<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230495</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.53645"
                        y3="-1.76615"
                        z3="1.53779"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.43709"
                        y3="0.93081"
                        z3="0.23901"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.25655"
                        y3="-0.92923"
                        z3="-0.52826"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.05056"
                        y3="-1.31834"
                        z3="0.2491"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.61274"
                        y3="-0.81888"
                        z3="0.46887"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.95115"
                        y3="-0.15664"
                        z3="-0.14424"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14243"
                        y3="-2.47449"
                        z3="-0.74267"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27913"
                        y3="-0.23072"
                        z3="1.74113"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.55225"
                        y3="-0.45942"
                        z3="-0.3295"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.96525"
                        y3="0.13041"
                        z3="0.90101"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9897"
                        y3="0.23377"
                        z3="1.94934"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64358"
                        y3="0.6022"
                        z3="-1.28326"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.08914"
                        y3="0.14889"
                        z3="0.61278"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.29965"
                        y3="0.5875"
                        z3="1.04287"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.48636"
                        y3="-0.58273"
                        z3="-1.4090"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47426"
                        y3="1.66002"
                        z3="-1.66001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.91651"
                        y3="1.20964"
                        z3="0.23206"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.17338"
                        y3="0.45004"
                        z3="-0.02416"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7760"
                        y3="-0.13722"
                        z3="-1.26346"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.61127"
                        y3="1.96534"
                        z3="-0.9037"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.43482"
                        y3="0.84469"
                        z3="-0.8061"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49643"
                        y3="-3.31295"
                        z3="-0.46086"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.81976"
                        y3="-2.16136"
                        z3="-1.74707"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1731"
                        y3="-2.84106"
                        z3="-0.82116"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05971"
                        y3="-0.1714"
                        z3="2.50296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.28238"
                        y3="0.68742"
                        z3="2.89603"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.75461"
                        y3="0.36957"
                        z3="-1.87158"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.32256"
                        y3="-0.44519"
                        z3="1.49985"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1383"
                        y3="-2.6262"
                        z3="1.77582"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.63402"
                        y3="1.04048"
                        z3="1.97326"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.14218"
                        y3="-1.03797"
                        z3="-2.34054"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.23438"
                        y3="2.24856"
                        z3="-2.54347"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.79957"
                        y3="1.44553"
                        z3="0.82278"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.48744"
                        y3="-0.22871"
                        z3="-2.07933"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.25602"
                        y3="2.79047"
                        z3="-1.19921"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.30859"
                        y3="1.29415"
                        z3="-0.31468"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.12996"
                        y3="1.43502"
                        z3="-1.67471"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.62782"
                        y3="-0.20016"
                        z3="-1.06469"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C18H17NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17550.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=000230495.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230495</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 29 18 21 5 9 5 6 7 8 12 13 22 23 24 11 25 10 15 11 14 26 16 27 17 28 18 30 19 31 20 32 20 33 19 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4482 0.9772 1.3774 1.4475 1.3274 1.3925 1.5379 1.5216 1.526 1.4408 1.4028 1.4005 1.0953 1.1004 1.0967 1.3671 1.0923 1.4257 1.4329 1.4358 1.4176 1.0898 1.3968 1.0911 1.3981 1.0928 1.386 1.0875 1.3722 1.0925 1.3993 1.0883 1.3979 1.0883 1.4278 1.0864 1.0881 1.0986 1.0936 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 18 5 1 1 1 5 5 6 3 3 4 4 4 12 4 4 4 22 22 23 5 5 11 3 3 10 9 9 11 8 8 10 6 6 16 6 6 17 10 10 18 9 9 19 12 12 20 13 13 20 2 2 14 15 15 18 16 16 17 2 2 2 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">29 21 9 5 6 7 6 7 7 4 8 8 12 13 13 22 23 24 23 24 24 11 25 25 10 15 15 11 14 14 10 26 26 16 27 27 17 28 28 18 30 30 19 31 31 20 32 32 20 33 33 14 19 19 18 34 34 17 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.6221 118.2728 118.2986 106.6753 105.5169 108.8958 110.0197 113.2794 112.0107 118.5489 123.0662 118.3753 119.5462 120.514 119.936 112.1623 111.097 110.8739 106.2435 108.4702 107.779 119.214 118.2003 122.5852 122.1625 118.036 119.8015 117.5907 119.5014 122.9079 119.6668 121.5322 118.8006 119.8877 120.074 120.0378 119.9459 119.5843 120.4698 118.9718 120.6202 120.408 120.3221 118.2219 121.4559 120.179 119.8297 119.9913 120.1439 119.7898 120.0663 113.3693 124.3827 122.248 119.1552 120.5641 120.2807 119.9076 120.0113 120.0811 101.5904 110.4393 110.4412 110.8641 110.8739 112.1573</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">29 29 29 21 21 18 18 18 9 9 5 5 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 3 3 4 4 4 4 13 13 4 4 12 12 5 5 25 25 3 3 15 15 3 3 10 10 9 9 14 14 9 9 11 11 6 6 27 27 6 6 28 28 10 10 30 30 9 9 31 31 12 12 32 32 13 13 33 33 2 2 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">4 4 4 18 18 21 21 21 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">5 6 7 14 19 36 37 38 4 8 10 15 3 8 3 8 3 8 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 11 25 11 25 16 27 16 27 17 28 17 28 10 26 10 26 11 14 11 14 19 31 19 31 8 26 8 26 18 30 18 30 20 32 20 32 20 33 20 33 2 19 2 19 18 34 18 34 17 35 17 35 16 35 16 35 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-75.0714 167.9243 47.5168 -179.772 0.2702 179.9035 62.2303 -62.4113 179.1761 0.3214 -0.0303 179.9304 149.5342 -31.5567 -96.4889 82.4203 29.7389 -151.352 172.6899 -8.0235 57.9742 -122.7392 -68.9666 110.32 -63.5751 177.6818 57.854 54.9433 -63.7997 176.3724 -179.8936 61.3633 -58.4646 -0.3558 179.4071 -179.2124 0.5505 179.2302 -1.0426 -0.0605 179.6667 -179.2889 0.7997 -0.0051 -179.9165 0.0848 179.86 -179.6672 0.108 -0.2187 179.8722 179.8212 -0.0879 -179.8979 0.0846 0.0638 -179.9537 0.1814 -179.6 -179.9128 0.3058 0.0642 179.9822 -179.8399 0.0781 0.0608 179.958 -179.6665 0.2307 0.0708 -179.9328 179.9814 -0.0222 -179.9752 -0.0164 0.1067 -179.9345 -0.0156 -179.9972 -179.9976 0.0208 0.0047 179.9506 -179.8923 0.0535 -0.0707 179.9834 179.9329 -0.0129 179.9459 -0.0725 -0.0082 179.9734</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11068 LenP2D= 35510.</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= 244 RedAO= T EigKep= 4.55D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 7 out of a maximum of 209</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="108">0.00272 0.00368 0.00426 0.00587 0.01064 0.01417 0.01676 0.01703 0.01766 0.01806 0.01906 0.01915 0.01946 0.01990 0.02027 0.02044 0.02068 0.02081 0.02098 0.02100 0.02106 0.02110 0.02110 0.02113 0.02114 0.02118 0.02151 0.02210 0.02468 0.05561 0.05630 0.05715 0.07312 0.09388 0.09899 0.10618 0.13532 0.15809 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16060 0.16132 0.16280 0.16744 0.17269 0.18160 0.21828 0.22027 0.22035 0.22549 0.23412 0.23521 0.24080 0.24693 0.24881 0.26029 0.26625 0.27254 0.28179 0.28478 0.29771 0.32222 0.33519 0.33853 0.34044 0.34248 0.34294 0.34405 0.34508 0.34539 0.34644 0.34710 0.34830 0.34851 0.35010 0.35021 0.35056 0.35202 0.35340 0.37617 0.38963 0.39060 0.39518 0.39875 0.41364 0.41763 0.41924 0.42395 0.44692 0.45530 0.45762 0.45906 0.46890 0.47394 0.50131 0.50326 0.51136 0.53701 0.57488</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29904839D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093943 0.00000079</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000073 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.80516 1.87232 2.65129 2.76912 2.54523 2.62564 2.91934 2.91236 2.91940 2.72058 2.68031 2.67426 2.09146 2.07990 2.08463 2.62977 2.06528 2.74093 2.69827 2.71598 2.69026 2.07163 2.66738 2.07190 2.67263 2.06518 2.65000 2.06936 2.64048 2.06816 2.67395 2.07126 2.67049 2.07159 2.71078 2.06728 2.07120 2.07823 2.09231 2.09240 1.88183 2.06069 2.06686 1.89525 1.85415 1.90887 1.91778 1.95323 1.93154 2.05947 2.14238 2.08098 2.08447 2.11597 2.08241 1.93101 1.93337 1.90548 1.87018 1.91091 1.91257 2.08501 2.06775 2.13041 2.14042 2.07146 2.07130 2.04157 2.08929 2.15232 2.09010 2.10788 2.08520 2.10119 2.08761 2.09431 2.09772 2.07423 2.11124 2.09821 2.10814 2.07684 2.11309 2.05527 2.11483 2.09827 2.08971 2.09519 2.10156 2.08768 2.09394 2.02101 2.15976 2.10242 2.09206 2.08622 2.10490 2.08520 2.09833 2.09965 1.83167 1.94535 1.94523 1.91248 1.91250 1.91481 -1.23329 2.98797 0.90271 -3.14144 0.00077 3.14025 1.07155 -1.07427 3.11911 0.00636 -0.00262 3.13946 2.59003 -0.57936 -1.67201 1.44179 0.48119 -2.68820 3.01589 -0.15341 0.96894 -2.20036 -1.19692 1.91697 -1.09047 3.12132 1.01366 1.01045 -1.06095 3.11458 -3.12733 1.08446 -1.02320 -0.00379 3.13214 -3.11620 0.01973 3.10940 -0.04474 -0.00503 3.12403 -3.11110 0.03047 0.00282 -3.13880 -0.00271 3.13552 -3.13842 -0.00020 -0.00350 3.14031 3.13760 -0.00178 -3.14125 -0.00128 0.00082 3.14079 0.00602 -3.13224 -3.13787 0.00705 0.00178 -3.14130 -3.13745 0.00266 0.00322 3.14053 -3.12578 0.01152 0.00121 -3.14145 -3.14037 0.00016 3.14138 -0.00080 0.00125 -3.14094 0.00016 3.14138 -3.13976 0.00147 0.00082 3.13965 -3.13646 0.00237 -0.00304 3.14132 3.13963 0.00080 3.14077 -0.00045 -0.00018 -3.14140</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">-0.00004 0.00004 -0.00003 0.00001 -0.00006 0.00006 0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00008 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00007 0.00002 -0.00008 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">-0.00004 -0.00009 -0.00010 0.00006 -0.00006 0.00001 -0.00001 0.00003 -0.00006 0.00015 0.00005 0.00004 0.00001 0.00006 0.00002 -0.00002 0.00001 -0.00006 0.00003 0.00007 0.00010 0.00002 0.00008 0.00000 0.00006 0.00000 0.00004 0.00000 0.00002 0.00001 0.00004 0.00001 0.00007 0.00001 0.00009 0.00002 0.00003 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00003 -0.00012 0.00003 0.00011 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00001 0.00014 0.00017 0.00000 -0.00006 -0.00007 -0.00018 0.00000 0.00001 -0.00001 0.00004 -0.00010 0.00007 -0.00002 0.00003 0.00000 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00007 0.00003 0.00005 -0.00006 -0.00006 0.00013 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00014 -0.00017 0.00003 0.00001 0.00012 -0.00014 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00006 -0.00006 0.00011 0.00093 0.00087 0.00090 -0.00003 -0.00004 0.00000 0.00008 -0.00008 0.00011 -0.00001 0.00006 0.00002 -0.00052 -0.00040 -0.00062 -0.00050 -0.00053 -0.00041 -0.00016 -0.00023 -0.00011 -0.00018 -0.00018 -0.00025 -0.00030 -0.00043 -0.00031 -0.00034 -0.00046 -0.00034 -0.00019 -0.00031 -0.00019 -0.00002 -0.00012 -0.00015 -0.00024 -0.00003 0.00005 0.00004 0.00012 0.00008 0.00009 0.00001 0.00002 0.00001 0.00003 0.00011 0.00013 -0.00007 -0.00006 -0.00003 -0.00003 0.00006 0.00003 0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00004 -0.00006 -0.00012 -0.00015 -0.00006 -0.00005 -0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00005 0.00007 0.00005 0.00006 0.00001 0.00002 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">0.00001 0.00009 -0.00003 0.00001 -0.00007 0.00009 -0.00002 -0.00005 -0.00010 0.00006 -0.00003 -0.00006 0.00000 -0.00005 0.00012 -0.00006 0.00002 -0.00014 0.00001 0.00006 -0.00007 0.00001 -0.00006 0.00003 -0.00004 0.00002 -0.00004 0.00004 -0.00007 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00019 -0.00001 0.00001 0.00003 0.00003 0.00003 -0.00006 0.00036 -0.00002 0.00003 -0.00009 0.00010 -0.00011 0.00017 -0.00011 0.00026 0.00004 -0.00030 -0.00008 0.00002 0.00005 -0.00002 0.00010 -0.00006 0.00006 0.00006 -0.00014 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00006 0.00005 0.00007 -0.00012 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00006 0.00007 -0.00012 -0.00010 0.00022 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00010 0.00018 -0.00008 0.00008 0.00005 -0.00013 0.00001 0.00002 -0.00003 -0.00009 -0.00006 -0.00006 0.00005 0.00006 0.00010 0.00222 0.00238 0.00251 -0.00001 0.00001 0.00007 0.00010 0.00006 0.00014 -0.00008 0.00002 0.00024 -0.00009 0.00013 -0.00024 -0.00001 -0.00034 -0.00012 -0.00051 -0.00052 -0.00044 -0.00045 -0.00050 -0.00051 -0.00109 -0.00122 -0.00107 -0.00088 -0.00100 -0.00086 -0.00098 -0.00110 -0.00096 0.00006 0.00007 -0.00017 -0.00017 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00008 -0.00003 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00006 0.00011 -0.00016 -0.00010 -0.00018 -0.00013 0.00002 0.00008 -0.00007 -0.00005 -0.00013 -0.00010 0.00013 0.00004 0.00018 0.00010 -0.00003 -0.00006 0.00001 -0.00002 0.00005 -0.00006 -0.00004 -0.00015 -0.00004 -0.00007 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00009 0.00005 -0.00006 -0.00003 0.00005 0.00008 -0.00004 -0.00002 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">-0.00003 0.00000 -0.00013 0.00007 -0.00013 0.00011 -0.00003 -0.00002 -0.00016 0.00020 0.00002 -0.00002 0.00001 0.00002 0.00014 -0.00008 0.00003 -0.00020 0.00003 0.00013 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00007 0.00003 0.00028 0.00001 0.00004 0.00003 0.00003 0.00003 -0.00004 0.00035 0.00001 0.00000 -0.00020 0.00013 0.00001 0.00014 -0.00009 0.00029 -0.00001 -0.00027 -0.00009 0.00004 0.00004 0.00012 0.00027 -0.00006 0.00000 -0.00001 -0.00032 -0.00003 0.00001 0.00002 0.00002 -0.00015 0.00013 0.00002 0.00010 -0.00012 -0.00001 0.00012 -0.00011 0.00001 0.00003 -0.00003 -0.00003 0.00005 -0.00002 -0.00009 -0.00003 0.00012 -0.00018 -0.00017 0.00034 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00010 0.00017 -0.00027 0.00002 0.00002 -0.00004 -0.00012 -0.00005 -0.00005 -0.00001 0.00000 0.00020 0.00315 0.00325 0.00341 -0.00004 -0.00003 0.00007 0.00018 -0.00002 0.00025 -0.00010 0.00008 0.00026 -0.00062 -0.00027 -0.00085 -0.00051 -0.00087 -0.00053 -0.00067 -0.00074 -0.00056 -0.00064 -0.00068 -0.00076 -0.00140 -0.00164 -0.00137 -0.00122 -0.00146 -0.00119 -0.00117 -0.00142 -0.00115 0.00005 -0.00005 -0.00032 -0.00041 -0.00003 0.00002 0.00005 0.00009 0.00006 0.00017 -0.00002 0.00009 0.00003 0.00002 0.00013 0.00012 -0.00001 0.00005 -0.00019 -0.00013 -0.00012 -0.00010 0.00005 0.00007 -0.00004 -0.00004 -0.00010 -0.00010 0.00014 0.00006 0.00020 0.00012 -0.00006 -0.00012 -0.00011 -0.00017 0.00000 -0.00011 -0.00011 -0.00021 -0.00005 -0.00006 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00010 0.00005 -0.00001 0.00004 0.00010 0.00014 -0.00003 0.00000 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.80512 1.87232 2.65116 2.76919 2.54510 2.62575 2.91931 2.91234 2.91925 2.72079 2.68033 2.67424 2.09146 2.07992 2.08477 2.62969 2.06531 2.74073 2.69830 2.71611 2.69029 2.07167 2.66740 2.07193 2.67265 2.06521 2.65000 2.06940 2.64044 2.06816 2.67399 2.07128 2.67056 2.07162 2.71106 2.06729 2.07124 2.07827 2.09234 2.09243 1.88180 2.06105 2.06687 1.89525 1.85395 1.90899 1.91779 1.95338 1.93145 2.05977 2.14237 2.08070 2.08439 2.11602 2.08245 1.93113 1.93364 1.90542 1.87018 1.91091 1.91225 2.08498 2.06776 2.13043 2.14044 2.07131 2.07143 2.04160 2.08939 2.15220 2.09009 2.10800 2.08509 2.10120 2.08764 2.09428 2.09769 2.07428 2.11122 2.09811 2.10811 2.07696 2.11291 2.05510 2.11518 2.09823 2.08973 2.09522 2.10156 2.08768 2.09394 2.02105 2.15977 2.10237 2.09216 2.08640 2.10463 2.08522 2.09835 2.09961 1.83156 1.94530 1.94519 1.91247 1.91250 1.91501 -1.23014 2.99122 0.90612 -3.14147 0.00074 3.14032 1.07172 -1.07428 3.11936 0.00626 -0.00254 3.13972 2.58941 -0.57964 -1.67286 1.44128 0.48032 -2.68873 3.01522 -0.15415 0.96838 -2.20100 -1.19760 1.91621 -1.09187 3.11968 1.01229 1.00923 -1.06241 3.11339 -3.12850 1.08304 -1.02435 -0.00374 3.13209 -3.11652 0.01932 3.10937 -0.04472 -0.00498 3.12412 -3.11104 0.03064 0.00280 -3.13871 -0.00268 3.13554 -3.13830 -0.00008 -0.00352 3.14035 3.13741 -0.00191 -3.14137 -0.00137 0.00086 3.14086 0.00598 -3.13228 -3.13798 0.00695 0.00192 -3.14124 -3.13724 0.00278 0.00316 3.14040 -3.12589 0.01135 0.00120 -3.14156 -3.14047 -0.00005 3.14133 -0.00087 0.00128 -3.14092 0.00019 3.14138 -3.13976 0.00144 0.00087 3.13965 -3.13636 0.00242 -0.00304 3.14136 3.13972 0.00095 3.14074 -0.00045 -0.00020 -3.14139</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">0.000083 0.000017 0.004892 0.000939</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.258756e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 29 18 21 5 9 5 6 7 8 12 13 22 23 24 11 25 10 15 11 14 26 16 27 17 28 18 30 19 31 20 32 20 33 19 34 35 36 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4844 0.9908 1.403 1.4654 1.3469 1.3894 1.5448 1.5412 1.5449 1.4397 1.4184 1.4152 1.1068 1.1006 1.1031 1.3916 1.0929 1.4504 1.4279 1.4372 1.4236 1.0963 1.4115 1.0964 1.4143 1.0928 1.4023 1.0951 1.3973 1.0944 1.415 1.0961 1.4132 1.0962 1.4345 1.094 1.096 1.0998 1.1072 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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 =   -0.0001|-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 =    0.0001|-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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 18 5 1 1 1 5 5 6 3 3 4 4 4 12 4 4 4 22 22 23 5 5 11 3 3 10 9 9 11 8 8 10 6 6 16 6 6 17 10 10 18 9 9 19 12 12 20 13 13 20 2 2 14 15 15 18 16 16 17 2 2 2 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">29 21 9 5 6 7 6 7 7 4 8 8 12 13 13 22 23 24 23 24 24 11 25 25 10 15 15 11 14 14 10 26 26 16 27 27 17 28 28 18 30 30 19 31 31 20 32 32 20 33 33 14 19 19 18 34 34 17 35 35 36 37 38 37 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">107.821 118.069 118.4223 108.5896 106.235 109.3699 109.8808 111.9119 110.6693 117.9991 122.7493 119.2312 119.4316 121.2364 119.3132 110.6389 110.7737 109.176 107.1535 109.4874 109.5822 119.4621 118.4736 122.0635 122.6372 118.686 118.6768 116.9735 119.7077 123.3186 119.7541 120.7724 119.4732 120.3895 119.6112 119.9953 120.1903 118.8446 120.9651 120.2184 120.7877 118.9939 121.0709 117.7581 121.1709 120.2222 119.7318 120.0456 120.4108 119.6151 119.9741 115.7952 123.745 120.4598 119.8663 119.5318 120.6018 119.4734 120.2254 120.301 104.9471 111.4602 111.4536 109.5771 109.5782 109.7104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="92">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">29 29 29 21 21 18 18 18 9 9 5 5 1 1 6 6 7 7 1 1 5 5 7 7 1 1 1 5 5 5 6 6 6 3 3 4 4 4 4 13 13 4 4 12 12 5 5 25 25 3 3 15 15 3 3 10 10 9 9 14 14 9 9 11 11 6 6 27 27 6 6 28 28 10 10 30 30 9 9 31 31 12 12 32 32 13 13 33 33 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 4 18 18 21 21 21 5 5 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">5 6 7 14 19 36 37 38 4 8 10 15 3 8 3 8 3 8 12 13 12 13 12 13 22 23 24 22 23 24 22 23 24 11 25 11 25 16 27 16 27 17 28 17 28 10 26 10 26 11 14 11 14 19 31 19 31 8 26 8 26 18 30 18 30 20 32 20 32 20 33 20 33 2 19 2 19 18 34 18 34 17 35 17 35 16 35 16 35 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-70.6624 171.1979 51.7215 -179.9911 0.0441 179.9231 61.3951 -61.5509 178.7118 0.3643 -0.1501 179.8779 148.3975 -33.1951 -95.799 82.6084 27.5699 -154.0227 172.7978 -8.7897 55.5159 -126.0716 -68.5782 109.8343 -62.4793 178.8384 58.0784 57.8946 -60.7877 178.4522 -179.1826 62.1351 -58.6249 -0.217 179.4586 -178.545 1.1306 178.1553 -2.5632 -0.288 178.9935 -178.253 1.7459 0.1613 -179.8398 -0.155 179.6519 -179.8185 -0.0116 -0.2008 179.9262 179.7712 -0.1018 -179.9802 -0.0731 0.0467 179.9538 0.3451 -179.4643 -179.7869 0.4037 0.1021 -179.9831 -179.7624 0.1524 0.1847 179.9389 -179.0941 0.6601 0.0691 -179.992 -179.9298 0.009 179.988 -0.0459 0.0716 -179.9623 0.0091 179.9881 -179.8949 0.0841 0.0473 179.889 -179.7062 0.1355 -0.1739 179.9845 179.8875 0.0459 179.9529 -0.0259 -0.0104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.536454"
                                 y3="-1.766151"
                                 z3="1.537793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.437089"
                                 y3="0.930814"
                                 z3="0.239009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.256554"
                                 y3="-0.929232"
                                 z3="-0.52826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.050556"
                                 y3="-1.318338"
                                 z3="0.249104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.612739"
                                 y3="-0.818875"
                                 z3="0.46887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.951147"
                                 y3="-0.156644"
                                 z3="-0.144241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.142428"
                                 y3="-2.474492"
                                 z3="-0.742674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.279131"
                                 y3="-0.230717"
                                 z3="1.741134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.552248"
                                 y3="-0.459419"
                                 z3="-0.329498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.965249"
                                 y3="0.130405"
                                 z3="0.901006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.989701"
                                 y3="0.233772"
                                 z3="1.94934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.643579"
                                 y3="0.602197"
                                 z3="-1.28326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.089143"
                                 y3="0.148894"
                                 z3="0.612776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.299649"
                                 y3="0.587503"
                                 z3="1.042875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.486359"
                                 y3="-0.582731"
                                 z3="-1.409001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.474262"
                                 y3="1.66002"
                                 z3="-1.66001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.916511"
                                 y3="1.209637"
                                 z3="0.232057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.173382"
                                 y3="0.450036"
                                 z3="-0.024157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.776002"
                                 y3="-0.137216"
                                 z3="-1.263461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.611269"
                                 y3="1.965338"
                                 z3="-0.903698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.434823"
                                 y3="0.844689"
                                 z3="-0.806096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.496432"
                                 y3="-3.312953"
                                 z3="-0.460859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.819758"
                                 y3="-2.161359"
                                 z3="-1.747069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.1731"
                                 y3="-2.841057"
                                 z3="-0.821161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.059707"
