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.307909"
                                 y3="3.040305"
                                 z3="1.132313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                        </bondArray>
                        <formula concise="C14H13NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1552999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9642687 0.2456645 0.1976136</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= 8256 NPrTT= 42591 LenC2= 7320 LenP2D= 24102.</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= 196 RedAO= T EigKep= 6.18D-04 NBF= 196</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196</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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-745.245520046363</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.145960940310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099559106053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.419046598900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273085658590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.476449756955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057403158055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.525189974674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048740217719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.529844971675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004654997002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530469041282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000624069607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530531664961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062623679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530539139288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007474328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530614887689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075748401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530614826363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530615125325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530615165292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530615190242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530615192337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530615192359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-745.530615192366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-745.530615192</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">7.418086569434e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.914676259855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.338550017634e+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=190329593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      136534 IEndB=      136534 NGot=   402653184 MDV=   216146180</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   216146180 LenY=   216107323</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=  19306 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652684 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=190202043.</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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 6.19D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 1.50D+02 1.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 5.41D-01 9.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.22D-04 1.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 4.31D-08 1.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 4.77D-12 2.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 1.17D-15 2.98D-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 443 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 174.47 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">269.821 9.185 180.817 5.585 -6.118 72.765</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">463.888 8.134 390.554 14.912 -18.263 112.266</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">PT1582.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 22:18:07 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.80837 -18.73294 -14.03717 -10.00387 -9.96986 -9.96409 -9.95236 -9.92494 -9.92066 -9.91691 -9.91661 -9.91356 -9.91090 -9.91032 -9.90568 -9.90010 -9.89827 -0.98224 -0.94599 -0.85952 -0.78597 -0.77079 -0.70405 -0.68910 -0.68342 -0.67375 -0.64014 -0.59711 -0.56184 -0.55322 -0.54069 -0.51554 -0.50093 -0.48169 -0.46295 -0.43639 -0.42569 -0.42144 -0.41260 -0.40624 -0.39880 -0.38900 -0.38196 -0.37907 -0.37673 -0.35348 -0.34542 -0.33645 -0.32332 -0.31912 -0.31393 -0.30694 -0.29566 -0.28267 -0.26847 -0.23630 -0.23221 -0.21281 -0.20214 -0.18508</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.07758 -0.04617 -0.03111 -0.02540 0.01705 0.02259 0.07857 0.08630 0.09298 0.09963 0.10867 0.11493 0.12492 0.13377 0.13501 0.14366 0.15454 0.15745 0.15979 0.16212 0.17099 0.17954 0.18760 0.19735 0.20585 