<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000217414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.69127"
                        y3="0.89756"
                        z3="-1.13594"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.9711"
                        y3="1.02467"
                        z3="0.43212"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.99364"
                        y3="-0.20562"
                        z3="-0.4547"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.42939"
                        y3="0.88288"
                        z3="-1.48234"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.15641"
                        y3="-0.22068"
                        z3="0.5901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.80276"
                        y3="1.4016"
                        z3="-1.01007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.89189"
                        y3="-1.59409"
                        z3="-1.13346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.36771"
                        y3="0.15696"
                        z3="0.13127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.50922"
                        y3="2.11084"
                        z3="1.3463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4422"
                        y3="0.37421"
                        z3="-0.74217"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.58325"
                        y3="0.26371"
                        z3="1.51629"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.58982"
                        y3="-2.69415"
                        z3="-0.15892"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.69662"
                        y3="0.69836"
                        z3="-0.20662"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8427"
                        y3="0.58769"
                        z3="2.02527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.92524"
                        y3="0.81262"
                        z3="1.17193"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.24583"
                        y3="-3.85233"
                        z3="-0.12916"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.48437"
                        y3="0.48226"
                        z3="-2.50595"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.7002"
                        y3="1.71111"
                        z3="-1.52093"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.84246"
                        y3="-1.07348"
                        z3="0.38996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.79913"
                        y3="-0.3564"
                        z3="1.62858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.91541"
                        y3="2.48826"
                        z3="-1.17113"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.62705"
                        y3="0.90618"
                        z3="-1.56658"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.09631"
                        y3="-1.58037"
                        z3="-1.90922"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.83351"
                        y3="-1.79748"
                        z3="-1.68438"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.45151"
                        y3="2.39201"
                        z3="1.2323"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.67574"
                        y3="1.79325"
                        z3="2.38756"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.12893"
                        y3="3.00581"
                        z3="1.17984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.33154"
                        y3="0.29656"
                        z3="-1.82131"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.24471"
                        y3="0.09056"
                        z3="2.20638"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.23227"
                        y3="-2.48208"
                        z3="0.52954"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.98519"
                        y3="0.6659"
                        z3="3.10367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.90268"
                        y3="1.0641"
                        z3="1.56481"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.00968"
                        y3="-4.64671"
                        z3="0.56347"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.06384"
                        y3="-4.10122"
                        z3="-0.78838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5566"
                        y3="1.11791"
                        z3="-0.71375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
               </bondArray>
               <formula concise="C14H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/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-28894.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=000217414.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">000217414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 35 5 6 9 4 5 7 8 6 17 18 19 20 21 22 12 23 24 10 11 25 26 27 13 28 14 29 16 30 15 15 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3757 0.9877 1.4965 1.5001 1.4929 1.5591 1.5633 1.5488 1.5258 1.5422 1.1006 1.1042 1.1127 1.1066 1.1043 1.1111 1.5004 1.1113 1.1097 1.4016 1.4057 1.1004 1.1013 1.1012 1.4019 1.0876 1.3965 1.0917 1.3314 1.0931 1.402 1.3967 1.0906 1.0831 1.0801 1.0797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 5 5 6 4 4 4 5 5 7 3 3 3 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 3 3 3 12 12 23 3 3 10 2 2 2 25 25 26 8 8 13 8 8 14 7 7 16 1 1 10 11 11 15 13 13 14 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">35 6 9 9 5 7 8 7 8 8 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 12 23 24 23 24 24 10 11 11 25 26 27 26 27 27 13 28 28 14 29 29 16 30 30 10 15 15 15 31 31 14 32 32 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">112.146 104.4474 111.8621 111.7882 103.8486 110.8168 109.6696 109.458 114.1578 108.8267 106.3727 111.8913 111.2319 111.2707 110.2754 105.874 109.0472 106.4496 112.1419 110.2295 112.8445 105.8955 108.0493 112.0878 106.6332 112.1583 110.9348 106.8589 112.6965 109.9921 109.033 108.5627 111.0329 105.2581 118.7819 122.2233 118.9899 114.8256 108.8069 108.9422 108.4805 108.5175 106.9898 118.9281 121.9549 119.1169 120.9966 119.6366 119.3668 123.5813 114.726 121.6865 114.9829 122.3099 122.7071 120.9101 119.6609 119.429 117.4671 121.5172 121.0156 123.121 124.0704 112.8086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">35 35 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 17 17 17 18 18 18 3 3 23 23 24 24 3 3 11 11 3 3 10 10 8 8 28 28 8 8 29 29 7 7 30 30 1 1 10 10 11 11 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">10 15 3 19 20 3 19 20 4 21 22 4 21 22 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 12 23 24 12 23 24 12 23 24 10 11 10 11 10 11 2 21 22 2 21 22 2 21 22 16 30 16 30 16 30 13 28 13 28 14 29 14 29 1 15 1 15 15 31 15 31 33 34 33 34 14 32 14 32 13 32 13 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-179.6647 0.3573 27.7827 -91.1224 153.5083 -93.3066 147.7884 32.419 -28.4301 -152.51 90.8817 92.7082 -31.3717 -147.9801 57.2194 -64.5501 179.1393 -59.5173 178.7132 62.4027 -1.3716 -123.0765 118.736 116.0657 -5.6392 -123.8267 -123.766 114.5291 -3.6583 -16.3112 100.208 -141.6293 -134.6893 -18.1701 99.9926 103.0637 -140.4171 -22.2544 -175.0809 63.6302 -51.3145 -61.133 177.5782 62.6334 64.2494 -57.0394 -171.9841 -55.5594 125.2502 -171.5942 9.2154 65.8137 -113.3766 18.503 142.5405 -98.0485 140.6022 -95.3602 24.0507 -102.2221 21.8155 141.2264 133.0066 -47.8884 -104.8949 74.2101 10.3542 -170.5408 -179.5598 0.3036 -0.3429 179.5206 179.5272 -0.433 0.3385 -179.6218 -179.8409 0.137 0.2918 -179.7303 -0.117 179.9295 179.8433 -0.1102 178.7954 -1.1088 -0.2493 179.8465 -179.9404 -0.0264 0.0833 179.9973 -0.0936 179.992 179.86 -0.0544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8485 LenP2D= 28395.</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= 198 RedAO= T EigKep= 6.16D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 20 out of a maximum of 206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00067 0.00307 0.00339 0.00422 0.00524 0.00675 0.01692 0.01722 0.02012 0.02052 0.02055 0.02068 0.02097 0.02099 0.02121 0.02136 0.02169 0.02226 0.02556 0.02974 0.03014 0.03833 0.04131 0.04494 0.05081 0.05263 0.05392 0.05694 0.05918 0.06326 0.06342 0.06715 0.06975 0.07139 0.07421 0.08218 0.08854 0.09356 0.09668 0.10017 0.13129 0.13337 0.14188 0.14780 0.15774 0.15971 0.15995 0.15998 0.16001 0.16006 0.16048 0.16094 0.16151 0.16264 0.18022 0.19303 0.21807 0.21977 0.22378 0.23320 0.23587 0.24034 0.24986 0.25232 0.26960 0.27274 0.29924 0.30556 0.31116 0.31808 0.32249 0.32517 0.32615 0.32705 0.32865 0.32995 0.33292 0.33387 0.33527 0.33607 0.33651 0.33738 0.33786 0.34451 0.34764 0.35095 0.35427 0.35592 0.36014 0.36200 0.41732 0.42044 0.45188 0.45592 0.45893 0.47904 0.49106 0.50150 0.59197</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.28956669D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00172007 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.66241 1.86939 2.81972 2.81775 2.80588 2.97148 3.01245 2.98816 2.90958 2.93763 2.08848 2.08794 2.09042 2.08203 2.08488 2.09404 2.85970 2.09702 2.09392 2.67818 2.69018 2.11061 2.08653 2.08759 2.66745 2.06752 2.66745 2.06792 2.56541 2.07858 2.67300 2.66843 2.07072 2.07437 2.07138 2.07435 1.93306 1.80348 1.98002 1.97427 1.78817 1.88582 1.97113 1.91331 2.00228 1.89816 1.81375 1.96086 1.92764 1.96659 1.91100 1.88370 1.89552 1.90031 1.91152 1.90046 1.97546 1.87938 1.83430 1.93557 1.89662 1.98223 1.92954 1.88429 2.01635 1.87243 1.88451 1.90215 1.91063 1.87249 2.09044 2.13149 2.05949 2.00160 1.90457 1.90260 1.88286 1.88921 1.87936 2.11006 2.11790 2.05523 2.10845 2.09820 2.07652 2.17993 2.02491 2.07825 2.03198 2.14038 2.11083 2.11077 2.08885 2.08356 2.06657 2.11049 2.10611 2.12380 2.12308 2.03628 -3.13968 0.00207 0.51313 -1.55391 2.67845 -1.63117 2.58497 0.53415 -0.71756 -2.86644 1.34819 1.43056 -0.71832 -2.78687 1.00146 -1.11268 3.12234 -1.04557 3.12348 1.07531 -0.31324 -2.44425 1.73474 1.70619 -0.42482 -2.52901 -2.47666 1.67552 -0.42868 -0.11350 1.95345 -2.24025 -2.11293 -0.04598 2.04351 2.02903 -2.18722 -0.09772 -3.02090 1.13742 -0.87577 -1.08504 3.07329 1.06010 1.11682 -1.00804 -3.02123 -0.58257 2.62424 -2.62311 0.58369 1.51069 -1.56568 0.64773 2.76638 -1.39570 2.77493 -1.38961 0.73149 -1.41179 0.70686 2.82796 2.09454 -1.06230 -2.07980 1.04654 -0.03671 3.08963 -3.09943 0.04321 -0.02039 3.12226 3.09782 -0.03831 0.02034 -3.11579 -3.13446 0.00698 0.00612 -3.13562 -0.00687 3.13621 3.12933 -0.01078 3.12311 -0.01055 -0.00280 -3.13646 -3.13481 0.00405 0.00694 -3.13738 -0.00697 3.13735 3.13315 -0.00572</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">-0.00001 0.00000 0.00006 0.00000 0.00000 -0.00008 0.00001 -0.00003 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00014 0.00004 -0.00002 0.00004 -0.00004 0.00001 0.00004 -0.00013 0.00008 -0.00005 -0.00001 0.00000 -0.00002 0.00006 0.00001 -0.00002 0.00012 -0.00003 0.00011 -0.00017 0.00002 -0.00004 -0.00006 0.00011 -0.00002 0.00004 -0.00002 0.00006 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00007 -0.00008 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00066 -0.00084 -0.00091 -0.00075 -0.00093 -0.00100 0.00020 0.00029 0.00028 0.00033 0.00042 0.00041 0.00021 0.00018 0.00020 0.00001 -0.00002 0.00000 -0.00067 -0.00062 -0.00063 -0.00063 -0.00058 -0.00059 -0.00054 -0.00049 -0.00050 0.00084 0.00103 0.00101 0.00085 0.00104 