                                 y3="-0.171402"
                                 z3="2.502956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.282383"
                                 y3="0.687422"
                                 z3="2.896026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.754608"
                                 y3="0.369574"
                                 z3="-1.871578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.322557"
                                 y3="-0.445185"
                                 z3="1.499847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.138302"
                                 y3="-2.6262"
                                 z3="1.775822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.63402"
                                 y3="1.040477"
                                 z3="1.973263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.142177"
                                 y3="-1.037971"
                                 z3="-2.340544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.234375"
                                 y3="2.248559"
                                 z3="-2.543469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.799566"
                                 y3="1.445528"
                                 z3="0.822783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.487443"
                                 y3="-0.228709"
                                 z3="-2.07933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.256021"
                                 y3="2.790465"
                                 z3="-1.199212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.308588"
                                 y3="1.294153"
                                 z3="-0.314681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.129961"
                                 y3="1.435022"
                                 z3="-1.674708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.627816"
                                 y3="-0.200156"
                                 z3="-1.064692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/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">0.7372333 0.1441797 0.1389221</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7367.4624 -1027.1499 -970.1445 -120.6029 -428.1033 -50.9159 15.5377 9.7315 76.3944 -1546.2288 -1543.5133 -321.4234 -18.7958 15.7977 -23.3773</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.609212"
                                 y3="-1.844481"
                                 z3="1.580593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.510065"
                                 y3="0.953285"
                                 z3="0.219234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.247595"
                                 y3="-0.944358"
                                 z3="-0.49231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.072655"
                                 y3="-1.336667"
                                 z3="0.293056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.629511"
                                 y3="-0.836143"
                                 z3="0.524082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.977159"
                                 y3="-0.157689"
                                 z3="-0.115644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.130546"
                                 y3="-2.46073"
                                 z3="-0.765146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.284425"
                                 y3="-0.246015"
                                 z3="1.791093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.540534"
                                 y3="-0.472067"
                                 z3="-0.303193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.97827"
                                 y3="0.132991"
                                 z3="0.940217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.005912"
                                 y3="0.23414"
                                 z3="1.99375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.62297"
                                 y3="0.636725"
                                 z3="-1.236003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.172716"
                                 y3="0.127527"
                                 z3="0.585756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.319027"
                                 y3="0.59464"
                                 z3="1.06655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.475752"
                                 y3="-0.586361"
                                 z3="-1.376084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.456689"
                                 y3="1.697172"
                                 z3="-1.651623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.005062"
                                 y3="1.192288"
                                 z3="0.168973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.213233"
                                 y3="0.467666"
                                 z3="-0.006192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.788794"
                                 y3="-0.128303"
                                 z3="-1.240054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.652891"
                                 y3="1.979552"
                                 z3="-0.9505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.485442"
                                 y3="0.845782"
                                 z3="-0.869044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.492229"
                                 y3="-3.313238"
                                 z3="-0.464018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.75655"
                                 y3="-2.102298"
                                 z3="-1.736255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.173735"
                                 y3="-2.802519"
                                 z3="-0.874013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.054043"
                                 y3="-0.185807"
                                 z3="2.564711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.290317"
                                 y3="0.692644"
                                 z3="2.948043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.689524"
                                 y3="0.430582"
                                 z3="-1.772917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.436861"
                                 y3="-0.487753"
                                 z3="1.449452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.137022"
                                 y3="-2.688997"
                                 z3="1.793881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.668355"
                                 y3="1.053912"
                                 z3="1.997247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.129725"
                                 y3="-1.04595"
                                 z3="-2.307108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.17204"
                                 y3="2.304838"
                                 z3="-2.518265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.928993"
                                 y3="1.405005"
                                 z3="0.719284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.484468"
                                 y3="-0.228678"
                                 z3="-2.078327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.299391"
                                 y3="2.804118"
                                 z3="-1.27208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.409759"
                                 y3="1.284621"
                                 z3="-0.465909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.161919"
                                 y3="1.416703"
                                 z3="-1.760829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.666856"
                                 y3="-0.210441"
                                 z3="-1.147407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.695025 0.000000 3.642595 5.639231 0.000000 1.484426 7.921298 2.480779 0.000000 2.460117 6.402295 1.346877 1.544850 0.000000 2.420305 8.566177 3.340624 1.541153 2.526064 0.000000 2.472120 8.426354 2.833616 1.544882 2.560175 2.538229 0.000000 2.829141 6.122514 2.446356 2.575151 1.439671 3.300646 3.853243 0.000000 4.759471 4.249910 1.389430 3.762736 2.350751 4.532501 4.200596 2.787043 0.000000 5.036414 3.696793 2.491595 4.357602 2.812989 5.074998 5.149564 2.446921 1.450439 0.000000 4.190523 4.894229 2.853839 3.851931 2.445412 4.524149 4.971036 1.391613 2.461808 1.437235 0.000000 3.753637 8.268264 3.360514 2.556393 3.039921 1.418361 3.171501 3.925728 4.408438 5.114792 4.874646 0.000000 2.706116 9.724837 4.674432 2.576780 3.672433 1.415156 3.562930 4.087931 5.813000 6.161192 5.367681 2.445363 0.000000 6.430985 2.376388 3.772566 5.779141 4.234662 6.450236 6.510625 3.770481 2.485376 1.423626 2.517968 6.372665 7.521673 0.000000 6.015119 3.758006 2.423613 4.902753 3.649065 5.613083 5.010437 4.214904 1.427862 2.475925 3.766886 5.245239 6.968541 2.841186 0.000000 4.869163 9.190003 4.695042 3.860247 4.375422 2.455543 4.453386 5.068682 5.612139 6.221180 5.945084 1.411515 2.825304 7.383385 6.362728 0.000000 4.117613 10.517963 5.709025 3.874277 4.835916 2.452720 4.741304 5.194651 6.770365 7.105198 6.354499 2.820810 1.414293 8.393645 7.843046 2.442732 0.000000 7.376291 1.403002 4.237500 6.546568 5.043142 7.218365 7.028161 4.895763 2.848618 2.450053 3.786979 6.947999 8.413693 1.402321 2.450800 7.940204 9.248390 0.000000 7.199708 2.502424 3.710142 6.177957 4.809847 6.858810 6.379995 5.078663 2.459787 2.846024 4.281739 6.457244 8.172188 2.462468 1.397284 7.483233 9.003400 1.434483 0.000000 5.020586 10.281400 5.724854 4.381935 5.127389 2.841277 5.110057 5.617203 6.692381 7.138409 6.613404 2.450566 2.453700 8.338942 7.588318 1.414995 1.413162 9.043543 8.705684 0.000000 9.795456 1.465355 6.500558 8.908118 7.442595 9.545438 9.229250 7.355232 5.148691 4.908777 6.212483 9.118198 10.780939 3.719648 4.287860 10.009159 11.542496 2.459760 2.891090 11.196183 0.000000 2.754148 8.228133 2.939282 2.194741 2.802967 3.504836 1.106750 3.994017 4.158818 5.088489 4.986504 4.180520 4.486190 6.384538 4.900264 5.511236 5.748081 6.859820 6.215725 6.183855 9.005816 0.000000 3.434383 8.121836 2.627703 2.191852 2.825330 2.810297 1.100636 4.249132 3.947415 5.109686 5.196449 2.916022 4.025135 6.394581 4.510007 4.163365 5.003701 6.725782 5.907090 5.066329 8.796230 1.776184 0.000000 2.694738 9.524161 3.912028 2.173281 3.506334 2.758422 1.103139 4.688988 5.289724 6.200951 5.908876 3.501825 3.422580 7.580398 6.089346 4.575146 4.516643 8.124932 7.467411 5.006191 10.325203 1.804548 1.800607 0.000000 2.477547 7.063024 3.408084 2.742712 2.183422 3.299010 4.173977 1.092897 3.877970 3.454784 2.178478 4.193271 3.706826 4.687998 5.305634 5.205362 4.821748 5.897522 6.158946 5.476969 8.348574 4.375618 4.760752 4.813013 0.000000 4.849046 5.031958 3.950072 4.740953 3.449422 5.321710 5.952633 2.167816 3.462613 2.194961 1.096260 5.729152 5.978669 2.768625 4.662529 6.685811 6.899613 4.161917 4.945350 7.223329 6.448482 5.952462 6.248019 6.837546 2.532715 0.000000 4.155451 7.488389 2.698675 2.745579 2.829210 2.179592 3.093507 3.890277 3.661713 4.571911 4.635919 1.096401 3.438230 5.759781 4.305946 2.177576 3.917133 6.161593 5.532473 3.443432 8.235256 3.970936 2.534032 3.669313 4.427052 5.588881 0.000000 2.279959 10.125778 5.091470 2.765390 3.933650 2.165456 3.757150 4.173474 6.229066 6.465180 5.517352 3.430207 1.092847 7.840408 7.468440 3.918074 2.187468 8.823597 8.661642 3.448772 11.245019 4.507282 4.465373 3.514558 3.574693 6.036529 4.332998 0.000000 0.990789 8.615316 3.735885 2.021241 2.705189 3.280189 2.569196 3.065988 4.778799 5.062409 4.296826 4.525127 3.679188 6.409349 5.978916 5.731623 5.092185 7.316456 7.132826 5.971312 9.691889 2.429721 3.598727 2.864493 2.834251 4.951185 4.759630 3.202088 0.000000 6.926913 2.561905 4.678950 6.448125 4.920790 7.077792 7.321937 4.166146 3.485434 2.195859 2.785792 7.085811 8.020778 1.095060 3.936008 8.030834 8.865094 2.157393 3.448515 8.876325 4.024291 7.194542 7.302759 8.362439 4.915278 2.586424 6.580999 8.268696 6.910363 0.000000 6.181375 4.669694 2.616529 4.950289 3.958919 5.627769 4.746489 4.823200 2.166140 3.458028 4.625902 5.154297 7.033240 3.935422 1.094424 6.257987 7.876920 3.453441 2.175590 7.549697 4.961749 4.653614 4.067539 5.767667 5.883098 5.598564 4.129427 7.585735 6.141893 