0.21160 0.22056 0.23287 0.24650 0.25302 0.25710 0.26139 0.27056 0.27825 0.28120 0.28758 0.29317 0.29691 0.29934 0.31709 0.33021 0.33527 0.34132 0.35010 0.35065 0.35737 0.36257 0.36847 0.37340 0.38015 0.38632 0.38915 0.39749 0.40027 0.40506 0.41160 0.41408 0.42183 0.42359 0.43641 0.43776 0.45381 0.46506 0.46829 0.48629 0.48686 0.50740 0.51876 0.53579 0.57325 0.57752 0.60363 0.61316 0.61570 0.61987 0.62682 0.63335 0.64426 0.66409 0.70046 0.70607 0.72124 0.76005 0.76510 0.78909 0.81757 0.82502 0.84414 0.87265 0.90258 0.91600 0.92481 0.93452 0.94891 0.95976 0.97763 0.99430 1.01990 1.03123 1.03446 1.04358 1.05743 1.09523 1.10816 1.12541 1.14976 1.15919 1.18387 1.20992 1.22990 1.28212 1.29210 1.33516 1.35587 1.44090 1.47679 1.50873 1.72213 1.77284 22.25645 22.32678 22.49508 22.50299 22.54724 22.55131 22.58670 22.58885 22.65898 22.66577 22.67179 22.67854 22.76810 22.77727 31.51666 41.54427 41.56845</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.326615 -0.272961 -0.469832 0.325677 0.168048 0.250961 0.131981 -0.324324 -0.323511 -0.234650 -0.249569 -0.350773 -0.342568 -0.241706 -0.225129 -0.228033 -0.527251 0.354333 0.312108 0.238216 0.227533 0.225216 0.218899 0.275062 0.228465 0.231983 0.231974 0.226818 0.241689 0.227960</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.326615 -0.272961 -0.115499 0.325677 0.168048 0.250961 0.131981 -0.012216 -0.085295 -0.007117 -0.024354 -0.131875 -0.067507 -0.013240 0.006854 0.003941 0.169216</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">-3.94113419e-01 1.98854209e+00 1.03893913e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69821198e+02 9.18451432e+00 1.80816631e+02 5.58453642e+00 -6.11824583e+00 7.27652615e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.9648 -2.2009 -0.0010 -0.0007 -0.0004 8.2650 29.5557 43.0026 66.4032</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">29.3303 42.9755 66.3862 82.2927 101.0650 153.3482 175.0894 203.4399 214.5786 246.5664 286.4208 311.6966 318.1420 401.8244 416.5526 455.4003 465.4700 493.6335 542.2730 559.1790 581.9542 614.5563 670.4994 684.5057 698.9212 719.5412 743.7079 748.0442 754.8955 790.9133 829.9919 854.4804 854.9194 870.6592 935.3544 938.8163 984.0954 987.2437 989.1987 996.0501 1005.7852 1024.7788 1039.6871 1079.7709 1088.4361 1116.6354 1117.3992 1151.9718 1173.1262 1173.5108 1192.6295 1199.0518 1250.6908 1257.9144 1303.7255 1321.4745 1384.5955 1394.0889 1426.7911 1434.0142 1449.9054 1465.7306 1466.6949 1477.9028 1488.0432 1518.5591 1571.7765 1602.6354 1603.7699 1610.3891 1614.0435 2967.3073 3057.8045 3117.8988 3126.0648 3131.5634 3136.2030 3144.7874 3154.1329 3157.9728 3169.6289 3169.8371 3196.2327 3509.2576</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.7616 5.7033 4.7483 4.2283 4.1981 4.4747 3.7339 2.5767 3.9486 1.7344 4.0045 4.1560 5.9812 2.8314 5.2319 3.8536 4.0960 5.4318 5.3346 3.7581 6.4272 6.4229 5.9535 4.9059 1.4809 1.5492 2.4105 5.5367 1.2540 2.4732 5.1005 1.3102 1.3676 6.0620 1.4465 1.3477 1.4229 1.3009 5.3648 8.4307 1.3431 2.5199 2.0990 2.2001 2.0141 1.9893 1.2576 1.4058 1.0598 1.0751 1.1336 2.2722 3.6055 1.7792 1.7453 1.3976 8.7108 6.1887 1.6776 2.0876 1.7190 1.4495 1.1507 1.4288 1.9856 2.4233 6.1831 5.5398 7.5281 5.3246 5.9112 1.0323 1.1044 1.0871 1.1002 1.0872 1.0858 1.0921 1.0915 1.0957 1.0996 1.0984 1.0953 1.0756</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0019 0.0062 0.0123 0.0169 0.0253 0.0620 0.0674 0.0628 0.1071 0.0621 0.1936 0.2379 0.3567 0.2694 0.5349 0.4709 0.5229 0.7798 0.9242 0.6923 1.2825 1.4292 1.5770 1.3543 0.4262 0.4726 0.7855 1.8254 0.4210 0.9115 2.0702 0.5636 0.5889 2.7075 0.7456 0.6999 0.8119 0.7470 3.0929 4.9281 0.8005 1.5592 1.3368 1.5113 1.4059 1.4614 0.9252 1.0991 0.8594 0.8723 0.9500 1.9248 3.3229 1.6587 1.7478 1.4379 9.8391 7.0865 2.0122 2.5294 2.1292 1.8348 1.4584 1.8387 2.5904 3.2924 8.9998 8.3833 11.4083 8.1357 9.0731 5.3553 6.0839 6.2265 6.3346 6.2816 6.2923 6.3636 6.3977 6.4384 6.5088 6.5028 6.5924 7.8045</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.0614 2.1811 0.6126 0.6177 7.9590 3.0540 2.5709 0.3665 2.1267 1.0709 5.2957 1.5052 5.2254 0.0919 0.9109 4.1442 9.8996 1.3794 17.7471 2.0210 10.6294 0.8430 7.7961 3.5106 38.1805 54.6966 17.9390 8.5420 175.4077 14.2091 2.3074 0.0276 1.6108 17.9101 1.8349 8.9732 1.5655 4.0623 0.4643 54.4100 1.7459 9.0258 22.3989 8.5317 34.1085 28.2043 0.2191 0.1736 2.3679 3.1803 9.6604 61.3129 69.0853 88.4066 52.2942 12.2646 0.8064 64.7301 79.1540 11.0964 72.3346 71.5898 31.3292 28.8657 32.2997 518.7798 65.0461 45.7460 20.9068 19.5255 21.5131 68.1857 42.4561 10.3921 18.8270 1.7470 1.0006 23.1056 22.2738 17.1281 43.8236 1.9205 7.6912 41.1076</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        id="a2"
                        x3="-0.756688"
                        y3="1.919388"
                        z3="1.377914"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.136695"
                        y3="0.047309"
                        z3="0.283792"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.525138"