0.00102 0.00081 0.00100 0.00098 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00005 -0.00007 -0.00005 0.00010 -0.00006 0.00014 -0.00002 0.00012 -0.00004 0.00030 0.00019 0.00017 0.00025 0.00014 0.00012 0.00029 0.00018 0.00017 0.00033 0.00027 0.00039 0.00033 0.00032 0.00026 -0.00012 -0.00008 0.00003 0.00007 0.00011 0.00019 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00006 -0.00009 0.00001 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">0.00004 0.00002 -0.00005 -0.00004 -0.00014 0.00000 -0.00002 0.00007 -0.00002 -0.00012 0.00002 -0.00004 -0.00009 0.00006 0.00005 -0.00008 0.00003 -0.00003 0.00003 -0.00003 -0.00008 0.00007 -0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00004 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00004 0.00022 0.00005 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00021 -0.00017 -0.00002 -0.00010 0.00005 0.00008 -0.00002 0.00003 0.00005 0.00004 -0.00012 -0.00010 0.00007 0.00007 0.00001 -0.00010 0.00008 0.00005 0.00000 -0.00005 0.00005 -0.00001 0.00005 -0.00013 -0.00002 0.00006 -0.00017 0.00012 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00002 -0.00005 0.00007 0.00006 0.00004 -0.00011 0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00008 0.00001 0.00008 0.00008 0.00001 -0.00091 -0.00083 -0.00086 -0.00113 -0.00106 -0.00109 0.00043 0.00041 0.00047 0.00066 0.00064 0.00070 0.00012 0.00009 0.00010 -0.00022 -0.00026 -0.00025 -0.00071 -0.00073 -0.00073 -0.00075 -0.00077 -0.00077 -0.00096 -0.00098 -0.00098 0.00101 0.00103 0.00109 0.00104 0.00106 0.00111 0.00114 0.00116 0.00122 -0.00043 -0.00028 -0.00038 -0.00045 -0.00031 -0.00041 -0.00033 -0.00019 -0.00029 -0.00075 -0.00044 -0.00090 -0.00060 -0.00087 -0.00057 0.00018 0.00010 0.00008 0.00008 0.00000 -0.00002 0.00015 0.00007 0.00005 0.00038 0.00041 0.00030 0.00034 0.00029 0.00032 0.00044 0.00043 0.00015 0.00015 -0.00034 -0.00044 -0.00003 -0.00013 -0.00019 -0.00012 -0.00019 -0.00012 -0.00011 -0.00016 -0.00002 -0.00006 0.00002 -0.00009 -0.00001 -0.00012 0.00005 0.00013 -0.00002 0.00006 0.00014 0.00006 0.00019 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00003 0.00002 0.00001 -0.00005 -0.00014 -0.00007 -0.00001 0.00004 -0.00002 -0.00017 0.00003 -0.00002 -0.00010 0.00009 0.00005 -0.00007 0.00004 -0.00003 0.00003 -0.00003 -0.00008 0.00009 -0.00001 0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00004 0.00004 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00005 0.00036 0.00009 0.00002 0.00004 -0.00005 0.00003 0.00000 0.00007 -0.00009 -0.00007 -0.00011 0.00005 0.00006 0.00003 0.00004 0.00002 0.00015 -0.00015 0.00000 -0.00010 0.00008 -0.00003 -0.00016 0.00019 0.00003 0.00004 -0.00007 0.00011 0.00003 0.00005 -0.00016 -0.00006 0.00003 -0.00011 0.00005 0.00005 0.00002 0.00006 0.00000 0.00000 -0.00003 -0.00005 0.00000 0.00004 -0.00004 -0.00002 -0.00009 0.00010 0.00008 0.00002 -0.00010 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00007 0.00002 0.00006 0.00006 0.00001 -0.00157 -0.00167 -0.00177 -0.00189 -0.00199 -0.00209 0.00063 0.00070 0.00076 0.00099 0.00106 0.00112 0.00033 0.00027 0.00030 -0.00021 -0.00027 -0.00025 -0.00138 -0.00135 -0.00136 -0.00138 -0.00135 -0.00136 -0.00151 -0.00147 -0.00149 0.00185 0.00205 0.00210 0.00189 0.00209 0.00214 0.00195 0.00215 0.00220 -0.00043 -0.00031 -0.00039 -0.00041 -0.00029 -0.00037 -0.00038 -0.00026 -0.00034 -0.00065 -0.00050 -0.00076 -0.00062 -0.00075 -0.00061 0.00048 0.00029 0.00025 0.00033 0.00014 0.00010 0.00044 0.00025 0.00021 0.00071 0.00068 0.00069 0.00066 0.00061 0.00058 0.00031 0.00035 0.00018 0.00022 -0.00023 -0.00024 -0.00008 -0.00010 -0.00017 -0.00012 -0.00021 -0.00016 -0.00008 -0.00011 -0.00006 -0.00009 -0.00004 -0.00018 -0.00001 -0.00015 0.00001 0.00012 -0.00005 0.00006 0.00014 0.00003 0.00017 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.66244 1.86941 2.81972 2.81770 2.80573 2.97140 3.01244 2.98820 2.90956 2.93746 2.08851 2.08792 2.09032 2.08212 2.08493 2.09397 2.85974 2.09699 2.09395 2.67814 2.69010 2.11071 2.08652 2.08760 2.66742 2.06755 2.66748 2.06792 2.56540 2.07862 2.67304 2.66839 2.07072 2.07440 2.07139 2.07439 1.93301 1.80384 1.98010 1.97429 1.78821 1.88577 1.97116 1.91332 2.00235 1.89808 1.81367 1.96074 1.92769 1.96666 1.91103 1.88374 1.89554 1.90046 1.91136 1.90047 1.97536 1.87946 1.83428 1.93542 1.89681 1.98226 1.92958 1.88422 2.01646 1.87246 1.88456 1.90198 1.91057 1.87253 2.09034 2.13153 2.05954 2.00161 1.90463 1.90260 1.88286 1.88917 1.87932 2.11006 2.11794 2.05519 2.10843 2.09812 2.07662 2.18002 2.02492 2.07815 2.03200 2.14040 2.11078 2.11075 2.08887 2.08357 2.06661 2.11048 2.10608 2.12373 2.12309 2.03634 -3.13962 0.00207 0.51156 -1.55558 2.67668 -1.63306 2.58298 0.53206 -0.71693 -2.86574 1.34895 1.43155 -0.71726 -2.78576 1.00179 -1.11241 3.12264 -1.04579 3.12321 1.07506 -0.31462 -2.44559 1.73338 1.70480 -0.42617 -2.53038 -2.47817 1.67405 -0.43016 -0.11164 1.95550 -2.23815 -2.11103 -0.04389 2.04564 2.03098 -2.18506 -0.09553 -3.02133 1.13711 -0.87615 -1.08545 3.07299 1.05973 1.11644 -1.00830 -3.02156 -0.58322 2.62373 -2.62388 0.58307 1.50994 -1.56629 0.64821 2.76667 -1.39545 2.77526 -1.38947 0.73159 -1.41134 0.70711 2.82818 2.09525 -1.06163 -2.07910 1.04721 -0.03610 3.09021 -3.09912 0.04357 -0.02021 3.12247 3.09759 -0.03855 0.02026 -3.11589 -3.13463 0.00687 0.00592 -3.13578 -0.00694 3.13610 3.12927 -0.01087 3.12308 -0.01073 -0.00280 -3.13661 -3.13480 0.00417 0.00690 -3.13732 -0.00683 3.13738 3.13332 -0.00566</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">0.000038 0.000010 0.008788 0.001720</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">-1.137075e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 35 5 6 9 4 5 7 8 6 17 18 19 20 21 22 12 23 24 10 11 25 26 27 13 28 14 29 16 30 15 15 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4089 0.9892 1.4921 1.4911 1.4848 1.5724 1.5941 1.5813 1.5397 1.5545 1.1052 1.1049 1.1062 1.1018 1.1033 1.1081 1.5133 1.1097 1.1081 1.4172 1.4236 1.1169 1.1041 1.1047 1.4116 1.0941 1.4116 1.0943 1.3576 1.0999 1.4145 1.4121 1.0958 1.0977 1.0961 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">13 5 5 6 4 4 4 5 5 7 3 3 3 6 6 17 2 2 2 3 3 19 2 2 2 4 4 21 3 3 3 12 12 23 3 3 10 2 2 2 25 25 26 8 8 13 8 8 14 7 7 16 1 1 10 11 11 15 13 13 14 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">35 6 9 9 5 7 8 7 8 8 6 17 18 17 18 18 3 19 20 19 20 20 4 21 22 21 22 22 12 23 24 23 24 24 10 11 11 25 26 27 26 27 27 13 28 28 14 29 29 16 30 30 10 15 15 15 31 31 14 32 32 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">110.7561 103.332 113.4466 113.1173 102.4547 108.0496 112.9376 109.6248 114.7222 108.7567 103.92 112.3488 110.4458 112.6776 109.4921 107.9278 108.6053 108.8797 109.5218 108.8886 113.1856 107.6807 105.0978 110.9003 108.6685 113.5737 110.5544 107.9617 115.5283 107.2823 107.9745 108.985 109.4708 107.286 119.7736 122.1251 117.9998 114.683 109.124 109.0109 107.8799 108.2436 107.6796 120.8975 121.3467 117.7558 120.8052 120.2183 118.9758 124.901 116.0187 119.0747 116.4239 122.6345 120.9416 120.9382 119.6825 119.3792 118.406 120.9224 120.6714 121.685 121.6434 116.6701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">35 35 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 17 17 17 18 18 18 3 3 23 23 24 24 3 3 11 11 3 3 10 10 8 8 28 28 8 8 29 29 7 7 30 30 1 1 10 10 11 11 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">13 13 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">10 15 3 19 20 3 19 20 4 21 22 4 21 22 25 26 27 25 26 27 6 17 18 6 17 18 6 17 18 2 19 20 2 19 20 2 19 20 12 23 24 12 23 24 12 23 24 10 11 10 11 10 11 2 21 22 2 21 22 2 21 22 16 30 16 30 16 30 13 28 13 28 14 29 14 29 1 15 1 15 15 31 15 31 33 34 33 34 14 32 14 32 13 32 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-179.8903 0.1184 29.4004 -89.0323 153.464 -93.4592 148.1082 30.6045 -41.1131 -164.2349 77.2458 81.9649 -41.1569 -159.6762 57.3792 -63.7517 178.8969 -59.907 178.9621 61.6107 -17.9473 -140.0449 99.3935 97.7573 -24.3403 -144.9019 -141.9022 96.0002 -24.5614 -6.5028 111.9243 -128.3567 -121.0618 -2.6347 117.0843 116.2547 -125.3182 -5.5992 -173.0851 65.1692 -50.1777 -62.1679 176.0863 60.7395 63.9891 -57.7567 -173.1035 -33.379 150.3576 -150.2934 33.4432 86.5564 -89.7071 37.1121 158.5018 -79.9679 158.9916 -79.6187 41.9115 -80.8895 40.5002 162.0304 120.0083 -60.8655 -119.1636 59.9626 -2.1033 177.0228 -177.5842 2.4758 -1.168 178.892 177.4922 -2.1948 1.1654 -178.5216 -179.5913 0.4001 0.3508 -179.6578 -0.3935 179.6914 179.2973 -0.6177 178.9412 -0.6045 -0.1603 -179.706 -179.6114 0.2323 0.3978 -179.7586 -0.3993 179.7567 179.516</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.69127"
                                 y3="0.897562"
                                 z3="-1.135944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.971098"
                                 y3="1.024672"
                                 z3="0.432124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.993639"
                                 y3="-0.205616"
                                 z3="-0.454699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.429393"
                                 y3="0.882881"
                                 z3="-1.482335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.156413"
                                 y3="-0.220677"
                                 z3="0.5901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.802762"
                                 y3="1.401595"
                                 z3="-1.010067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.891885"
                                 y3="-1.59409"
                                 z3="-1.13346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.367714"
                                 y3="0.156959"
                                 z3="0.131273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.50922"
                                 y3="2.110835"
                                 z3="1.346299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.442199"
                                 y3="0.374211"
                                 z3="-0.742168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.58325"
                                 y3="0.26371"
                                 z3="1.516286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.589816"
                                 y3="-2.694148"
                                 z3="-0.158916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.696618"
                                 y3="0.698363"
                                 z3="-0.206622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.842704"
                                 y3="0.587692"
                                 z3="2.025271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.925236"
                                 y3="0.812617"
                                 z3="1.171932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.245825"
                                 y3="-3.852326"
                                 z3="-0.12916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.484366"
                                 y3="0.482255"
                                 z3="-2.505945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.700195"
                                 y3="1.711105"
                                 z3="-1.520925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.842461"
                                 y3="-1.073484"
                                 z3="0.389957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.799126"
                                 y3="-0.3564"
                                 z3="1.628578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.915414"