5.030335 0.000000 5.859545 9.203235 5.133778 4.729983 5.058270 3.445955 5.183510 5.780635 5.901365 6.572953 6.488556 2.174460 3.921350 7.609838 6.446795 1.096062 3.437876 8.014235 7.483796 2.180968 9.905338 6.213250 4.694465 5.365507 6.043664 7.238254 2.503244 5.014092 6.678642 8.291301 6.275434 0.000000 4.724612 11.458890 6.718461 4.750767 5.757201 3.442738 5.619221 5.977942 7.769344 8.011968 7.147594 3.917038 2.175843 9.289950 8.887960 3.437855 1.096239 10.211252 10.031222 2.178696 12.528117 6.583836 5.978305 5.275727 5.449901 7.589022 5.013349 2.518360 5.682839 9.688423 8.950372 4.346518 0.000000 8.143637 2.779869 4.580255 7.060238 5.770124 7.715766 7.103866 6.141258 3.446315 3.939980 5.375534 7.209308 9.064825 3.453456 2.157783 8.182479 9.854983 2.202772 1.093956 9.467819 2.573077 6.916748 6.525165 8.168422 7.227361 6.026261 6.216597 9.597003 8.055514 4.349872 2.503016 8.076779 10.905766 0.000000 6.081470 11.067698 6.740043 5.477917 6.187526 3.937309 6.165808 6.620893 7.645699 8.061856 7.551641 3.444143 3.447475 9.199354 8.482866 2.182872 2.182031 9.876816 9.549619 1.096032 11.953234 7.250482 6.069604 6.009263 6.456283 8.105061 4.349213 4.357419 7.040952 9.704235 8.431256 2.515529 2.513850 10.274813 0.000000 10.693887 2.046470 7.501042 9.867287 8.373027 10.492426 10.253517 8.163171 6.128640 5.727523 6.939934 10.083079 11.687540 4.422510 5.354757 10.938730 12.431387 3.331146 3.963211 12.092365 1.099754 10.019266 9.854249 11.352604 9.109487 7.032288 9.232259 12.130636 10.584768 4.485362 6.058080 10.827164 13.391844 3.667055 12.825026 0.000000 9.936457 2.135490 6.493303 8.922315 7.511302 9.418498 9.208195 7.545603 5.200900 5.142615 6.486889 8.835049 10.675819 4.092908 4.212853 9.623317 11.334724 2.788691 2.879232 10.859722 1.107203 9.090657 8.665225 10.283128 8.564371 6.813974 7.913137 11.236859 9.917921 4.524668 4.756225 9.406662 12.342660 2.371060 11.555321 1.803155 0.000000 9.805993 2.135446 6.494204 8.928738 7.511481 9.699193 9.088685 7.546943 5.201953 5.143827 6.489284 9.328795 10.982458 4.093619 4.214138 10.314038 11.829377 2.789707 2.880724 11.531327 1.107251 8.755857 8.653302 10.179924 8.566954 6.818756 8.404240 11.406714 9.607429 4.525312 4.756946 10.247426 12.835482 2.372712 12.340753 1.803206 1.810758 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7215061 0.1417625 0.1359752</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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 12880 NPrTT= 66195 LenC2= 11027 LenP2D= 35316.</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= 244 RedAO= T EigKep= 4.64D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38.</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">-899.801836494303</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.909317817705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107481323402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.091700263223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182382445518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.102626586116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010926322893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.111295175410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008668589294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113338461879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002043286469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113424755918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086294039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113432750660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007994741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113508310835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075560176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113508686667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113508811497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113509302933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000491436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113509326998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113509327574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113509327920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113509327936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.113509327937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-900.113509328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.964909149867e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.203376302410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.853659559824e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.23778555e+00 -2.05125329e-01 -2.62392703e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015783212 -0.000127376 0.018557430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008085680 0.004499884 0.005516838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009429057 -0.001133958 -0.011252962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006282675 -0.001504986 0.001718425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006777959 0.001013188 0.004669991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004390857 -0.004977464 0.000133215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001406293 0.000150333 -0.014812245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018012128 -0.005083489 -0.000476274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006410070 -0.008172340 -0.016106257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003562872 0.004592852 0.009918523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015533422 0.005485222 0.001236778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005819741 -0.001715275 -0.005014205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004372340 -0.005110490 0.010101166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014318811 -0.003567116 0.002254903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020269966 -0.005635208 0.001207542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403384 0.004517268 -0.007837498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006723992 0.002263494 0.003835097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001180063 0.001088597 0.001864730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015110384 0.005707330 0.002815474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006655981 0.008417615 -0.002915004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005762455 0.006008671 0.011316403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005375445 -0.004283884 0.003975824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001203079 0.000949061 -0.000746778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005282896 0.000645252 0.002027934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111862 -0.000061800 0.000027266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000590796 0.001848088 0.003940632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265087 -0.000808376 -0.001159963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001340103 -0.000429106 -0.000748119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005784222 -0.009101240 0.000901110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003101461 0.002025000 0.002913658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599050 -0.000663495 -0.000271292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116783 0.002889331 -0.004280413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389054 0.001212655 0.002780038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003057740 -0.000587830 -0.004030804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003253533 0.004328656 -0.001552965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005324794 -0.000751960 -0.006328819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000877703 0.002714432 -0.008838490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003733032 -0.006641539 -0.005340891</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020269966</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006410000</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">-900.121981105605</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011654371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030548766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011493832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000160539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011841520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011879617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011892564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011892818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011892908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.122011892872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</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">-900.122011893</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.956093189770e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.172610613603e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.838757238030e+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=454274097.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200162 IEndB=      200162 NGot=   939524096 MDV=   492602940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602940 LenY=   492542963</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=  29890 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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.799568 -18.762403 -13.997086 -9.974162 -9.967911 -9.957764 -9.942810 -9.940604 -9.926549 -9.920406 -9.919445 -9.913911 -9.910941 -9.908806 -9.907054 -9.897190 -9.896694 -9.896252 -9.894110 -9.891071 -9.881492 -0.975196 -0.933332 -0.866705 -0.779421 -0.767402 -0.733854 -0.713877 -0.688474 -0.678850 -0.663293 -0.649873 -0.635854 -0.597694 -0.570631 -0.555557 -0.547392 -0.535308 -0.509546 -0.485296 -0.482114 -0.465707 -0.451415 -0.429475 -0.428002 -0.419722 -0.411251 -0.400375 -0.393048 -0.386955 -0.381306 -0.377604 -0.372156 -0.368194 -0.365351 -0.360827 -0.348294 -0.339453 -0.327683 -0.324328 -0.320714 -0.306996 -0.299540 -0.289978 -0.286874 -0.277284 -0.273521 -0.267382 -0.234946 -0.222299 -0.215060 -0.212885 -0.200450 -0.192894 -0.084796 -0.047042 -0.029440 -0.025386 -0.020609 0.035955 0.036916 0.052624 0.083774 0.093474 0.098830 0.104963 0.108225 0.113526 0.120492 0.129701 0.135789 0.140615 0.146002 0.148646 0.151155 0.153247 0.162496 0.165040 0.170491 0.173466 0.184161 0.188490 0.192080 0.196629 0.203886 0.208835 0.210648 0.224371 0.230465 0.231018 0.242631 0.252896 0.260349 0.269474 0.274695 0.275382 0.277859 0.284976 0.285880 0.294154 0.299903 0.302842 0.306397 0.319929 0.323433 0.327692 0.338379 0.339830 0.347490 0.350029 0.358581 0.363568 0.366065 0.372642 0.374227 0.378584 0.384602 0.390330 0.397277 0.402810 0.405599 0.409728 0.415742 0.419841 0.422775 0.424835 0.432479 0.442770 0.453130 0.461888 0.469052 0.472349 0.479409 0.487724 0.501498 0.507360 0.528504 0.538228 0.544927 0.556963 0.566473 0.585243 0.590314 0.598497 0.618532 0.625843 0.631698 0.646306 0.647767 0.665195 0.679784 0.694954 0.711030 0.718435 0.722024 0.734274 0.748916 0.755509 0.779316 0.781241 0.790624 0.840525 0.844778 0.855363 0.871647 0.904348 0.918513 0.923474 0.942689 0.947324 0.955232 0.963975 0.982100 0.992316 1.012798 1.036286 1.038975 1.044350 1.050984 1.056491 1.076719 1.095205 1.105285 1.118237 1.131662 1.148289 1.154925 1.160923 1.183668 1.219502 1.237166 1.261471 1.312483 1.318351 1.338019 1.349087 1.372601 1.440389 1.463344 1.516815 1.546150 1.780115 1.790816 22.277825 22.359476 22.476749 22.505913 22.543447 22.555250 22.570103 22.571751 22.611176 22.622234 22.662662 22.684126 22.686433 22.697993 22.721896 22.756602 22.776750 22.796760 31.590765 41.550200 41.556529</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.116479 29.117623 22.044919 15.956747 15.959371 15.958312 15.954005 15.953488 15.953586 15.954205 15.954523 15.953962 15.953746 15.953232 15.954465 15.955687 15.955991 15.956130 15.954384 15.954654 15.955333 2.539127 2.470385 1.833247 1.601906 1.522868 1.644941 1.649912 1.684536 1.656051 1.607698 1.591475 1.654887 1.557420 1.572159 1.634909 1.426593 1.477076 1.565257 1.725019 1.272344 1.248071 1.197072 1.605900 1.396849 1.159647 1.346801 1.358680 1.255236 1.300686 1.387391 1.378501 1.432346 1.135314 1.263082 1.184553 1.477524 1.118863 1.334366 1.391144 1.371732 1.105961 1.570001 1.425723 2.080867 1.215951 1.848204 1.583032 2.019480 1.451508 1.177778 1.313645 1.847023 1.663075 1.554151 1.601819 1.412841 1.446326 1.499076 1.786529 1.922317 1.531799 1.211466 1.509164 1.520383 1.523478 1.226126 1.488239 1.563502 1.369081 1.374506 1.146378 1.470169 1.239293 1.345416 1.378588 1.193944 1.368898 1.384643 1.504319 1.361112 1.514451 1.584902 1.829017 1.436358 1.185641 1.126384 1.108801 1.101204 1.361157 1.262225 1.413213 1.334934 1.370603 1.607984 1.347650 1.497236 1.716907 1.708198 1.525563 1.640760 1.726384 1.404345 1.812761 1.621133 1.487544 1.754018 1.681149 1.669607 1.497742 2.122422 1.537772 1.721868 2.049125 1.924182 1.682911 2.056153 1.907499 1.610908 1.795625 1.938636 1.812092 2.067760 1.918246 1.674743 1.991779 1.752190 1.982000 1.968573 2.035036 1.837815 2.090215 1.959780 2.024318 2.130925 2.213928 1.671787 1.952638 2.540402 2.130966 1.846523 2.207402 2.346390 2.323280 3.094285 2.713836 2.320816 2.433287 2.626585 2.443919 2.146489 2.298028 2.265868 2.137468 2.446498 2.446766 2.361127 2.471196 2.604992 2.667332 2.300724 2.691855 2.613115 2.902326 2.680176 2.896406 2.957527 2.989924 2.780247 2.947267 2.850867 2.922114 2.859260 2.883610 2.840539 2.967663 2.512534 2.799709 2.868556 3.066930 2.748181 2.830189 2.828200 2.714597 2.716382 2.679035 2.745970 2.694602 2.728398 2.669511 2.675204 2.762326 3.301088 2.816724 2.928410 2.798240 2.775781 2.944709 2.965639 3.084104 4.140932 5.170820 5.275102 57.411014 57.408586 57.407680 57.390523 57.413476 57.405206 57.405943 57.407593 57.401802 57.400232 57.399806 57.399849 57.388482 57.396971 57.401089 57.393033 57.380060 57.385392 80.067662 105.843044 105.844145</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.956093189770D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2537.