                        y3="0.313255"
                        z3="0.367794"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.384494"
                        y3="-0.68332"
                        z3="-0.19465"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.297802"
                        y3="0.294274"
                        z3="0.437763"/>
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                        x3="-0.919651"
                        y3="0.831552"
                        z3="0.739044"/>
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                        x3="2.101068"
                        y3="1.466514"
                        z3="0.952532"/>
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                        id="a9"
                        x3="3.783197"
                        y3="-0.529853"
                        z3="-0.175935"/>
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                        id="a10"
                        x3="3.507107"
                        y3="1.618154"
                        z3="0.967756"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.345788"
                        y3="0.630953"
                        z3="0.409565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.571208"
                        y3="-0.654874"
                        z3="-0.583796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.372639"
                        y3="0.806097"
                        z3="1.209537"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.893146"
                        y3="-1.095591"
                        z3="-0.811774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.691576"
                        y3="0.362226"
                        z3="0.984138"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.95593"
                        y3="-0.593946"
                        z3="-0.025031"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.494886"
                        y3="-2.863557"
                        z3="-1.334147"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.07741"
                        y3="-0.856659"
                        z3="-0.147125"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.43923"
                        y3="2.218281"
                        z3="1.385635"/>
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                        id="a20"
                        x3="4.436556"
                        y3="-1.293863"
                        z3="-0.607473"/>
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                        id="a21"
                        x3="3.942402"
                        y3="2.514513"
                        z3="1.4216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.433877"
                        y3="0.753804"
                        z3="0.425585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.772938"
                        y3="-1.031187"
                        z3="-1.235467"/>
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                        id="a24"
                        x3="-3.143732"
                        y3="1.555999"
                        z3="1.973642"/>
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                        id="a25"
                        x3="-4.095424"
                        y3="-1.820894"
                        z3="-1.607548"/>
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                        id="a26"
                        x3="-5.512415"
                        y3="0.760818"
                        z3="1.590246"/>
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                        id="a27"
                        x3="-5.980814"
                        y3="-0.937735"
                        z3="-0.203668"/>
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                        id="a28"
                        x3="3.097386"
                        y3="-2.492894"
                        z3="-2.185334"/>
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                        id="a29"
                        x3="1.766364"
                        y3="-3.607137"
                        z3="-1.689461"/>
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                        id="a30"
                        x3="3.159333"
                        y3="-3.322775"
                        z3="-0.577596"/>
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               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1552999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H13NO2/c1-17-13-10-6-5-9-12(13)15-14(16)11-7-3-2-4-8-11/h2-10,15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,14,15,10,11,12,13,8,9,6,4,5,7,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s1s4;;s2s3s6;s4;s5;s8;s9s10;s6;s6;s12;s13;s14s15;s1;s3;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