                                 y3="2.488263"
                                 z3="-1.171134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.627049"
                                 y3="0.906184"
                                 z3="-1.566582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.096306"
                                 y3="-1.580373"
                                 z3="-1.90922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.833512"
                                 y3="-1.797483"
                                 z3="-1.684379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.451506"
                                 y3="2.39201"
                                 z3="1.232304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.675736"
                                 y3="1.793246"
                                 z3="2.387558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.128928"
                                 y3="3.005812"
                                 z3="1.179837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.331535"
                                 y3="0.296562"
                                 z3="-1.82131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.244706"
                                 y3="0.090555"
                                 z3="2.206382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.232266"
                                 y3="-2.482081"
                                 z3="0.529541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.985193"
                                 y3="0.6659"
                                 z3="3.103668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.902684"
                                 y3="1.064101"
                                 z3="1.564808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.009681"
                                 y3="-4.646707"
                                 z3="0.563471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.063835"
                                 y3="-4.101222"
                                 z3="-0.788375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.556601"
                                 y3="1.117913"
                                 z3="-0.71375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.845593 0.000000 4.861015 2.492069 0.000000 5.132387 2.462136 1.559084 0.000000 6.198797 1.496517 1.563290 2.457923 0.000000 6.514779 1.500108 2.482838 1.542156 2.368558 0.000000 5.216670 3.692167 1.548848 2.558518 2.540857 3.555391 0.000000 3.633229 3.462817 1.525813 2.521961 2.593135 3.592171 2.500462 0.000000 6.788198 1.492916 3.302503 3.267272 2.476340 2.478235 4.742515 3.683839 0.000000 2.342494 4.612944 2.520346 3.008759 3.883148 4.375726 3.078192 1.401647 4.794921 0.000000 4.134717 3.793133 2.567417 3.664128 2.932270 4.375194 3.556487 1.405743 3.606125 2.418805 0.000000 5.672976 4.455273 2.538376 3.905312 3.022137 4.732515 1.500370 3.021570 5.388659 3.726137 3.596013 0.000000 1.375737 5.712922 3.807455 4.322668 5.003130 5.602075 4.357949 2.414764 5.613144 1.401945 2.761098 4.723564 0.000000 3.675118 5.089377 3.850251 4.805940 4.325056 5.608571 4.713357 2.438925 4.660495 2.804407 1.396515 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.13226 0.85948 0.94605 0.89028 1.00467 1.29849 1.17058 0.20998 0.51113 0.41060 1.15954 0.83071 0.84616 0.74200 1.18472 0.89181 0.89497 0.39619 0.04682 0.05520 1.17434 0.81382 0.72395 0.54514 0.86899 0.86138 0.85993 -0.03479 -0.05257 -0.04085 1.17429 0.81410 0.72355 0.66054 0.88824 0.88702 0.89432 0.13198 0.19793 0.19435 1.17435 0.81404 0.72722 0.70205 0.86223 0.84403 0.92152 0.15596 0.14241 0.19665 1.17436 0.81415 0.73282 0.63587 0.89628 0.93405 0.79478 0.14922 0.20700 0.08561 1.17429 0.81407 0.72742 0.68682 0.92471 0.86472 0.88438 0.25363 0.11252 0.17491 1.17441 0.81380 0.75688 0.39862 0.90407 0.75629 0.92654 -0.15246 0.20847 -0.28377 1.17429 0.81428 0.73517 0.69075 0.93334 0.86295 0.88349 0.21027 0.16478 0.18060 1.17426 0.81399 0.74490 0.53952 0.90373 0.81284 0.94521 0.10085 0.24168 0.25049 1.17430 0.81399 0.74577 0.54511 0.92491 0.79986 0.92225 0.13328 0.25307 0.12113 1.17445 0.81405 0.76349 0.42566 0.85477 0.90033 0.83704 0.12422 -0.00782 0.10783 1.17443 0.81389 0.77742 0.30921 0.85316 0.80972 0.88391 -0.01389 0.18445 -0.08094 1.17438 0.81406 0.75461 0.51750 0.91501 0.76187 0.94270 -0.01331 0.22972 0.13235 1.17427 0.81412 0.74275 0.54352 0.92998 0.82722 0.90314 0.18003 0.27327 0.05885 1.17440 0.81423 0.75336 0.58538 0.86352 0.91745 0.85940 0.23189 0.15997 0.27391 0.51726 0.24884 0.51582 0.23796 0.51367 0.24155 0.51824 0.27049 0.51594 0.26764 0.51567 0.26419 0.51148 0.26029 0.51291 0.26421 0.51826 0.25979 0.51576 0.26064 0.51567 0.25941 0.51543 0.21467 0.51977 0.26596 0.51757 0.23536 0.51911 0.25405 0.51885 0.25129 0.52078 0.26216 0.52105 0.25498 0.48499 0.16005</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.2081 0.8485 0.6154</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4443</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.3088 -97.2040 -93.3858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4691 8.1672 0.5663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.9907 -2.9045 0.9137 4.4691 8.1672 0.5663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">181.5629 -7.4857 -0.5894 7.6353 15.2506 -1.8424 10.6122 -2.4226 -2.2240 2.0128</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2418.3360 -1529.0403 -795.1075 92.3059 38.2594 -69.6473 -123.3755 -31.3085 -73.4627 -664.1869 -597.4257 -412.5576 -9.1772 -8.6015 -26.9431</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="3.673141"
                                 y3="1.539676"
                                 z3="-1.054313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.028757"
                                 y3="1.03963"
                                 z3="0.336681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.933459"
                                 y3="-0.143809"
                                 z3="-0.366638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.388369"
                                 y3="0.91582"
                                 z3="-1.435657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.110752"
                                 y3="-0.077171"
                                 z3="0.706098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.903394"
                                 y3="1.111159"
                                 z3="-1.147405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.925399"
                                 y3="-1.565573"
                                 z3="-1.058682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.470168"
                                 y3="0.139295"
                                 z3="0.199317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.701799"
                                 y3="2.321039"
                                 z3="1.011766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.45925"
                                 y3="0.722969"
                                 z3="-0.631094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.843891"
                                 y3="-0.23735"
                                 z3="1.520322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.66854"
                                 y3="-2.73804"
                                 z3="-0.137061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.768185"
                                 y3="0.946205"
                                 z3="-0.152201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.154625"
                                 y3="-0.011353"
                                 z3="1.992958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.13141"
                                 y3="0.586074"
                                 z3="1.166568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.526059"
                                 y3="-3.771324"
                                 z3="0.062807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.191221"
                                 y3="0.580454"
                                 z3="-2.470103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.857363"
                                 y3="1.872357"
                                 z3="-1.281203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.674862"
                                 y3="-1.028323"
                                 z3="0.678252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.750453"
                                 y3="0.068124"
                                 z3="1.737094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.306256"
                                 y3="2.063946"
                                 z3="-1.530955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.493807"
                                 y3="0.286281"
                                 z3="-1.593407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.141837"
                                 y3="-1.54543"
                                 z3="-1.844205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.899439"
                                 y3="-1.703148"
                                 z3="-1.568691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.66386"
                                 y3="2.691827"
                                 z3="0.831101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.83364"
                                 y3="2.199834"
                                 z3="2.101292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.410429"
                                 y3="3.097608"
                                 z3="0.672412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.236684"
                                 y3="1.016338"
                                 z3="-1.661349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.115639"
                                 y3="-0.713147"
                                 z3="2.184212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.298025"
                                 y3="-2.736384"
                                 z3="0.387922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.420974"
                                 y3="-0.303978"
                                 z3="3.014799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.14832"
                                 y3="0.763414"
                                 z3="1.539941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.278417"
                                 y3="-4.603957"
                                 z3="0.731302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.499208"
                                 y3="-3.818146"
                                 z3="-0.442897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.561407"
                                 y3="1.655478"