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 08:28:45 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.476844 -0.257802 -0.011776 0.056460 0.041431 0.415205 -0.773402 -0.310006 -0.145011 0.474499 -0.319142 -0.404270 -0.405822 -0.551139 -0.337302 -0.242453 -0.225014 0.321831 -0.347450 -0.248604 -0.540380 0.212147 0.251829 0.241513 0.280147 0.246428 0.262511 0.290357 0.346923 0.264489 0.262502 0.227173 0.227251 0.251287 0.228464 0.246054 0.224232 0.223687</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.95776 -9.94281 -9.94060 -9.92655 -9.92041 -9.91944 -9.91391 -9.91094 -9.90881 -9.90705 -9.89719 -9.89669 -9.89625 -9.89411 -9.89107 -9.88149 -0.97520 -0.93333 -0.86670 -0.77942 -0.76740 -0.73385 -0.71388 -0.68847 -0.67885 -0.66329 -0.64987 -0.63585 -0.59769 -0.57063 -0.55556 -0.54739 -0.53531 -0.50955 -0.48530 -0.48211 -0.46571 -0.45142 -0.42948 -0.42800 -0.41972 -0.41125 -0.40038 -0.39305 -0.38695 -0.38131 -0.37760 -0.37216 -0.36819 -0.36535 -0.36083 -0.34829 -0.33945 -0.32768 -0.32433 -0.32071 -0.30700 -0.29954 -0.28998 -0.28687 -0.27728 -0.27352 -0.26738 -0.23495 -0.22230 -0.21506 -0.21289 -0.20045 -0.19289</array>
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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">20  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">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  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="244">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">1.13235 0.85942 0.94304 0.93118 1.23440 1.10483 1.09669 0.46439 0.33227 0.37452 1.13233 0.85936 0.94508 0.90171 0.99391 1.27850 1.15714 0.19235 0.45709 0.34771 1.15972 0.83025 0.87925 0.78587 0.93321 0.89579 1.10243 -0.07630 0.27697 0.23885 1.17447 0.81372 0.73638 0.60338 0.87126 0.88082 0.75553 0.06967 0.07466 -0.00230 1.17444 0.81386 0.76441 0.44417 0.88525 0.78917 0.87544 -0.10825 0.17868 0.10745 1.17441 0.81389 0.75472 0.41299 0.86924 0.84380 0.86727 -0.06814 -0.03636 -0.04276 1.17424 0.81423 0.72744 0.69838 0.93415 0.87581 0.90313 0.22661 0.18432 0.20231 1.17437 0.81400 0.75254 0.53834 0.93083 0.77754 0.91008 0.08803 0.18003 0.15318 1.17434 0.81385 0.76149 0.40700 0.86735 0.81168 0.91165 0.10331 0.20037 0.07821 1.17435 0.81388 0.75755 0.40709 0.91402 0.79829 0.89883 -0.16537 0.11362 -0.18283 1.17440 0.81399 0.75441 0.55424 0.91517 0.78009 0.91186 0.03395 0.22879 0.15031 1.17437 0.81401 0.75117 0.55140 0.90226 0.85419 0.86143 0.19768 0.11278 0.16882 1.17438 0.81404 0.75154 0.56185 0.86652 0.86335 0.88342 0.10129 0.15176 0.24098 1.17429 0.81402 0.74376 0.58369 0.90136 0.82592 0.91548 0.12816 0.23767 0.21281 1.17439 0.81397 0.75358 0.56207 0.90539 0.78510 0.91862 0.03497 0.21199 0.17999 1.17441 0.81412 0.75408 0.52823 0.87505 0.85873 0.87096 0.03328 0.14707 0.18214 1.17442 0.81414 0.75436 0.52493 0.89038 0.85133 0.86124 0.17572 0.08234 0.09063 1.17447 0.81397 0.77514 0.33351 0.77582 0.81084 0.94000 -0.02992 0.15776 -0.06833 1.17433 0.81410 0.74804 0.54550 0.92484 0.80987 0.89712 0.08951 0.22722 0.11217 1.17442 0.81416 0.75487 0.53548 0.88016 0.86478 0.85753 0.10287 0.17608 0.08542 1.17435 0.81432 0.74843 0.68750 0.83868 0.96721 0.82915 0.15191 0.19497 0.13033 0.50972 0.28578 0.50794 0.23900 0.50875 0.25419 0.51005 0.21377 0.51488 0.24109 0.51428 0.22609 0.51187 0.20241 0.48738 0.16787 0.51062 0.23092 0.51256 0.22769 0.51656 0.26068 0.51650 0.26096 0.51530 0.23860 0.51632 0.25879 0.51273 0.23971 0.51181 0.26565 0.51182 0.26603</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.473112 -0.265197 -0.026047 0.022417 0.075389 0.410942 -0.740628 -0.318943 -0.129243 0.470579 -0.317205 -0.388131 -0.409136 -0.537164 -0.340092 -0.238077 -0.219481 0.316740 -0.342705 -0.245766 -0.536850 0.204499 0.253060 0.237059 0.276187 0.244036 0.259632 0.285721 0.344748 0.258455 0.259757 0.222763 0.222539 0.246103 0.224891 0.247562 0.222544 0.222151</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30323677e+00 -1.47212511e-01 -3.20865143e-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">3.3125 -0.3742 -0.8156</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4319</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.8743 -119.3403 -114.5418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5912 -10.3741 -3.2059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0445 -6.4215 -1.6230 -0.5912 -10.3741 -3.2059</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">146.0813 -11.4488 11.7733 -23.7236 38.7669 -60.4628 20.2842 9.4169 2.7696 7.0289</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7434.6443 -1051.1606 -991.3821 -141.0716 -475.1905 -66.7432 24.5717 12.8390 91.0464 -1592.1962 -1575.7790 -328.2029 -22.2575 21.2019 -26.7685</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">-900.1220119</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.685E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.436E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.9808999,-4.7742304,-1.2066696,-0.4395284,-7.7128548,-2.3834991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H17N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3032368 -0.1472125 -0.3208651</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="-2.60921205"
                        y3="-1.84448107"
                        z3="1.58059306">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000049935 0.000062820 -0.000043474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040027 -0.000018645 -0.000021215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000076506 -0.000013403 0.000042962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012749 -0.000082067 0.000059486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000073635 -0.000002102 -0.000145221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017586 0.000015285 0.000021062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000045874 0.000050563 0.000005625</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007324 0.000019447 0.000051583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000094472 0.000046242 0.000072211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011904 -0.000033143 -0.000098700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000050230 -0.000002300 0.000026855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011493 0.000003791 0.000000930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015313 -0.000008341 -0.000012576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013951 -0.000006614 -0.000005495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026673 -0.000008423 -0.000050595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013474 -0.000015135 -0.000000842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010020 -0.000003306 0.000007696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000069187 0.000055800 0.000075086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000092949 -0.000040081 -0.000037759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001395 -0.000004241 -0.000001086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029273 0.000010652 -0.000003814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014376 -0.000000993 0.000003529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000025166 -0.000014140 0.000002247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000042643 -0.000009729 -0.000011257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008758 -0.000003674 0.000000828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015083 0.000006425 0.000003211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010427 0.000000783 -0.000008066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000434 -0.000007861 0.000011537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000041256 -0.000019353 0.000012731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003639 0.000006975 0.000017715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000022285 -0.000001304 0.000013900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000005694 0.000001536 -0.000005816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009441 -0.000004275 0.000004063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000015448 0.000009006 0.000007269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000008382 0.000003836 0.000000415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001296 0.000008304 0.000011787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000011377 0.000014749 -0.000009068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001782 -0.000017085 0.000002256</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.51006522"
                        y3="0.95328473"
                        z3="0.2192338"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.24759549"
                        y3="-0.94435818"
                        z3="-0.49230975"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.07265465"
                        y3="-1.33666703"
                        z3="0.29305565"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62951091"
                        y3="-0.83614308"
                        z3="0.52408199"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.97715903"
                        y3="-0.15768862"
                        z3="-0.11564407"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1305458"
                        y3="-2.46072981"
                        z3="-0.765146"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.28442472"
                        y3="-0.24601525"
                        z3="1.79109274"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54053433"
                        y3="-0.47206716"
                        z3="-0.30319261"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.9782696"
                        y3="0.13299056"
                        z3="0.94021671"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00591186"
                        y3="0.23414022"
                        z3="1.9937503"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.62297047"
                        y3="0.63672513"
                        z3="-1.23600334"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.17271561"
                        y3="0.12752726"
                        z3="0.58575559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.31902712"
                        y3="0.59463959"
                        z3="1.06655031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47575162"
                        y3="-0.58636125"
                        z3="-1.37608357"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45668927"
                        y3="1.69717237"
                        z3="-1.65162313"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.00506176"
                        y3="1.19228836"
                        z3="0.16897347"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.21323309"
                        y3="0.4676662"
                        z3="-0.0061921"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.78879381"
                        y3="-0.1283026"
                        z3="-1.24005367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.65289097"
                        y3="1.97955151"
                        z3="-0.95049979"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.48544168"
                        y3="0.8457825"