                                 z3="-0.634586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.862970 0.000000 4.952554 2.507082 0.000000 5.114050 2.418137 1.572437 0.000000 6.258328 1.492129 1.594121 2.468802 0.000000 6.591139 1.491087 2.462759 1.554525 2.340060 0.000000 5.548799 3.627428 1.581266 2.552207 2.595158 3.329448 0.000000 3.713717 3.615515 1.539683 2.594281 2.639097 3.760200 2.537074 0.000000 6.746783 1.484807 3.332042 3.112816 2.488812 2.483238 4.748485 3.934649 0.000000 2.397382 4.602072 2.558573 2.965374 3.895282 4.410207 3.332688 1.417230 4.750489 0.000000 4.217965 4.246068 2.593905 3.879510 3.068963 4.793474 3.397915 1.423581 4.401807 2.435051 0.000000 6.163636 4.479492 2.617809 3.944008 3.141833 4.564175 1.513288 3.112694 5.572094 4.092694 3.359735 0.000000 1.408887 5.818270 3.864749 4.350301 5.058458 5.760594 4.557774 2.460802 5.758968 1.411554 2.810879 5.038350 0.000000 3.741317 5.542136 3.888638 5.016758 4.455758 6.058504 4.605937 2.465205 5.476098 2.812193 1.411553 4.465654 2.427979 0.000000 2.476923 6.232341 4.405293 5.225773 5.303978 6.484523 5.102845 2.866599 6.087725 2.458953 2.456809 5.214289 1.414489 1.412072 0.000000 7.515741 5.047612 3.700603 4.922770 3.795056 5.215390 2.546343 4.392778 6.276924 5.439875 4.497776 1.357557 6.382933 5.604489 6.472806 0.000000 5.156218 3.386062 2.239545 1.105177 3.371389 2.227715 2.582286 3.175002 4.175512 3.229126 4.553458 4.090071 4.602536 5.609263 5.648942 5.046357 0.000000 4.548365 2.833008 2.215207 1.104892 3.053032 2.187137 3.445795 2.637761 2.976738 2.666539 3.897906 4.753995 3.908580 4.831207 4.853495 5.839918 1.787164 0.000000 7.063537 2.125640 2.215095 3.146962 1.106203 2.821813 2.523132 3.388795 3.366034 4.676783 3.703559 2.759202 5.849374 5.107507 6.046282 3.036869 3.834253 3.944200 0.000000 6.274775 2.130503 2.266734 3.303944 1.101762 3.276816 3.341563 2.702033 2.550840 4.042194 2.621245 3.543664 4.975796 3.914258 4.942303 4.194634 4.275012 3.628082 1.782660 0.000000 7.015271 2.148090 3.443832 2.237312 3.319340 1.103274 4.366340 4.578155 2.626194 5.031701 5.641806 5.653278 6.328439 6.822466 7.134723 6.305517 2.748840 2.469040 3.852452 4.133276 0.000000 7.295668 2.123452 2.871466 2.203196 2.707889 1.108119 3.211232 4.352995 3.399183 5.064535 5.365177 4.387436 6.459498 6.697416 7.183372 4.804085 2.481337 3.092562 2.749417 3.765517 1.788622 0.000000 4.969494 4.446696 2.185043 2.788997 3.540686 3.894765 1.109695 2.718241 5.446060 3.029976 3.742029 2.148040 4.188001 4.727680 4.931755 3.241507 2.452007 3.536979 3.611981 4.244633 4.810330 3.828024 0.000000 6.467932 3.525427 2.193077 2.671682 2.804125 3.017570 1.108057 3.483603 4.847332 4.248049 4.383655 2.153063 5.550876 5.655347 6.166978 2.660554 2.555182 3.735345 2.470916 3.753375 4.021387 2.549597 1.786042 0.000000 5.776316 2.199352 3.163684 2.892799 2.807613 2.819475 4.716148 3.386539 1.116889 3.970923 3.917132 5.604592 4.863856 4.820573 5.247985 6.510114 3.947053 2.404952 3.858109 2.777074 2.944657 3.874738 5.237191 5.013013 0.000000 7.261670 2.120848 3.897951 4.030820 2.766566 3.426968 5.273054 4.333414 1.104146 5.298676 4.449902 5.837849 6.166867 5.457460 6.249779 6.443594 5.120311 3.931180 3.531466 2.418702 3.665385 4.212874 6.069576 5.438270 1.795502 0.000000 7.455582 2.119826 4.209725 3.645941 3.430673 2.741313 5.560334 4.902496 1.104706 5.572415 5.471758 6.498307 6.594224 6.509939 7.024788 7.148754 4.597429 3.440348 4.190990 3.614808 2.436008 3.611710 6.210866 5.509346 1.800095 1.783362 0.000000 2.564898 4.710271 2.780600 2.636654 4.243335 4.172934 3.421122 2.195183 4.935529 1.094086 3.442245 4.477576 2.151265 3.905474 3.431068 5.790265 2.595920 2.293973 4.995454 4.622933 4.663988 4.786976 2.914861 4.152042 4.175251 5.667950 5.601230 0.000000 5.312163 4.046335 2.816308 4.244882 2.747017 4.852043 3.510947 2.189099 4.303356 3.434191 1.094296 3.178591 3.904903 2.164845 3.437796 4.067921 5.004391 4.431778 3.186558 2.071859 5.764033 5.319527 4.121545 4.373205 4.073251 4.146152 5.407453 4.363049 0.000000 5.635259 5.032732 2.967720 4.416782 3.602063 5.235447 2.227157 2.886994 5.913177 3.788662 2.797405 1.099936 4.467089 3.667274 4.435435 2.122283 4.624671 5.036010 3.440905 3.725828 6.302071 5.238336 2.567926 3.118455 5.788858 6.091733 6.918745 4.377615 2.711717 0.000000 4.639468 6.219097 4.765710 5.983775 5.090980 6.904741 5.420616 3.453849 6.094724 3.907950 2.173727 5.040236 3.422485 1.095778 2.170915 6.026260 6.626788 5.825767 5.652581 4.378561 7.685838 7.521210 5.631973 6.452289 5.516272 5.891904 7.145825 5.001214 2.484323 4.162210 0.000000 2.749279 7.282483 5.502960 6.287474 6.370075 7.554430 6.157893 3.964290 7.044806 3.456317 3.452703 6.186651 2.191239 2.186391 1.097708 7.412445 6.680166 5.851963 7.106943 5.942879 8.166546 8.273308 5.932002 7.233457 6.164630 7.150257 7.958376 4.334726 4.342560 5.329212 2.509633 0.000000 8.090153 5.921950 4.606233 5.930914 4.602738 6.231583 3.544071 5.083207 7.075327 6.142238 4.918740 2.146544 6.925306 5.871078 6.824401 1.096126 6.093826 6.794858 3.839014 4.802372 7.327405 5.850355 4.156878 3.753709 7.306640 7.112465 7.991435 6.605923 4.380952 2.467976 6.114709 7.675417 0.000000 8.196218 4.948349 3.994764 4.962859 3.932681 4.995772 2.816052 4.989085 6.312423 6.027149 5.277560 2.147442 7.108373 6.487158 7.327440 1.097700 5.016779 5.981658 3.011800 4.518417 6.036075 4.377125 3.561755 2.469889 6.685852 6.542234 7.064127 6.230068 4.835302 3.112070 6.965143 8.313360 1.867237 0.000000 0.989241 7.676797 5.788159 6.048855 7.022621 7.502168 6.376525 4.442121 7.477140 3.239285 4.695354 6.848568 1.987815 3.933817 2.536271 8.184973 6.133313 5.461522 7.828788 6.927058 7.929089 8.226817 5.816313 7.341352 6.478905 7.903674 8.205983 3.537871 5.772422 6.205675 4.662503 2.386417 8.668894 8.935860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6680894 0.3792719 0.3114891</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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8450 LenP2D= 28179.</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= 198 RedAO= T EigKep= 6.30D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.587392984957</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.689595344568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102202359611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.873827524254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184232179686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.875898270355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002070746101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.887896760006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011998489650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479833495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000583073489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888505444084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025610589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888512525357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007081273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888478426967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034098391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888478986495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000559528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479027905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479408484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000380579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479420210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479421213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479421363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479421393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.888479421378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-673.888479421</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">6.710006762275e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.802743890630e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.340319654336e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   939524096 MDV=   745310938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310938 LenY=   745271293</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=  19701 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">8.68746614e-01 3.33820154e-01 2.42128987e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020342588 0.004166157 -0.016428547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011645055 0.011075486 0.006298852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000805239 0.002054083 -0.000011980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003794382 0.006856607 -0.006373811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014384153 -0.006536286 -0.001641329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016137300 -0.005902612 -0.001471567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001045120 -0.001518904 -0.011284695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007285478 -0.001874501 0.001327578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009959334 -0.002266156 0.000300731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001245263 -0.000087122 0.005271632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005973499 -0.001905095 0.006386740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006842688 0.015822406 -0.004588899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002881097 -0.000873922 -0.003358359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002561299 0.001086818 0.011882059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002706200 -0.000712720 0.000281742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006941646 -0.021507956 0.006368737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000929960 -0.002560162 -0.002824563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688892 -0.000742542 0.001895188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248938 0.000226390 -0.001784339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007034038 0.002257389 -0.003878669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163232 -0.000009550 0.003581067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554788 0.000596168 -0.001570231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880008 0.002707027 0.001255403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194967 -0.001127096 0.002318421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008464608 0.002247338 -0.001107444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000382110 -0.000731171 0.002300197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001108633 0.001845002 -0.000608026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000564878 0.000381924 -0.004274146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003296683 0.001157659 0.002293503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003241788 -0.002394499 0.003716807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000416003 0.000277518 0.003680128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008856932 0.002291428 0.002655313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005801202 -0.006739576 0.009506510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009253895 0.002291883 -0.010218797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000585751 0.000148586 0.000104793</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021507956</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006087083</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.898982875426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899080779586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097904160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899080530076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000249511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244475821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163945745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244729133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244715425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244902895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244912768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244912900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244912986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899244912985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-673.899244913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.703751586166e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.771493281275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.325058028393e+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=198153359.