                        z3="-0.86904377"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49222858"
                        y3="-3.31323769"
                        z3="-0.46401812"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.75655002"
                        y3="-2.10229757"
                        z3="-1.73625506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1737352"
                        y3="-2.80251886"
                        z3="-0.87401262"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05404315"
                        y3="-0.18580691"
                        z3="2.56471104"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.29031703"
                        y3="0.69264382"
                        z3="2.94804264"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68952382"
                        y3="0.43058217"
                        z3="-1.77291744"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.43686136"
                        y3="-0.48775299"
                        z3="1.44945194"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13702211"
                        y3="-2.68899679"
                        z3="1.79388124"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.66835458"
                        y3="1.05391155"
                        z3="1.99724722"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.12972483"
                        y3="-1.04595013"
                        z3="-2.30710797"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.17203959"
                        y3="2.30483834"
                        z3="-2.51826541"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.92899306"
                        y3="1.40500541"
                        z3="0.71928398"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.48446813"
                        y3="-0.22867768"
                        z3="-2.07832709"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.29939138"
                        y3="2.8041176"
                        z3="-1.27207956"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.40975899"
                        y3="1.2846205"
                        z3="-0.46590876"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.16191939"
                        y3="1.41670343"
                        z3="-1.76082854"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.66685574"
                        y3="-0.21044057"
                        z3="-1.14740731"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230495</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H17NO2)]</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="-2.60921"
                        y3="-1.84448"
                        z3="1.58059"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.51006"
                        y3="0.95329"
                        z3="0.21923"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.2476"
                        y3="-0.94436"
                        z3="-0.49231"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.07266"
                        y3="-1.33667"
                        z3="0.29306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.62951"
                        y3="-0.83614"
                        z3="0.52408"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.97716"
                        y3="-0.15769"
                        z3="-0.11564"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13055"
                        y3="-2.46073"
                        z3="-0.76515"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.28443"
                        y3="-0.24602"
                        z3="1.79109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.54053"
                        y3="-0.47207"
                        z3="-0.30319"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97827"
                        y3="0.13299"
                        z3="0.94022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00591"
                        y3="0.23414"
                        z3="1.99375"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.62297"
                        y3="0.63673"
                        z3="-1.2360"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.17272"
                        y3="0.12753"
                        z3="0.58576"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.31903"
                        y3="0.59464"
                        z3="1.06655"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.47575"
                        y3="-0.58636"
                        z3="-1.37608"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.45669"
                        y3="1.69717"
                        z3="-1.65162"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.00506"
                        y3="1.19229"
                        z3="0.16897"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.21323"
                        y3="0.46767"
                        z3="-0.00619"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.78879"
                        y3="-0.1283"
                        z3="-1.24005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.65289"
                        y3="1.97955"
                        z3="-0.9505"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.48544"
                        y3="0.84578"
                        z3="-0.86904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49223"
                        y3="-3.31324"
                        z3="-0.46402"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.75655"
                        y3="-2.1023"
                        z3="-1.73626"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.17374"
                        y3="-2.80252"
                        z3="-0.87401"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.05404"
                        y3="-0.18581"
                        z3="2.56471"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.29032"
                        y3="0.69264"
                        z3="2.94804"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.68952"
                        y3="0.43058"
                        z3="-1.77292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.43686"
                        y3="-0.48775"
                        z3="1.44945"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.13702"
                        y3="-2.6890"
                        z3="1.79388"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.66836"
                        y3="1.05391"
                        z3="1.99725"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.12973"
                        y3="-1.04595"
                        z3="-2.30711"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.17204"
                        y3="2.30484"
                        z3="-2.51827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.92899"
                        y3="1.40501"
                        z3="0.71928"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.48447"
                        y3="-0.22868"
                        z3="-2.07833"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.29939"
                        y3="2.80412"
                        z3="-1.27208"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.40976"
                        y3="1.28462"
                        z3="-0.46591"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.16192"
                        y3="1.4167"
                        z3="-1.76083"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.66686"
                        y3="-0.21044"
                        z3="-1.14741"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
               </bondArray>
               <formula concise="C18H17NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</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/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18117.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=000230495-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230495</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000244 0.000064 0.085503 0.028087</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">-1.718643e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1538.1220043298</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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="-2.609212"
                                 y3="-1.844481"
                                 z3="1.580593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.510065"
                                 y3="0.953285"
                                 z3="0.219234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.247595"
                                 y3="-0.944358"
                                 z3="-0.49231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.072655"
                                 y3="-1.336667"
                                 z3="0.293056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.629511"
                                 y3="-0.836143"
                                 z3="0.524082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.977159"
                                 y3="-0.157689"
                                 z3="-0.115644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.130546"
                                 y3="-2.46073"
                                 z3="-0.765146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.284425"
                                 y3="-0.246015"
                                 z3="1.791093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.540534"
                                 y3="-0.472067"
                                 z3="-0.303193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.97827"
                                 y3="0.132991"
                                 z3="0.940217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.005912"
                                 y3="0.23414"
                                 z3="1.99375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.62297"
                                 y3="0.636725"
                                 z3="-1.236003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.172716"
                                 y3="0.127527"
                                 z3="0.585756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.319027"
                                 y3="0.59464"
                                 z3="1.06655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.475752"
                                 y3="-0.586361"
                                 z3="-1.376084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.456689"
                                 y3="1.697172"
                                 z3="-1.651623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.005062"
                                 y3="1.192288"
                                 z3="0.168973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.213233"
                                 y3="0.467666"
                                 z3="-0.006192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.788794"
                                 y3="-0.128303"
                                 z3="-1.240054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.652891"
                                 y3="1.979552"
                                 z3="-0.9505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.485442"
                                 y3="0.845782"
                                 z3="-0.869044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.492229"
                                 y3="-3.313238"
                                 z3="-0.464018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.75655"
                                 y3="-2.102298"
                                 z3="-1.736255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.173735"
                                 y3="-2.802519"
                                 z3="-0.874013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.054043"
                                 y3="-0.185807"
                                 z3="2.564711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.290317"
                                 y3="0.692644"
                                 z3="2.948043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.689524"
                                 y3="0.430582"
                                 z3="-1.772917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.436861"
                                 y3="-0.487753"
                                 z3="1.449452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.137022"
                                 y3="-2.688997"