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138608 IEndB=      138608 NGot=   939524096 MDV=   745310938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310938 LenY=   745271293</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-18.792558 -13.979768 -9.967930 -9.918229 -9.915685 -9.911979 -9.910089 -9.908700 -9.906136 -9.902658 -9.901108 -9.898984 -9.898631 -9.898181 -9.889773 -9.889425 -0.969495 -0.839809 -0.778680 -0.735359 -0.694464 -0.674022 -0.671375 -0.643771 -0.620746 -0.591805 -0.564179 -0.548847 -0.512163 -0.508590 -0.497756 -0.465633 -0.445710 -0.428377 -0.426665 -0.414794 -0.401385 -0.395170 -0.382518 -0.379743 -0.368601 -0.355947 -0.349241 -0.344436 -0.340763 -0.333879 -0.324723 -0.311743 -0.308577 -0.299672 -0.299375 -0.292964 -0.282660 -0.277171 -0.272418 -0.226651 -0.218084 -0.197060 -0.154442 -0.040039 -0.030372 -0.017617 0.031943 0.068452 0.083988 0.090766 0.101965 0.106907 0.110057 0.111866 0.119385 0.120125 0.124723 0.128575 0.139045 0.143200 0.154381 0.157606 0.162990 0.163812 0.170223 0.177837 0.181360 0.184536 0.192285 0.198579 0.211536 0.216022 0.230668 0.231978 0.238976 0.245538 0.248138 0.263554 0.267935 0.283500 0.288976 0.291400 0.303189 0.313174 0.313652 0.325794 0.328284 0.335467 0.350955 0.357029 0.361739 0.369388 0.373687 0.376216 0.380617 0.382928 0.390491 0.394415 0.402519 0.405919 0.416424 0.421618 0.431830 0.440268 0.440359 0.456960 0.463419 0.480299 0.494017 0.498041 0.524438 0.527493 0.535197 0.539901 0.554802 0.583761 0.587581 0.600391 0.631305 0.633557 0.657374 0.667107 0.673054 0.695217 0.713688 0.719301 0.756631 0.768100 0.791868 0.822052 0.842060 0.849208 0.876671 0.895701 0.908376 0.924107 0.942772 0.957558 0.963652 0.997624 1.002836 1.012036 1.046123 1.049608 1.070539 1.087834 1.093052 1.102178 1.128459 1.141930 1.159672 1.171621 1.180085 1.212225 1.218395 1.246144 1.266830 1.291515 1.333802 1.348278 1.368887 1.454778 1.475565 1.509280 1.562744 1.725154 22.320105 22.434054 22.530286 22.544050 22.569196 22.604745 22.624401 22.650725 22.671030 22.683772 22.700030 22.710718 22.742353 22.791577 31.550083 41.519240</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">29.116998 22.049404 15.956611 15.959205 15.955109 15.957644 15.955631 15.954835 15.956895 15.957646 15.956655 15.953088 15.956492 15.954362 15.956538 15.956838 2.580996 1.637830 1.525751 1.474896 1.543332 1.675211 1.559853 1.532380 1.444970 1.470829 1.556211 1.552917 1.521129 1.432993 1.242097 1.265357 1.399262 1.158196 1.023687 1.390115 1.078858 1.139810 1.226229 1.204750 1.226355 1.272494 1.151565 1.129709 1.439466 1.416296 1.298944 1.434399 1.359918 1.368605 1.614832 1.323297 1.429207 1.436276 1.379822 1.133570 1.193256 1.630553 1.757405 1.411790 1.469073 1.451037 1.474255 1.115337 1.305327 1.557436 1.274467 1.279142 1.351116 1.395451 1.163930 1.194982 1.136151 1.259669 1.182014 1.239125 1.579116 1.381959 1.354815 1.357074 1.336970 1.152428 1.488401 1.407974 1.255900 1.166087 1.195861 1.180573 1.165396 1.310329 1.336975 1.352976 1.401768 1.560001 1.435758 1.420355 1.420396 1.403708 1.294505 1.595789 1.519706 1.451946 1.707297 1.485552 1.622409 1.730198 1.659187 1.510142 1.818538 1.875931 2.105720 2.047334 2.104802 1.872376 2.150687 2.195098 1.884651 2.194393 2.094706 1.791757 2.324561 1.993189 1.834173 1.763221 1.969645 1.958940 2.066867 1.882403 2.048151 2.145307 2.215640 2.147622 1.912492 2.487164 2.878261 2.157261 2.077544 2.373278 2.116169 2.257929 2.569751 2.565593 2.547885 2.348856 2.338867 2.329207 2.631978 2.581702 2.999454 2.850064 2.967792 2.786056 2.923859 2.897633 2.985074 2.826816 2.967327 2.881334 2.984959 2.855383 2.928654 2.614234 2.833287 2.741037 2.671328 2.642065 2.630846 2.772722 2.606686 2.653956 2.705804 2.642430 2.906298 2.746607 2.872498 2.765309 2.881956 2.975447 3.031543 3.110283 4.055001 5.048168 57.408323 57.396161 57.398202 57.405731 57.409147 57.404836 57.401802 57.398344 57.389959 57.404732 57.384615 57.398757 57.395363 57.383730 80.071339 105.845584</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.703751586166D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5153.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 15:00:19 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.433525 -0.048123 0.280652 -0.566313 -0.540454 -0.424126 -0.617473 0.497166 -0.649915 -0.527458 -0.433664 0.005968 0.288641 -0.228894 -0.447169 -0.633523 0.233894 0.246226 0.244777 0.211278 0.216420 0.220140 0.228231 0.222881 0.221945 0.223601 0.224914 0.269899 0.214266 0.247066 0.226838 0.229851 0.217055 0.223972 0.354957</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.13231 0.85944 0.94846 0.90028 1.01370 1.26769 1.17168 0.22920 0.49395 0.42539 1.15948 0.83079 0.84230 0.72579 1.17616 0.90449 0.90748 0.36737 0.04104 0.06968 1.17442 0.81384 0.72163 0.57390 0.85974 0.84705 0.84968 -0.03347 -0.04730 -0.01621 1.17431 0.81413 0.72188 0.67028 0.87300 0.89234 0.89141 0.10842 0.19497 0.21285 1.17436 0.81407 0.72785 0.70509 0.84087 0.87174 0.91110 0.14998 0.16083 0.16204 1.17436 0.81413 0.73244 0.64563 0.88342 0.94743 0.79191 0.12494 0.26790 0.08630 1.17432 0.81406 0.72735 0.69087 0.92680 0.85216 0.87934 0.24600 0.09565 0.18066 1.17444 0.81384 0.75583 0.42869 0.89330 0.77609 0.89703 -0.15329 0.15061 -0.21033 1.17430 0.81432 0.73508 0.68765 0.93233 0.82899 0.91174 0.21671 0.12805 0.20916 1.17430 0.81399 0.74402 0.57085 0.89224 0.82328 0.92764 0.08864 0.25014 0.25167 1.17435 0.81403 0.74690 0.55489 0.91133 0.81224 0.90260 0.14093 0.25949 0.13910 1.17449 0.81410 0.76269 0.44797 0.90081 0.86571 0.80170 0.07418 0.03182 0.13299 1.17447 0.81393 0.77431 0.33073 0.86567 0.79373 0.86410 -0.01367 0.16381 -0.05888 1.17442 0.81410 0.75493 0.52158 0.90423 0.78190 0.91661 -0.00594 0.20242 0.14392 1.17432 0.81414 0.74260 0.55582 0.91791 0.83159 0.88718 0.17425 0.24714 0.07573 1.17446 0.81427 0.75398 0.59586 0.89405 0.88861 0.82464 0.19466 0.18921 0.28105 0.51418 0.26200 0.51507 0.24373 0.51556 0.23563 0.51823 0.27422 0.51635 0.25042 0.51660 0.26700 0.51091 0.26547 0.51380 0.26905 0.51165 0.28380 0.51388 0.25540 0.51390 0.26316 0.51362 0.21726 0.51752 0.24150 0.51535 0.24611 0.51628 0.26021 0.51320 0.26567 0.51326 0.27204 0.51302 0.27025 0.48523 0.16087</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="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.442094 -0.024565 0.256717 -0.553577 -0.517925 -0.468458 -0.587209 0.473806 -0.638337 -0.536764 -0.455846 -0.006476 0.291778 -0.208161 -0.420695 -0.610786 0.223821 0.241201 0.248809 0.207548 0.233227 0.216400 0.223619 0.217146 0.204549 0.230719 0.222936 0.269120 0.240985 0.238546 0.223505 0.221126 0.214707 0.216727 0.353899</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">7.57832528e-01 1.57423688e-01 2.55803730e-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">1.9262 0.4001 0.6502</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0720</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3801 8.5555 -1.0120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4888 -3.3645 -0.1243 2.3801 8.5555 -1.0120</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">174.6893 -6.8109 -6.0919 4.7120 16.3660 -0.7612 11.5739 -8.0544 2.6464 3.5119</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2605.9652 -1616.5531 -748.0070 72.4221 3.2083 -118.0761 -43.3069 -78.9444 -4.4474 -690.7350 -618.0026 -418.1725 21.4237 -29.1344 -60.6887</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">-673.8992449</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.583E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.72E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.593818,-2.501423,-0.0923951,1.769559,6.3607994,-0.7524307</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H19N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7578325 0.1574237 0.2558037</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="3.67314141"
                        y3="1.53967622"
                        z3="-1.05431347">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001276 -0.000005705 -0.000027110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000042420 0.000022307 -0.000001125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003259 0.000042666 0.000010524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040200 0.000016645 0.000019390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035911 -0.000024341 -0.000015807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000026668 -0.000032921 -0.000001596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020895 -0.000001283 -0.000014475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026320 -0.000021926 0.000024409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028839 -0.000040764 -0.000010973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012890 -0.000022767 0.000020624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006019 0.000006092 -0.000025398</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000021966 -0.000013662 -0.000014321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018702 -0.000005013 -0.000017562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034196 0.000007990 -0.000015225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000031058 -0.000024761 0.000012890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007833 -0.000010200 0.000008014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010686 -0.000017688 -0.000001087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000012123 -0.000008996 -0.000008491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018633 0.000031337 -0.000004981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002193 0.000020430 0.000022650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010651 0.000016112 0.000000314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009578 0.000026882 0.000006774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007541 -0.000012551 0.000017218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000016189 -0.000004469 0.000009017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000018718 0.000014101 -0.000006764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003319 0.000010387 -0.000008177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006121 0.000007771 -0.000004753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005762 0.000006534 -0.000006637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008775 0.000012461 -0.000007680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000035 -0.000009424 0.000020309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000624 0.000008001 -0.000000096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009655 -0.000003175 0.000002273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003591 0.000011071 0.000011069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000015488 0.000008269 0.000005036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000014644 -0.000009408 0.000001745</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-3.02875697"
                        y3="1.03963034"
                        z3="0.33668084"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.93345924"
                        y3="-0.14380888"
                        z3="-0.36663809"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.38836871"
                        y3="0.9158198"
                        z3="-1.43565731"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.11075174"
                        y3="-0.07717144"
                        z3="0.70609793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.90339424"
                        y3="1.11115853"
                        z3="-1.14740453"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.92539946"
                        y3="-1.56557301"
                        z3="-1.05868173"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47016821"
                        y3="0.13929512"
                        z3="0.19931724"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7017995"
                        y3="2.32103918"
                        z3="1.01176646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4592497"
                        y3="0.72296917"
                        z3="-0.63109447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.84389129"
                        y3="-0.23734978"
                        z3="1.52032214"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66854035"
                        y3="-2.73804007"
                        z3="-0.13706104"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76818468"
                        y3="0.94620542"
                        z3="-0.15220083"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.15462479"
                        y3="-0.01135283"
                        z3="1.99295833"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.13140951"
                        y3="0.5860743"
                        z3="1.16656832"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.52605937"
                        y3="-3.77132353"
                        z3="0.06280661"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.19122077"
                        y3="0.58045413"
                        z3="-2.47010294"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.85736318"
                        y3="1.87235675"
                        z3="-1.28120278"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.67486233"
                        y3="-1.0283232"
                        z3="0.67825206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.75045309"
                        y3="0.0681244"
                        z3="1.73709407"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.30625594"
                        y3="2.06394605"
                        z3="-1.53095498"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4938067"
                        y3="0.28628102"
                        z3="-1.59340749"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.14183702"
                        y3="-1.54543049"
                        z3="-1.84420501"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.89943888"
                        y3="-1.70314797"
                        z3="-1.56869149"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.66386036"
                        y3="2.69182693"
                        z3="0.83110066"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.83363967"
                        y3="2.19983377"
                        z3="2.10129183"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.4104288"
                        y3="3.09760797"
                        z3="0.6724123"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.23668393"
                        y3="1.01633791"
                        z3="-1.66134875"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.11563944"
                        y3="-0.71314663"
                        z3="2.18421176"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.2980253"
                        y3="-2.73638423"
                        z3="0.38792234"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.42097379"
                        y3="-0.30397836"
                        z3="3.01479913"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.14831958"
                        y3="0.76341397"
                        z3="1.53994086"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.27841686"
                        y3="-4.60395664"
                        z3="0.73130237"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4992077"
                        y3="-3.81814588"
                        z3="-0.44289683"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.56140723"
                        y3="1.65547796"
                        z3="-0.63458553"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/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">000217414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H19NO)]</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="3.67314"
                        y3="1.53968"
                        z3="-1.05431"/>
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                        id="a2"
                        x3="-3.02876"
                        y3="1.03963"
                        z3="0.33668"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.93346"
                        y3="-0.14381"
                        z3="-0.36664"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.38837"
                        y3="0.91582"
                        z3="-1.43566"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.11075"
                        y3="-0.07717"
                        z3="0.7061"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.90339"
                        y3="1.11116"
                        z3="-1.14741"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9254"
                        y3="-1.56557"
                        z3="-1.05868"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.47017"
                        y3="0.1393"
                        z3="0.19932"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.7018"
                        y3="2.32104"
                        z3="1.01177"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.45925"
                        y3="0.72297"
                        z3="-0.63109"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.84389"
                        y3="-0.23735"
                        z3="1.52032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.66854"
                        y3="-2.73804"
                        z3="-0.13706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.76819"
                        y3="0.94621"
                        z3="-0.1522"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.15463"
                        y3="-0.01135"
                        z3="1.99296"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.13141"
                        y3="0.58607"
                        z3="1.16657"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.52606"
                        y3="-3.77132"
                        z3="0.06281"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.19122"
                        y3="0.58045"
                        z3="-2.4701"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.85736"
                        y3="1.87236"
                        z3="-1.2812"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.67486"
                        y3="-1.02832"
                        z3="0.67825"/>
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                        id="a20"
                        x3="-1.75045"
                        y3="0.06812"
                        z3="1.73709"/>
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                        id="a21"
                        x3="-3.30626"
                        y3="2.06395"
                        z3="-1.53096"/>
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                        id="a22"
                        x3="-3.49381"
                        y3="0.28628"
                        z3="-1.59341"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.14184"
                        y3="-1.54543"
                        z3="-1.84421"/>
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                        id="a24"
                        x3="-1.89944"
                        y3="-1.70315"
                        z3="-1.56869"/>
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                        id="a25"
                        x3="-1.66386"
                        y3="2.69183"
                        z3="0.8311"/>
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                        id="a26"
                        x3="-2.83364"
                        y3="2.19983"
                        z3="2.10129"/>
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                        id="a27"
                        x3="-3.41043"
                        y3="3.09761"
                        z3="0.67241"/>
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                        id="a28"
                        x3="1.23668"
                        y3="1.01634"
                        z3="-1.66135"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.11564"
                        y3="-0.71315"
                        z3="2.18421"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.29803"
                        y3="-2.73638"
                        z3="0.38792"/>
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                        id="a31"
                        x3="2.42097"
                        y3="-0.30398"
                        z3="3.0148"/>
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                        id="a32"
                        x3="4.14832"
                        y3="0.76341"
                        z3="1.53994"/>
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                        id="a33"
                        x3="-1.27842"
                        y3="-4.60396"
                        z3="0.7313"/>
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                        id="a34"
                        x3="-2.49921"
                        y3="-3.81815"
                        z3="-0.4429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.56141"
                        y3="1.65548"
                        z3="-0.63459"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
               </bondArray>
               <formula concise="C14H19NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.15589999999992</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/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/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-21741.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=000217414-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">000217414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000373 0.000086 0.089804 0.024020</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">-1.534431e-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">1102.1608657542</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.673141"
                                 y3="1.539676"
                                 z3="-1.054313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.028757"
                                 y3="1.03963"
                                 z3="0.336681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.933459"
                                 y3="-0.143809"
                                 z3="-0.366638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.388369"
                                 y3="0.91582"
                                 z3="-1.435657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.110752"
                                 y3="-0.077171"
                                 z3="0.706098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.903394"
                                 y3="1.111159"
                                 z3="-1.147405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.925399"