                                 z3="1.793881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.668355"
                                 y3="1.053912"
                                 z3="1.997247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.129725"
                                 y3="-1.04595"
                                 z3="-2.307108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.17204"
                                 y3="2.304838"
                                 z3="-2.518265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.928993"
                                 y3="1.405005"
                                 z3="0.719284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.484468"
                                 y3="-0.228678"
                                 z3="-2.078327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.299391"
                                 y3="2.804118"
                                 z3="-1.27208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.409759"
                                 y3="1.284621"
                                 z3="-0.465909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.161919"
                                 y3="1.416703"
                                 z3="-1.760829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.666856"
                                 y3="-0.210441"
                                 z3="-1.147407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 8.695025 0.000000 3.642594 5.639232 0.000000 1.484426 7.921299 2.480779 0.000000 2.460117 6.402295 1.346877 1.544850 0.000000 2.420304 8.566176 3.340623 1.541153 2.526064 0.000000 2.472120 8.426354 2.833616 1.544882 2.560175 2.538229 0.000000 2.829141 6.122514 2.446356 2.575151 1.439671 3.300646 3.853243 0.000000 4.759471 4.249910 1.389430 3.762736 2.350751 4.532500 4.200596 2.787043 0.000000 5.036414 3.696792 2.491596 4.357603 2.812990 5.074999 5.149565 2.446921 1.450440 0.000000 4.190523 4.894228 2.853839 3.851931 2.445412 4.524149 4.971036 1.391614 2.461807 1.437234 0.000000 3.753636 8.268264 3.360513 2.556393 3.039921 1.418361 3.171500 3.925727 4.408437 5.114791 4.874645 0.000000 2.706115 9.724837 4.674432 2.576780 3.672433 1.415156 3.562930 4.087931 5.813000 6.161193 5.367681 2.445363 0.000000 6.430985 2.376388 3.772566 5.779141 4.234662 6.450236 6.510625 3.770481 2.485377 1.423625 2.517968 6.372664 7.521673 0.000000 6.015120 3.758005 2.423613 4.902754 3.649066 5.613084 5.010438 4.214905 1.427862 2.475925 3.766886 5.245239 6.968542 2.841186 0.000000 4.869163 9.190003 4.695041 3.860247 4.375421 2.455543 4.453386 5.068681 5.612139 6.221180 5.945083 1.411515 2.825304 7.383385 6.362727 0.000000 4.117613 10.517963 5.709024 3.874277 4.835916 2.452720 4.741304 5.194651 6.770365 7.105199 6.354500 2.820810 1.414293 8.393646 7.843046 2.442731 0.000000 7.376291 1.403002 4.237500 6.546568 5.043142 7.218364 7.028161 4.895764 2.848619 2.450052 3.786979 6.947999 8.413693 1.402320 2.450799 7.940204 9.248390 0.000000 7.199708 2.502424 3.710142 6.177957 4.809847 6.858810 6.379995 5.078663 2.459788 2.846024 4.281739 6.457244 8.172189 2.462468 1.397283 7.483233 9.003401 1.434484 0.000000 5.020586 10.281400 5.724854 4.381935 5.127389 2.841278 5.110057 5.617204 6.692380 7.138410 6.613405 2.450566 2.453701 8.338942 7.588319 1.414995 1.413163 9.043543 8.705684 0.000000 9.795456 1.465355 6.500559 8.908119 7.442596 9.545438 9.229251 7.355233 5.148692 4.908777 6.212483 9.118198 10.780940 3.719648 4.287859 10.009159 11.542497 2.459760 2.891090 11.196184 0.000000 2.754148 8.228133 2.939282 2.194741 2.802967 3.504835 1.106750 3.994017 4.158818 5.088490 4.986504 4.180520 4.486190 6.384539 4.900265 5.511236 5.748081 6.859820 6.215726 6.183856 9.005816 0.000000 3.434382 8.121836 2.627703 2.191852 2.825330 2.810297 1.100636 4.249132 3.947415 5.109687 5.196448 2.916022 4.025135 6.394581 4.510008 4.163365 5.003701 6.725782 5.907090 5.066330 8.796230 1.776184 0.000000 2.694738 9.524161 3.912027 2.173281 3.506334 2.758422 1.103139 4.688989 5.289723 6.200952 5.908876 3.501825 3.422581 7.580398 6.089346 4.575146 4.516643 8.124932 7.467411 5.006192 10.325203 1.804548 1.800607 0.000000 2.477547 7.063024 3.408084 2.742711 2.183422 3.299010 4.173977 1.092896 3.877970 3.454784 2.178478 4.193271 3.706826 4.687998 5.305635 5.205362 4.821748 5.897522 6.158946 5.476969 8.348574 4.375618 4.760752 4.813013 0.000000 4.849046 5.031958 3.950073 4.740953 3.449423 5.321710 5.952633 2.167816 3.462614 2.194962 1.096261 5.729152 5.978669 2.768625 4.662530 6.685811 6.899614 4.161918 4.945351 7.223330 6.448483 5.952463 6.248019 6.837546 2.532715 0.000000 4.155450 7.488389 2.698675 2.745579 2.829209 2.179592 3.093507 3.890277 3.661713 4.571911 4.635919 1.096400 3.438230 5.759780 4.305946 2.177575 3.917132 6.161593 5.532474 3.443432 8.235256 3.970936 2.534032 3.669312 4.427052 5.588881 0.000000 2.279958 10.125777 5.091469 2.765389 3.933650 2.165456 3.757149 4.173473 6.229066 6.465180 5.517352 3.430207 1.092846 7.840407 7.468440 3.918074 2.187468 8.823596 8.661642 3.448773 11.245019 4.507282 4.465373 3.514558 3.574693 6.036529 4.332997 0.000000 0.990789 8.615316 3.735884 2.021241 2.705189 3.280188 2.569196 3.065988 4.778799 5.062409 4.296826 4.525126 3.679188 6.409349 5.978916 5.731623 5.092185 7.316456 7.132826 5.971313 9.691889 2.429721 3.598727 2.864493 2.834252 4.951186 4.759630 3.202088 0.000000 6.926913 2.561904 4.678950 6.448126 4.920790 7.077792 7.321938 4.166147 3.485435 2.195859 2.785793 7.085811 8.020779 1.095061 3.936008 8.030834 8.865094 2.157393 3.448515 8.876326 4.024291 7.194543 7.302759 8.362439 4.915278 2.586425 6.580999 8.268696 6.910364 0.000000 6.181375 4.669694 2.616529 4.950290 3.958919 5.627769 4.746489 4.823201 2.166140 3.458028 4.625902 5.154296 7.033241 3.935422 1.094423 6.257987 7.876920 3.453441 2.175590 7.549697 4.961749 4.653614 4.067540 5.767667 5.883098 5.598565 4.129427 7.585735 6.141893 5.030335 0.000000 5.859544 9.203235 5.133778 4.729982 5.058270 3.445955 5.183510 5.780635 5.901364 6.572953 6.488556 2.174460 3.921350 7.609837 6.446795 1.096062 3.437875 8.014235 7.483796 2.180967 9.905339 6.213250 4.694465 5.365507 6.043664 7.238254 2.503244 5.014092 6.678642 8.291301 6.275435 0.000000 4.724612 11.458890 6.718460 4.750766 5.757201 3.442737 5.619221 5.977942 7.769343 8.011968 7.147594 3.917038 2.175842 9.289949 8.887961 3.437855 1.096239 10.211252 10.031222 2.178697 12.528117 6.583836 5.978305 5.275727 5.449901 7.589022 5.013349 2.518360 5.682839 9.688423 8.950372 4.346517 0.000000 8.143636 2.779869 4.580256 7.060238 5.770124 7.715766 7.103866 6.141258 3.446315 3.939980 5.375534 7.209307 9.064825 3.453456 2.157782 8.182478 9.854983 2.202773 1.093956 9.467819 2.573077 6.916749 6.525164 8.168421 7.227361 6.026262 6.216597 9.597002 8.055513 4.349871 2.503016 8.076779 10.905765 0.000000 6.081470 11.067698 6.740042 5.477917 6.187526 3.937310 6.165808 6.620893 7.645698 8.061856 7.551641 3.444143 3.447476 9.199354 8.482866 2.182873 2.182031 9.876816 9.549619 1.096031 11.953234 7.250482 6.069604 6.009264 6.456283 8.105061 4.349213 4.357420 7.040952 9.704236 8.431256 2.515528 2.513851 10.274813 0.000000 10.693887 2.046471 7.501042 9.867287 8.373027 10.492426 10.253517 8.163172 6.128640 5.727523 6.939934 10.083078 11.687540 4.422510 5.354757 10.938730 12.431387 3.331146 3.963211 12.092365 1.099754 10.019267 9.854249 11.352604 9.109487 7.032288 9.232259 12.130636 10.584768 4.485362 6.058080 10.827164 13.391844 3.667055 12.825025 0.000000 9.936456 2.135490 6.493303 8.922315 7.511302 9.418497 9.208195 7.545603 5.200899 5.142615 6.486889 8.835049 10.675819 4.092908 4.212852 9.623316 11.334724 2.788691 2.879231 10.859721 1.107203 9.090657 8.665225 10.283128 8.564371 6.813974 7.913137 11.236859 9.917921 4.524667 4.756224 9.406662 12.342660 2.371060 11.555320 1.803155 0.000000 9.805993 2.135446 6.494205 8.928738 7.511481 9.699193 9.088686 7.546943 5.201954 5.143827 6.489284 9.328794 10.982459 4.093619 4.214138 10.314038 11.829378 2.789707 2.880724 11.531327 1.107251 8.755857 8.653302 10.179924 8.566954 6.818757 8.404241 11.406713 9.607429 4.525312 4.756946 10.247427 12.835483 2.372712 12.340753 1.803207 1.810758 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H17NO2</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="2.736634"
                                 y3="-2.317303"
                                 z3="-0.036347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.485516"
                                 y3="0.417495"
                                 z3="-0.757861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.17439"
                                 y3="-0.370592"
                                 z3="0.966028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.167306"
                                 y3="-1.106141"
                                 z3="0.605893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.711925"
                                 y3="-0.928581"
                                 z3="0.119167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.027997"
                                 y3="0.079747"
                                 z3="0.128367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.24758"
                                 y3="-1.254709"
                                 z3="2.141518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.364533"
                                 y3="-1.328654"
                                 z3="-1.219456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.479292"
                                 y3="-0.181806"
                                 z3="0.52773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.920066"
                                 y3="-0.558163"
                                 z3="-0.801875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.937846"
                                 y3="-1.142764"
                                 z3="-1.673154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.633876"
                                 y3="1.40273"
                                 z3="0.45415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.222776"
                                 y3="-0.127461"
                                 z3="-0.601177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.273232"
                                 y3="-0.337679"
                                 z3="-1.185331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.424223"
                                 y3="0.406846"
                                 z3="1.421813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.427551"
                                 y3="2.501617"
                                 z3="0.060573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.014925"
                                 y3="0.975394"
                                 z3="-0.996699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.176766"
                                 y3="0.242675"
                                 z3="-0.28349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.749449"
                                 y3="0.61916"
                                 z3="1.033097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.623062"
                                 y3="2.292477"
                                 z3="-0.666905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.471001"
                                 y3="1.020058"
                                 z3="0.143807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.641007"
                                 y3="-2.11538"
                                 z3="2.482415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.84964"
                                 y3="-0.358702"
                                 z3="2.641732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.299726"
                                 y3="-1.406208"
                                 z3="2.436394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.141812"
                                 y3="-1.766697"
                                 z3="-1.850627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.224425"
                                 y3="-1.434336"
                                 z3="-2.69033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.700644"
                                 y3="1.56992"
                                 z3="1.004803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.517803"
                                 y3="-1.149804"
                                 z3="-0.850347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.294688"
                                 y3="-3.108758"
                                 z3="0.363584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.625027"