                                 y3="-1.565573"
                                 z3="-1.058682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.470168"
                                 y3="0.139295"
                                 z3="0.199317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.701799"
                                 y3="2.321039"
                                 z3="1.011766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.45925"
                                 y3="0.722969"
                                 z3="-0.631094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.843891"
                                 y3="-0.23735"
                                 z3="1.520322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.66854"
                                 y3="-2.73804"
                                 z3="-0.137061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.768185"
                                 y3="0.946205"
                                 z3="-0.152201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.154625"
                                 y3="-0.011353"
                                 z3="1.992958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.13141"
                                 y3="0.586074"
                                 z3="1.166568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.526059"
                                 y3="-3.771324"
                                 z3="0.062807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.191221"
                                 y3="0.580454"
                                 z3="-2.470103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.857363"
                                 y3="1.872357"
                                 z3="-1.281203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.674862"
                                 y3="-1.028323"
                                 z3="0.678252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.750453"
                                 y3="0.068124"
                                 z3="1.737094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.306256"
                                 y3="2.063946"
                                 z3="-1.530955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.493807"
                                 y3="0.286281"
                                 z3="-1.593407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.141837"
                                 y3="-1.54543"
                                 z3="-1.844205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.899439"
                                 y3="-1.703148"
                                 z3="-1.568691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.66386"
                                 y3="2.691827"
                                 z3="0.831101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.83364"
                                 y3="2.199834"
                                 z3="2.101292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.410429"
                                 y3="3.097608"
                                 z3="0.672412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.236684"
                                 y3="1.016338"
                                 z3="-1.661349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.115639"
                                 y3="-0.713147"
                                 z3="2.184212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.298025"
                                 y3="-2.736384"
                                 z3="0.387922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.420974"
                                 y3="-0.303978"
                                 z3="3.014799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.14832"
                                 y3="0.763414"
                                 z3="1.539941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.278417"
                                 y3="-4.603957"
                                 z3="0.731302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.499208"
                                 y3="-3.818146"
                                 z3="-0.442897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.561407"
                                 y3="1.655478"
                                 z3="-0.634586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 6.862969 0.000000 4.952553 2.507082 0.000000 5.114050 2.418136 1.572437 0.000000 6.258327 1.492128 1.594121 2.468802 0.000000 6.591138 1.491088 2.462760 1.554525 2.340060 0.000000 5.548798 3.627428 1.581266 2.552207 2.595159 3.329449 0.000000 3.713717 3.615515 1.539682 2.594280 2.639097 3.760200 2.537074 0.000000 6.746782 1.484806 3.332041 3.112815 2.488811 2.483238 4.748484 3.934648 0.000000 2.397381 4.602072 2.558573 2.965375 3.895282 4.410208 3.332688 1.417230 4.750489 0.000000 4.217964 4.246067 2.593905 3.879510 3.068963 4.793474 3.397915 1.423582 4.401807 2.435050 0.000000 6.163635 4.479492 2.617809 3.944008 3.141833 4.564176 1.513288 3.112694 5.572093 4.092694 3.359735 0.000000 1.408886 5.818270 3.864749 4.350302 5.058458 5.760595 4.557774 2.460803 5.758968 1.411554 2.810879 5.038350 0.000000 3.741316 5.542136 3.888637 5.016758 4.455758 6.058504 4.605937 2.465206 5.476098 2.812192 1.411553 4.465654 2.427979 0.000000 2.476922 6.232342 4.405293 5.225774 5.303979 6.484523 5.102844 2.866600 6.087725 2.458953 2.456809 5.214288 1.414489 1.412072 0.000000 7.515741 5.047612 3.700603 4.922771 3.795057 5.215391 2.546344 4.392778 6.276924 5.439875 4.497776 1.357557 6.382933 5.604489 6.472806 0.000000 5.156218 3.386062 2.239545 1.105177 3.371389 2.227715 2.582286 3.175002 4.175511 3.229127 4.553458 4.090071 4.602536 5.609263 5.648942 5.046357 0.000000 4.548365 2.833008 2.215208 1.104892 3.053033 2.187137 3.445796 2.637761 2.976738 2.666539 3.897906 4.753996 3.908580 4.831207 4.853495 5.839919 1.787165 0.000000 7.063536 2.125639 2.215095 3.146962 1.106203 2.821814 2.523133 3.388794 3.366034 4.676782 3.703558 2.759202 5.849374 5.107507 6.046282 3.036869 3.834253 3.944200 0.000000 6.274774 2.130503 2.266734 3.303943 1.101762 3.276817 3.341563 2.702033 2.550840 4.042194 2.621245 3.543663 4.975797 3.914258 4.942303 4.194634 4.275012 3.628083 1.782659 0.000000 7.015271 2.148091 3.443832 2.237312 3.319340 1.103273 4.366341 4.578155 2.626194 5.031701 5.641806 5.653278 6.328439 6.822467 7.134724 6.305518 2.748840 2.469040 3.852451 4.133276 0.000000 7.295668 2.123451 2.871467 2.203196 2.707889 1.108120 3.211232 4.352995 3.399183 5.064535 5.365177 4.387436 6.459498 6.697416 7.183372 4.804085 2.481338 3.092563 2.749416 3.765516 1.788622 0.000000 4.969493 4.446696 2.185043 2.788997 3.540686 3.894765 1.109694 2.718240 5.446059 3.029976 3.742028 2.148040 4.188001 4.727679 4.931755 3.241507 2.452007 3.536978 3.611981 4.244632 4.810329 3.828024 0.000000 6.467932 3.525427 2.193077 2.671682 2.804125 3.017570 1.108057 3.483602 4.847331 4.248049 4.383654 2.153063 5.550876 5.655347 6.166978 2.660555 2.555182 3.735346 2.470915 3.753374 4.021387 2.549598 1.786042 0.000000 5.776315 2.199352 3.163684 2.892799 2.807613 2.819475 4.716149 3.386539 1.116889 3.970923 3.917131 5.604592 4.863857 4.820573 5.247985 6.510114 3.947054 2.404953 3.858109 2.777074 2.944657 3.874738 5.237190 5.013014 0.000000 7.261670 2.120848 3.897952 4.030820 2.766566 3.426968 5.273055 4.333414 1.104147 5.298676 4.449902 5.837849 6.166868 5.457460 6.249780 6.443595 5.120311 3.931181 3.531466 2.418703 3.665385 4.212874 6.069576 5.438270 1.795502 0.000000 7.455581 2.119826 4.209726 3.645940 3.430673 2.741313 5.560334 4.902496 1.104707 5.572415 5.471758 6.498307 6.594224 6.509939 7.024788 7.148755 4.597429 3.440348 4.190990 3.614809 2.436008 3.611710 6.210866 5.509346 1.800095 1.783362 0.000000 2.564897 4.710271 2.780600 2.636654 4.243335 4.172934 3.421122 2.195183 4.935528 1.094087 3.442245 4.477576 2.151265 3.905474 3.431068 5.790265 2.595920 2.293973 4.995454 4.622933 4.663989 4.786977 2.914861 4.152043 4.175252 5.667951 5.601231 0.000000 5.312163 4.046335 2.816308 4.244882 2.747017 4.852043 3.510947 2.189099 4.303356 3.434191 1.094296 3.178590 3.904904 2.164846 3.437797 4.067921 5.004392 4.431779 3.186557 2.071859 5.764033 5.319526 4.121545 4.373205 4.073251 4.146153 5.407453 4.363049 0.000000 5.635259 5.032731 2.967719 4.416782 3.602063 5.235446 2.227157 2.886994 5.913176 3.788662 2.797404 1.099935 4.467089 3.667274 4.435435 2.122282 4.624670 5.036010 3.440904 3.725828 6.302071 5.238335 2.567925 3.118455 5.788858 6.091733 6.918745 4.377615 2.711717 0.000000 4.639467 6.219097 4.765710 5.983775 5.090980 6.904741 5.420616 3.453849 6.094724 3.907949 2.173728 5.040236 3.422485 1.095778 2.170914 6.026260 6.626788 5.825767 5.652581 4.378561 7.685838 7.521210 5.631973 6.452288 5.516272 5.891904 7.145826 5.001214 2.484324 4.162210 0.000000 2.749278 7.282483 5.502961 6.287475 6.370075 7.554431 6.157893 3.964291 7.044806 3.456317 3.452704 6.186651 2.191239 2.186392 1.097708 7.412446 6.680167 5.851963 7.106943 5.942880 8.166547 8.273308 5.932002 7.233458 6.164630 7.150258 7.958376 4.334726 4.342561 5.329212 2.509633 0.000000 8.090153 5.921950 4.606234 5.930914 4.602739 6.231584 3.544071 5.083207 7.075327 6.142238 4.918740 2.146544 6.925306 5.871079 6.824401 1.096125 6.093826 6.794859 3.839014 4.802372 7.327405 5.850355 4.156878 3.753709 7.306640 7.112465 7.991436 6.605924 4.380952 2.467977 6.114709 7.675418 0.000000 8.196217 4.948348 3.994764 4.962859 3.932681 4.995773 2.816052 4.989085 6.312423 6.027150 5.277560 2.147443 7.108373 6.487158 7.327441 1.097701 5.016779 5.981658 3.011800 4.518417 6.036075 4.377125 3.561755 2.469889 6.685853 6.542234 7.064127 6.230068 4.835302 3.112070 6.965144 8.313361 1.867237 0.000000 0.989241 7.676797 5.788159 6.048855 7.022621 7.502168 6.376525 4.442121 7.477139 3.239284 4.695354 6.848568 1.987815 3.933817 2.536271 8.184973 6.133313 5.461522 7.828788 6.927058 7.929089 8.226817 5.816313 7.341352 6.478905 7.903675 8.205983 3.537870 5.772422 6.205675 4.662503 2.386417 8.668894 8.935860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H19NO</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="-3.929941"
                                 y3="-0.906473"
                                 z3="-1.362854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.633066"
                                 y3="-1.384929"
                                 z3="0.586087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.818923"
                                 y3="0.069622"
                                 z3="-0.351265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.179955"
                                 y3="-1.109417"
                                 z3="-1.327012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.881194"
                                 y3="-0.117939"
                                 z3="0.822457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.615837"
                                 y3="-1.523124"
                                 z3="-0.898484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.095553"
                                 y3="1.431738"
                                 z3="-1.105267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.65239"
                                 y3="0.044459"
                                 z3="0.101755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.050908"
                                 y3="-2.557026"
                                 z3="1.287465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.653795"