                                 y3="-0.615289"
                                 z3="-2.184497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.075722"
                                 y3="0.684324"
                                 z3="2.421471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.112239"
                                 y3="3.519493"
                                 z3="0.317201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.93861"
                                 y3="0.804032"
                                 z3="-1.561659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.452377"
                                 y3="1.071899"
                                 z3="1.738547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.238447"
                                 y3="3.145829"
                                 z3="-0.974115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.403642"
                                 y3="1.055049"
                                 z3="-0.437927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.177651"
                                 y3="2.046754"
                                 z3="0.436621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.621927"
                                 y3="0.402006"
                                 z3="1.050028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H17NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7215061 0.1417625 0.1359752</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= 12880 NPrTT= 66195 LenC2= 11027 LenP2D= 35316.</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= 244 RedAO= T EigKep= 4.64D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 233 233 233 233 233 MxSgAt= 38 MxSgA2= 38.</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">-899.827578784205</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.923397723239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095818939034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.096568939372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173171216133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.110753779767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014184840395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.119590087315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008836307548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121845663566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002255576251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121950486642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104823076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121959730886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009244244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121962532280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002801394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981210857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018678576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981753198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000542342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981522580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000230618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981939719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000417138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981947297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981947850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981947891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.121981947938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-900.121981948</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.956094148432e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.172610148309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.838756747188e+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=454274501.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      200566 IEndB=      200566 NGot=   939524096 MDV=   492602536</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   492602536 LenY=   492542559</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=  29890 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523468 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=454085266.</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= 29890 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 7.35D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 114 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.82D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.64D-01 9.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.00D-04 2.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 6.89D-08 2.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 8.74D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.16D-15 3.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 550 with 117 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 218.51 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">324.422 -20.069 166.641 -20.835 15.337 164.457</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.499 -75.422 319.074 -54.567 63.193 346.736</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">PT3326.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 08:42:49 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.79958 -18.76240 -13.99710 -9.97417 -9.96790 -9.95777 -9.94280 -9.94063 -9.92656 -9.92040 -9.91945 -9.91392 -9.91093 -9.90881 -9.90706 -9.89719 -9.89670 -9.89626 -9.89411 -9.89107 -9.88149 -0.97521 -0.93333 -0.86671 -0.77943 -0.76739 -0.73385 -0.71388 -0.68848 -0.67885 -0.66330 -0.64988 -0.63586 -0.59770 -0.57063 -0.55556 -0.54740 -0.53531 -0.50955 -0.48530 -0.48212 -0.46570 -0.45140 -0.42948 -0.42800 -0.41973 -0.41125 -0.40038 -0.39305 -0.38696 -0.38131 -0.37761 -0.37216 -0.36820 -0.36535 -0.36084 -0.34830 -0.33946 -0.32769 -0.32433 -0.32072 -0.30701 -0.29954 -0.28998 -0.28688 -0.27729 -0.27352 -0.26739 -0.23495 -0.22230 -0.21507 -0.21289 -0.20046 -0.19289</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.08480 -0.04705 -0.02945 -0.02540 -0.02062 0.03595 0.03690 0.05262 0.08375 0.09347 0.09883 0.10497 0.10823 0.11354 0.12049 0.12970 0.13579 0.14061 0.14599 0.14864 0.15113 0.15324 0.16249 0.16503 0.17049 0.17347 0.18416 0.18848 0.19207 0.19662 0.20385 0.20884 0.21062 0.22432 0.23043 0.23100 0.24261 0.25287 0.26034 0.26945 0.27466 0.27535 0.27785 0.28496 0.28587 0.29412 0.29990 0.30281 0.30635 0.31990 0.32336 0.32769 0.33835 0.33987 0.34745 0.35002 0.35858 0.36353 0.36605 0.37260 0.37423 0.37858 0.38457 0.39029 0.39725 0.40279 0.40558 0.40971 0.41571 0.41983 0.42273 0.42481 0.43245 0.44275 0.45311 0.46183 0.46904 0.47231 0.47939 0.48772 0.50146 0.50737 0.52842 0.53826 0.54493 0.55693 0.56652 0.58526 0.59033 0.59849 0.61851 0.62585 0.63166 0.64631 0.64778 0.66520 0.67977 0.69491 0.71109 0.71843 0.72201 0.73428 0.74887 0.75548 0.77935 0.78125 0.79066 0.84054 0.84478 0.85535 0.87167 0.90434 0.91851 0.92350 0.94269 0.94735 0.95522 0.96398 0.98204 0.99236 1.01282 1.03627 1.03897 1.04433 1.05091 1.05647 1.07672 1.09517 1.10530 1.11822 1.13163 1.14825 1.15490 1.16091 1.18361 1.21949 1.23714 1.26146 1.31250 1.31835 1.33800 1.34899 1.37257 1.44038 1.46330 1.51680 1.54613 1.78010 1.79079 22.27782 22.35947 22.47675 22.50591 22.54344 22.55525 22.57010 22.57174 22.61118 22.62224 22.66265 22.68412 22.68644 22.69799 22.72189 22.75660 22.77674 22.79676 31.59076 41.55019 41.55652</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.473097 -0.265145 -0.025824 0.022545 0.075917 0.410765 -0.740787 -0.319084 -0.129840 0.470478 -0.317245 -0.387989 -0.409264 -0.537128 -0.340013 -0.238069 -0.219504 0.316694 -0.342666 -0.245727 -0.536859 0.204506 0.253036 0.237052 0.276190 0.244040 0.259643 0.285823 0.344743 0.258446 0.259801 0.222744 0.222541 0.246114 0.224873 0.247571 0.222560 0.222157</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O N C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.128354 -0.265145 -0.025824 0.022545 0.075917 0.410765 -0.046193 -0.042894 -0.129840 0.470478 -0.073205 -0.128346 -0.123441 -0.278682 -0.080212 -0.015324 0.003038 0.316694 -0.096553 -0.020853 0.155429</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.30186439e+00 5.73670420e-02 3.53478082e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24422087e+02 -2.00694531e+01 1.66640790e+02 -2.08350966e+01 1.53365340e+01 1.64457469e+02</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">-6.3637 -0.0010 -0.0008 0.0003 2.6000 4.4791 19.7773 32.4519 37.9889</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="108">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="108">19.4288 32.4506 37.9527 69.5441 104.4472 126.5249 156.6807 178.5222 200.6737 218.6672 225.1399 233.4924 250.2821 282.9660 285.0585 314.9300 329.9870 364.4822 384.2806 403.9276 412.5737 424.6905 472.1985 479.4114 502.9761 520.6266 547.8490 551.7233 597.6241 614.0641 616.4723 656.3831 701.3550 709.0017 714.9455 763.0041 773.2098 789.4784 812.4966 830.2675 838.7271 860.3980 878.5858 895.2775 906.0574 933.7353 938.0744 963.6221 984.6016 989.7203 990.7219 998.3408 999.7433 1023.5513 1047.4715 1062.9626 1079.0168 1104.2616 1111.0435 1127.9850 1136.7131 1152.6751 1158.5450 1170.8770 1173.5745 1188.6303 1226.4384 1253.5019 1267.9609 1288.7578 1302.7309 1325.7123 1357.7281 1380.6161 1382.8536 1391.6942 1413.4449 1433.7095 1437.2508 1452.2593 1461.8574 1469.7930 1470.2974 1475.7896 1481.0925 1498.6035 1545.8314 1591.4240 1591.8951 1611.6052 1634.1414 2962.1997 2987.2897 3051.1828 3084.6622 3118.9842 3120.9792 3126.5135 3127.6188 3132.2520 3140.3228 3149.0354 3150.0991 3157.3331 3170.8556 3176.9170 3179.4827 3562.9745</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="108">4.3112 4.7338 4.2599 3.7642 4.3646 4.4516 3.7942 3.5999 2.4668 3.0865 1.3415 3.2368 1.5157 2.4482 3.2737 1.3451 3.9810 4.4260 4.0790 2.8750 3.8704 5.8550 3.7390 3.1596 4.7802 6.0696 4.0671 4.7817 3.2292 4.9385 6.3505 5.7445 3.6912 1.8683 5.7036 3.6395 2.1653 2.2258 2.8393 1.8668 1.7421 1.2494 3.3378 1.7171 3.8962 1.4290 3.6499 1.3463 1.3800 5.8852 1.3444 1.3116 4.0613 2.3881 1.6729 2.3890 2.0085 2.0727 1.2573 1.7341 1.4092 1.9038 1.2439 1.0622 1.6563 1.1549 2.3348 1.7966 6.0034 2.5866 1.7020 1.4726 3.9601 1.8974 2.4792 2.7374 7.3102 2.1736 1.2539 1.0737 1.3739 1.3032 1.1068 1.3291 2.1317 3.9397 7.0926 6.3576 6.7551 6.0463 7.0430 1.0329 1.0384 1.1041 1.0965 1.0857 1.0987 1.0994 1.0887 1.0902 1.0942 1.0887 1.0905 1.0993 1.0968 1.0956 1.0948 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="108">0.0010 0.0029 0.0036 0.0107 0.0281 0.0420 0.0549 0.0676 0.0585 0.0870 0.0401 0.1040 0.0559 0.1155 0.1567 0.0786 0.2554 0.3464 0.3549 0.2764 0.3882 0.6222 0.4912 0.4279 0.7125 0.9693 0.7192 0.8576 0.6795 1.0972 1.4220 1.4582 1.0698 0.5533 1.7177 1.2484 0.7627 0.8174 1.1043 0.7582 0.7221 0.5449 1.5180 0.8109 1.8846 0.7340 1.8924 0.7365 0.7882 3.3965 0.7775 0.7702 2.3916 1.4741 1.0814 1.5904 1.3777 1.4891 0.9144 1.3000 1.0728 1.4904 0.9837 0.8580 1.3440 0.9613 2.0692 1.6632 5.6867 2.5312 1.7018 1.5249 4.3012 2.1308 2.7933 3.1238 8.6048 2.6323 1.5261 1.3342 1.7299 1.6588 1.4097 1.7056 2.7551 5.2129 9.9857 9.4867 10.0858 9.2524 11.0812 5.3401 5.4597 6.0561 6.1469 6.2229 6.3055 6.3317 6.2749 6.3019 6.3579 6.3609 6.3755 6.4565 6.4971 6.5149 6.5210 7.9719</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="108">0.0692 0.3478 0.2896 3.5743 4.3893 0.6774 3.5578 3.6709 1.5511 8.4208 0.8349 0.4988 0.4541 23.4588 4.3811 155.2217 3.5761 12.3655 2.5315 0.5568 2.3224 2.4319 3.9915 5.9105 0.5817 6.6824 38.2707 10.9746 6.4521 6.4484 0.3577 1.0886 8.7588 54.1570 12.6397 6.0268 35.5100 3.0063 12.0793 24.0648 28.9652 0.1475 31.9982 49.0071 5.1048 6.2266 1.4883 1.7131 0.1604 0.5519 0.5360 1.2331 64.6649 22.3783 28.8443 29.5318 51.9363 47.2598 0.2342 15.6688 6.1889 31.2996 51.2587 1.4983 82.2860 6.2950 35.9598 65.4467 135.3150 1.9983 7.3020 20.2776 11.0861 14.3182 13.5947 0.1305 1.1662 15.3856 10.9321 7.7218 19.2223 18.6665 15.4909 32.1872 32.0463 98.8140 61.3488 0.3461 43.3222 6.3502 87.7938 84.4876 26.8410 46.9536 40.2263 1.1161 13.0363 26.1288 4.9013 10.3056 30.4572 7.8096 2.4781 33.5222 14.0112 3.6119 8.4791 11.6717</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="38">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        inline="InChI=1S/C18H17NO2/c1-18(20,14-6-4-3-5-7-14)17-11-8-13-12-15(21-2)9-10-16(13)19-17/h3-12,20H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,21,20,16,17,12,13,11,19,15,8,14,10,6,18,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2/rA:38OON2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s4;s5;s3;s9;s8s10;s6;s6;s10;s9;s12;s13;s2s14;s15s18;s16s17;s2;s7;s7;s7;s8;s11;s12;s13;s1;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