                                 y3="-0.42438"
                                 z3="-0.784765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.063877"
                                 y3="0.552279"
                                 z3="1.366421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.959253"
                                 y3="2.682208"
                                 z3="-0.263967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.015388"
                                 y3="-0.410532"
                                 z3="-0.412803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.42719"
                                 y3="0.56332"
                                 z3="1.732124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.41904"
                                 y3="0.079227"
                                 z3="0.851309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.953865"
                                 y3="3.577831"
                                 z3="-0.03688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.122208"
                                 y3="-0.808732"
                                 z3="-2.388929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.490837"
                                 y3="-1.959836"
                                 z3="-1.176375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.591969"
                                 y3="0.729423"
                                 z3="0.800957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.421576"
                                 y3="-0.143841"
                                 z3="1.823437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.888595"
                                 y3="-2.548295"
                                 z3="-1.201531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.365233"
                                 y3="-0.8290"
                                 z3="-1.32805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.383797"
                                 y3="1.488778"
                                 z3="-1.954721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.116346"
                                 y3="1.384246"
                                 z3="-1.533655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.984332"
                                 y3="-2.770063"
                                 z3="1.033555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.113812"
                                 y3="-2.394109"
                                 z3="2.377713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.649408"
                                 y3="-3.453933"
                                 z3="1.04719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.400591"
                                 y3="-0.809229"
                                 z3="-1.777139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.323272"
                                 y3="0.945961"
                                 z3="2.069274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.033415"
                                 y3="2.863398"
                                 z3="0.173798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.722916"
                                 y3="0.953821"
                                 z3="2.712321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.477596"
                                 y3="0.08621"
                                 z3="1.141779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.791794"
                                 y3="4.476935"
                                 z3="0.568788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.958778"
                                 y3="3.441267"
                                 z3="-0.456937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.855686"
                                 y3="-0.856314"
                                 z3="-1.017778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                        </bondArray>
                        <formula concise="C14H19NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.15589999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,9,12,14,11,15,7,4,6,10,5,8,13,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,10.3,12.3,13.3/rA:35ONCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s3;s2;s8;s8;s7;s1s10;s11;s13s14;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s11;s12;s14;s15;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6680894 0.3792719 0.3114891</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= 9045 NPrTT= 45543 LenC2= 8450 LenP2D= 28179.</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= 198 RedAO= T EigKep= 6.30D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-673.614973268717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.709398807819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094425539102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.884759267467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175360459648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.885740946902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000981679435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.898096128788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012355181886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.898860652821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000764524033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.898891439726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030786905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.898899343076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007903350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899296684245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397341168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899296840908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899297057723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899297219456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899297232183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899297232814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899297232937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-673.899297232959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-673.899297233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.703749658029e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.771493139423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.325058010633e+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=198153691.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138940 IEndB=      138940 NGot=   939524096 MDV=   745310606</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   745310606 LenY=   745270961</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523544 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=198024970.</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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 3.05D+02 6.58D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 5.11D+01 1.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 1.70D-01 3.36D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 4.69D-05 5.92D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 5.82D-09 5.88D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 5.77D-13 9.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 3.91D-16 1.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 479 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 157.23 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">192.403 12.391 140.623 -3.649 16.482 138.656</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">332.971 36.589 220.852 3.039 52.780 271.102</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">PT2504.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Dec  6 15:11:02 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.79256 -13.97976 -9.96793 -9.91824 -9.91569 -9.91198 -9.91009 -9.90870 -9.90613 -9.90266 -9.90111 -9.89898 -9.89863 -9.89818 -9.88978 -9.88943 -0.96950 -0.83980 -0.77868 -0.73536 -0.69446 -0.67402 -0.67137 -0.64377 -0.62075 -0.59181 -0.56418 -0.54885 -0.51216 -0.50859 -0.49776 -0.46563 -0.44571 -0.42838 -0.42667 -0.41479 -0.40139 -0.39517 -0.38252 -0.37975 -0.36860 -0.35595 -0.34924 -0.34444 -0.34076 -0.33388 -0.32472 -0.31174 -0.30858 -0.29967 -0.29938 -0.29296 -0.28266 -0.27717 -0.27242 -0.22665 -0.21809 -0.19706 -0.15444</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.04003 -0.03037 -0.01762 0.03194 0.06844 0.08398 0.09077 0.10196 0.10690 0.11006 0.11186 0.11939 0.12013 0.12473 0.12857 0.13905 0.14319 0.15438 0.15760 0.16299 0.16382 0.17021 0.17783 0.18135 0.18453 0.19228 0.19858 0.21153 0.21602 0.23067 0.23197 0.23898 0.24553 0.24812 0.26356 0.26791 0.28352 0.28898 0.29138 0.30318 0.31317 0.31365 0.32579 0.32829 0.33545 0.35096 0.35702 0.36174 0.36938 0.37369 0.37621 0.38060 0.38292 0.39049 0.39440 0.40252 0.40590 0.41644 0.42161 0.43183 0.44025 0.44035 0.45698 0.46340 0.48027 0.49404 0.49802 0.52443 0.52749 0.53520 0.53990 0.55482 0.58376 0.58760 0.60038 0.63132 0.63355 0.65737 0.66711 0.67304 0.69524 0.71367 0.71928 0.75663 0.76811 0.79183 0.82205 0.84207 0.84922 0.87666 0.89569 0.90837 0.92410 0.94278 0.95756 0.96363 0.99762 1.00285 1.01204 1.04613 1.04959 1.07053 1.08783 1.09304 1.10216 1.12846 1.14194 1.15966 1.17161 1.18007 1.21221 1.21841 1.24614 1.26683 1.29153 1.33381 1.34827 1.36890 1.45478 1.47559 1.50929 1.56275 1.72515 22.32010 22.43405 22.53028 22.54405 22.56919 22.60474 22.62440 22.65073 22.67103 22.68377 22.70003 22.71072 22.74235 22.79158 31.55009 41.51923</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.442058 -0.024362 0.256476 -0.553552 -0.517910 -0.468692 -0.587258 0.473850 -0.638453 -0.536702 -0.455822 -0.006404 0.291630 -0.208112 -0.420592 -0.610850 0.223839 0.241245 0.248785 0.207553 0.233281 0.216444 0.223637 0.217185 0.204581 0.230733 0.222963 0.269090 0.240940 0.238571 0.223483 0.221102 0.214712 0.216753 0.353913</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.088145 -0.024362 0.256476 -0.088468 -0.061572 -0.018966 -0.146437 0.473850 0.019824 -0.267611 -0.214882 0.232168 0.291630 0.015371 -0.199490 -0.179385</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.91093876e-01 -2.08605903e-02 1.95358008e-01</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.92403411e+02 1.23911825e+01 1.40622683e+02 -3.64926660e+00 1.64821972e+01 1.38656130e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
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                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">28.5605 36.1466 63.6005 82.3446 123.1276 139.6028 162.3217 205.7564 220.2966 233.7479 253.2983 298.9370 317.0954 346.0621 359.5023 386.1216 398.3623 423.1941 449.2128 467.5638 482.5996 523.2437 600.8315 602.4908 620.6073 667.9330 702.7456 708.4938 778.4076 796.5138 818.4606 865.8071 868.9225 875.8259 890.7324 903.3650 932.4917 943.4277 948.7967 959.4429 980.7165 986.4024 994.5161 1011.3088 1020.5674 1055.5961 1062.8919 1090.7361 1103.8628 1116.1481 1122.6882 1142.5821 1152.5466 1181.1794 1186.5428 1207.6512 1234.8087 1245.8120 1264.0474 1283.5882 1290.3025 1299.7874 1303.7911 1311.3334 1327.1045 1328.7194 1381.5224 1426.1134 1427.2329 1449.1739 1457.7672 1463.9712 1467.2447 1473.1458 1474.0158 1482.0967 1483.6203 1586.4961 1624.6578 1654.2839 2880.3433 2959.8695 2980.2195 3000.3524 3002.9312 3023.1059 3026.0664 3060.8318 3072.5568 3079.9296 3082.0488 3084.6769 3102.0066 3115.7880 3138.7985 3159.5457 3164.2161 3190.8542 3583.2122</array>
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